COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 ZINC000001124884 KI Annotated Anodyne Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)Cn5nnc6ccccc6c5=O)sc4C)ccc32)c1 ZINC000001355033 KI Annotated Anodyne O=C(NCCc1ccccn1)c1ccc2cc(C(=O)N3C[C@H](CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1 ZINC000001483318 KI Annotated Reactive Cc1ccc(N(CC#N)c2cc(Nc3ccc(OC[C@H](O)CN(C)C)cc3)ncn2)c(Br)c1 ZINC000001487879 KI Annotated Mild COc1cc2nc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC ZINC000001487907 KI Annotated Anodyne O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1 ZINC000001493969 KI Annotated Anodyne CCOc1cc(C)ccc1S(=O)(=O)/N=C(\O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 ZINC000001494385 KI Annotated Mild [N-]=[N+]=NCCOCCOCCNC(=S)Nc1ccc(C2=C3C=CC(=O)C=C3Cc3cc(O)ccc32)c(C(=O)O)c1 ZINC000100008455 KI Annotated Mild O=C1N2C=C(c3ccc(O)cc3)N[C@@H](Cc3ccccc3)C2=N[C@]1(Cc1ccc(Br)cc1)OO ZINC000100031485 KI Annotated Reactive in-vivo O=C1N2C=C(c3ccc(O)cc3)N[C@@H](Cc3ccccc3)C2=N[C@]1(Cc1ccc(I)cc1)OO ZINC000100033975 KI Annotated Reactive in-vivo CC(=O)N1CCC2(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100036832 KI Annotated Anodyne CC(=O)N1CCC2(CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100036835 KI Annotated Anodyne CC(=O)N1CCC2(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1CN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100036836 KI Annotated Anodyne COc1ccccc1C(=O)N1C[C@H]2C(=O)N(C)C(=O)[C@H]2C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000100036846 KI Annotated Anodyne COc1ccccc1C(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@H]2C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000100036847 KI Annotated Anodyne COc1ccccc1C(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000100036849 KI Annotated Anodyne CCOC(=O)CC[C@H](NC(=O)[C@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1)C(=O)OCC ZINC000100046360 KI Annotated Bother CCOC(=O)CC[C@@H](NC(=O)[C@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1)C(=O)OCC ZINC000100046361 KI Annotated Bother CCOC(=O)CC[C@H](NC(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1)C(=O)OCC ZINC000100046363 KI Annotated Bother CCOC(=O)CC[C@@H](NC(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1)C(=O)OCC ZINC000100046364 KI Annotated Bother CCOC(=O)[C@@H]1CSCN1C(=O)[C@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1 ZINC000100046367 KI Annotated Bother CCOC(=O)[C@H]1CSCN1C(=O)[C@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1 ZINC000100046369 KI Annotated Bother CCOC(=O)[C@@H]1CSCN1C(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1 ZINC000100046370 KI Annotated Bother CCOC(=O)[C@H]1CSCN1C(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1[N+]2(C)Cc1ccccc1 ZINC000100046373 KI Annotated Bother COC(=O)[C@@]1(C(C)=O)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000100057154 KI Annotated Reactive C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@]12C ZINC000100066987 KI Annotated Mild in-vitro C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]12C ZINC000100066989 KI Annotated Mild in-vitro CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000100068924 KI Annotated Mild C[C@H]1CN[C@H](C)CN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cnc(CN)s3)C[C@@H]12 ZINC000100071231 KI Annotated Anodyne CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)[C@@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000100073790 KI Annotated Mild in-man CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)[C@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000100073792 KI Annotated Mild in-man COc1ccc(Cn2c(C)cc3c(c2=O)C=C2CC[C@H]([C@@H](C)Cn4cnc(N)c5ncnc4-5)C[C@@H]2O3)cc1 ZINC000100080372 KI Annotated Anodyne C=CC1=C(C)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C ZINC000100085183 KI Annotated Anodyne in-vitro C=CC1=C(C)C(=O)N[C@H]1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C ZINC000100085186 KI Annotated Anodyne in-vitro CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCCC5)C[C@@H]34)cc2)c1 ZINC000100089438 KI Annotated Anodyne C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CCC(=O)C1=O ZINC000100091731 KI Annotated Mild in-vitro C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000100091735 KI Annotated Mild in-vitro CC(=O)O[C@H]1C(=O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@H](C)/C=C/1C ZINC000100091812 KI Annotated Mild in-vitro CC(=O)O[C@H]1C(=O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@H](C)/C=C/1C ZINC000100091817 KI Annotated Mild in-vitro CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C/C[C@H](C)[C@@H]12 ZINC000100091823 KI Annotated Mild in-vitro CC1=C(O)C(=O)[C@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3C(C)=C(C)[C@@H](O)[C@@H]4/C=C/C[C@H](C)[C@H]12 ZINC000100091885 KI Annotated Mild in-vitro CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H]2C(=O)C(O)=C(C)[C@@H]2[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000100091888 KI Annotated Mild in-vitro C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)[C@H]3C(C)=C(O)C(=O)[C@@H]3CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000100091930 KI Annotated Mild in-vitro CCC(=O)[C@H](C)C(OC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)c1oc(CC)c(C)c(=O)c1C)[C@@H](C)C(=O)CC ZINC000100092761 KI Annotated Anodyne Cc1cc(-c2nnn(C[C@@H]3CC[C@@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)n1 ZINC000100098053 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@H]1C ZINC000100099252 KI Annotated Anodyne COc1ccc(COC[C@]23Oc4ccccc4[C@H]([C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)N(C(=O)CC(C)=O)C(=O)N3C)cc1 ZINC000100101947 KI Annotated Bother COc1cc2c(c(OC)c1OC)/C(=C\c1cccc(/C=C3/C(=O)Nc4cc(OC)c(OC)c(OC)c43)n1)C(=O)N2 ZINC000100103585 KI Annotated Anodyne CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=C/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100148887 KI Annotated Clean COc1ccc(COC[C@]23Oc4ccccc4[C@H]([C@H]2COC(=O)c2ccccc2)N(C(=O)CC(C)=O)C(=O)N3C)cc1 ZINC000100263534 KI Annotated Anodyne COc1ccc(COC[C@@]23N=C4SCc5ccccc5C(=O)N4[C@H](c4ccccc4O2)[C@H]3CO)cc1 ZINC000100264170 KI Annotated Anodyne COc1ccc(COC[C@@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3COC(=O)c2ccccc2)cc1 ZINC000100264214 KI Annotated Anodyne C=C[C@](C)(CO)c1c(O)cc2c(c1O)C(=O)C1=C(C2=O)[C@@H]2C[C@@H](C)[C@@H](OC(=O)C(C)C)C[C@H]2C(C)(C)O1 ZINC000100302247 KI Annotated Mild in-vitro C=C[C@](C)(CO)c1c(O)cc2c(c1O)C(=O)C1=C(C2=O)[C@@H]2C[C@H](C)[C@@H](OC(=O)C(C)C)C[C@H]2C(C)(C)O1 ZINC000100302250 KI Annotated Mild in-vitro CC[C@H](O)[C@@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)/C(O)=C1/C(=O)N[C@@H](OC)C1=O ZINC000100303425 KI Annotated Mild in-vitro CC[C@@H](O)[C@@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)/C(O)=C1/C(=O)N[C@@H](OC)C1=O ZINC000100303430 KI Annotated Mild in-vitro CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)/C(O)=C1/C(=O)N[C@@H](OC)C1=O ZINC000100303431 KI Annotated Mild in-vitro CC[C@@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)/C(O)=C1/C(=O)N[C@@H](OC)C1=O ZINC000100303436 KI Annotated Mild in-vitro CC(/C=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C ZINC000100303457 KI Annotated Mild in-vitro CC(/C=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C ZINC000100303460 KI Annotated Mild in-vitro CC(/C=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@@H](C)[C@@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C ZINC000100303464 KI Annotated Mild in-vitro CC(/C=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C ZINC000100303468 KI Annotated Mild in-vitro COc1cc2cc(c1Cl)NC(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000100303808 KI Annotated Anodyne in-vitro CO[C@H]1/C=C\C=C/C=C\C[C@@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000100303814 KI Annotated Mild in-vitro CO[C@H]1/C=C\C=C/C=C\C[C@@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000100303817 KI Annotated Mild in-vitro CO[C@H]1/C=C\C=C/C=C\C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000100303822 KI Annotated Mild in-vitro CO[C@H]1/C=C\C=C/C=C\C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000100303827 KI Annotated Mild in-vitro CCC(=O)O[C@@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)C[C@H](OC(=O)N2)[C@H](C)[C@@H]2O[C@@]21C ZINC000100305891 KI Annotated Anodyne in-vitro CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H]1C/C=C\C=C/C[C@H](O)[C@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 ZINC000100305912 KI Annotated Anodyne in-vitro CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H]1C/C=C\C=C/C[C@@H](O)[C@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 ZINC000100305913 KI Annotated Anodyne in-vitro C/C=C(\C)[C@H]1O[C@]2(C[C@@H]3C[C@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C ZINC000100307230 KI Annotated Anodyne in-vitro C/C=C(\C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@H]1C[C@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000100307234 KI Annotated Anodyne in-vitro C/C=C(\C)[C@H]1O[C@@]2(C[C@H](O)[C@@H]1C)C[C@H]1C[C@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000100307237 KI Annotated Anodyne in-vitro CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1 ZINC000100370145 KI Annotated Mild in-man CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000100370150 KI Annotated Mild in-man CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000100370155 KI Annotated Mild in-man COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCN[C@@H]3CC[C@@H](O)CC3)c2c1)C(=O)NC4=O ZINC000100373797 KI Annotated Bother NC(=O)C[C@H]1C[C@@H](C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)c2ccccc21 ZINC000100376841 KI Annotated Mild in-vivo NC(=O)C[C@H]1C[C@H](C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)c2ccccc21 ZINC000100376844 KI Annotated Mild CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC#N)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000100425039 KI Annotated Mild COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC ZINC000100510998 KI Annotated Anodyne COC1=CC(=C2NC(c3ccccc3)=C(c3ccc4c(c3)-c3ccccc3S4(=O)=O)N2)C=C(OC)C1=O ZINC000100549926 KI Annotated Mild CCSc1nc(=O)c(-c2cc(Br)ccc2N/C=C2\C(=O)N(c3ccccc3)N=C2C)n[nH]1 ZINC000100557656 KI Annotated Clean CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@]1(O)NC(=O)O2 ZINC000100573387 KI Annotated Anodyne COCCNC(=O)c1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@H]2C(F)(F)F ZINC000100595782 KI Annotated Anodyne COCCNC(=O)c1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@@H]2C(F)(F)F ZINC000100595787 KI Annotated Anodyne COCCNC(=O)c1nn2c(c1Br)N[C@H](c1ccc(Br)o1)C[C@H]2C(F)(F)F ZINC000100595793 KI Annotated Anodyne COCCNC(=O)c1nn2c(c1Br)N[C@H](c1ccc(Br)o1)C[C@@H]2C(F)(F)F ZINC000100595797 KI Annotated Anodyne CCc1ccc(-n2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3nncc-3c2O)cc1 ZINC000100617824 KI Annotated Anodyne CN1C/C=C\CCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)CS1(=O)=O ZINC000100625784 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)cc1 ZINC000100636851 KI Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)C[C@@H]2CC[C@@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)s1 ZINC000100637000 KI Annotated Anodyne CN1CCN(c2ccc(C(=O)C[C@@H]3CC[C@@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)cc2)CC1 ZINC000100637013 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@@H]2CC[C@H](O)CC2)c2ncnn12 ZINC000100638594 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@@H]2CC[C@@H](O)CC2)c2ncnn12 ZINC000100638596 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@@](C)(OCCO)CC2)c2ncnn12 ZINC000100638615 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@@H](OCCCO)CC2)c2ncnn12 ZINC000100638620 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@@H](OCC#N)CC2)c2ncnn12 ZINC000100638635 KI Annotated Mild CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@H](OCCO)CC2)c2nc(C)nn12 ZINC000100638684 KI Annotated Anodyne C=C[C@H](O)CO[C@@H]1CC[C@@H](n2c(=O)c(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c(CCC)n3ncnc23)CC1 ZINC000100638714 KI Annotated Mild C=C[C@@H](O)CO[C@@H]1CC[C@@H](n2c(=O)c(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c(CCC)n3ncnc23)CC1 ZINC000100638715 KI Annotated Mild CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@@H]2C[C@@H](OCC(C)(C)O)C2)c2ncnn12 ZINC000100638740 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@@H](OC[C@H](C)O)CC2)c2ncnn12 ZINC000100638748 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@@H](OC[C@@H](C)O)CC2)c2ncnn12 ZINC000100638750 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@@H]2C[C@@H](OCC(C)(C)O)C2)c2nc(C)nn12 ZINC000100638758 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@H]2C[C@@H](OCC(C)(C)O)C2)c2nc(C)nn12 ZINC000100638760 KI Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@H]4O[C@@]4(C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659055 KI Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H]4O[C@@]4(C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659058 KI Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@H]4O[C@]4(C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659059 KI Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H]4O[C@]4(C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659062 KI Annotated Anodyne CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)scc12 ZINC000100711673 KI Annotated Anodyne C=C(C)C(=O)/N=C1\C(=O)N([C@]2(C)C[C@H](N=C=O)CC(C)(C)C2)C(=O)N1[C@]1(C)C[C@H](N=C=O)CC(C)(C)C1 ZINC000100721862 KI Annotated Reactive C=C(C)C(=O)/N=C1\C(=O)N([C@]2(C)C[C@H](N=C=O)CC(C)(C)C2)C(=O)N1[C@@]1(C)C[C@H](N=C=O)CC(C)(C)C1 ZINC000100721864 KI Annotated Reactive C=C(C)C(=O)/N=C1\C(=O)N([C@]2(C)C[C@H](N=C=O)CC(C)(C)C2)C(=O)N1[C@]1(C)C[C@@H](N=C=O)CC(C)(C)C1 ZINC000100721866 KI Annotated Reactive C=C(C)C(=O)/N=C1\C(=O)N([C@]2(C)C[C@H](N=C=O)CC(C)(C)C2)C(=O)N1[C@@]1(C)C[C@@H](N=C=O)CC(C)(C)C1 ZINC000100721867 KI Annotated Reactive Cc1ccc(S(=O)(=O)N[C@]23C=[N+]4CCc5cccc(c54)[C@@]2(NS(=O)(=O)c2ccc(C)cc2)CCCC3)cc1 ZINC000100724725 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@]23CCCC[C@]2(NS(=O)(=O)c2ccc(C)cc2)C=[N+]2CCc4cccc3c42)cc1 ZINC000100724726 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@]23C=[N+]4CCc5cccc(c54)[C@]2(NS(=O)(=O)c2ccc(C)cc2)CCCC3)cc1 ZINC000100724729 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@]23C=[N+]4CCc5cccc(c54)[C@]2(NS(=O)(=O)c2ccc(C)cc2)CCCC3)cc1 ZINC000100724730 KI Annotated Anodyne N#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3ccccc3Cl)cc2)CCS(=O)(=O)CC1 ZINC000100731023 KI Annotated Mild C[C@@H](C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)nc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1)c1ccccc1 ZINC000100731161 KI Annotated Mild C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 ZINC000100735783 KI Annotated Anodyne CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)[C@@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000100735914 KI Annotated Mild C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CCN)c1ccc(F)cc1F ZINC000100751967 KI Annotated Mild C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1 ZINC000100752021 KI Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)C(C)=C([C@@H](O)[C@@H]2O)C1(C)C ZINC000100753326 KI Annotated Mild CO[C@H]1[C@@H](OC(=O)CCCCCl)[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000100767262 KI Annotated Reactive Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)nc1C(=O)O ZINC000100767411 KI Annotated Anodyne Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)nc1C(=O)O ZINC000100767414 KI Annotated Anodyne COc1ccc2cc1/C=C/N=C(/O)[C@H](Cc1ccccc1)/N=C(/O)[C@@H]1[C@@H](CCN1C(=O)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000100771530 KI Annotated Mild in-man endogenous COc1ccc2cc1/C=C/N=C(/O)[C@H](Cc1ccccc1)/N=C(/O)[C@@H]1[C@H](CCN1C(=O)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000100771532 KI Annotated Mild in-man endogenous COc1ccc2cc1/C=C/N=C(/O)[C@H](Cc1ccccc1)/N=C(/O)[C@H]1[C@@H](CCN1C(=O)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000100771534 KI Annotated Mild in-man endogenous COc1ccc2cc1/C=C/N=C(/O)[C@H](Cc1ccccc1)/N=C(/O)[C@H]1[C@H](CCN1C(=O)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000100771535 KI Annotated Mild in-man endogenous CN[C@@H](C)/C(O)=N/[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21)C(C)C ZINC000100771536 KI Annotated Mild in-man endogenous CN[C@H](C)/C(O)=N/[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21)C(C)C ZINC000100771538 KI Annotated Mild in-man endogenous CN[C@@H](C)/C(O)=N/[C@@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21)C(C)C ZINC000100771539 KI Annotated Mild in-man endogenous CN[C@H](C)/C(O)=N/[C@@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21)C(C)C ZINC000100771540 KI Annotated Mild in-man endogenous CC(C)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21 ZINC000100771551 KI Annotated Mild in-man endogenous CC(C)[C@H](/N=C(\O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21 ZINC000100771552 KI Annotated Mild in-man endogenous CC(C)[C@@H](/N=C(\O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21 ZINC000100771553 KI Annotated Mild in-man endogenous CC(C)[C@H](/N=C(\O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@H]21 ZINC000100771555 KI Annotated Mild in-man endogenous C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)NCC)c2ccccc2)[C@@]3(C)C1(C)C ZINC000100782080 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NCC)c2ccccc2)[C@@]3(C)C1(C)C ZINC000100782084 KI Annotated Mild CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000100782091 KI Annotated Anodyne CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000100782095 KI Annotated Anodyne CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000100782119 KI Annotated Anodyne CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000100782123 KI Annotated Anodyne COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000100782915 KI Annotated Anodyne C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccncc2)[C@@]3(C)C1(C)C ZINC000100784715 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccncc2)[C@@]3(C)C1(C)C ZINC000100784718 KI Annotated Mild COc1cc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O)cc(Br)c1O ZINC000100788717 KI Annotated Mild COc1cc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O)cc(Br)c1O ZINC000100788719 KI Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100797064 KI Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100797067 KI Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100797070 KI Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100797072 KI Annotated Mild COC(=O)c1[nH]c2c(c1C(=O)OC)[C@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000100797116 KI Annotated Mild COC(=O)c1[nH]c2c(c1C(=O)OC)[C@@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000100797119 KI Annotated Mild CCCNC(=O)[C@@]1(C)CO[C@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1 ZINC000100821440 KI Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cc(O)cc(O)c1C2=O ZINC000100822776 KI Annotated Anodyne in-man Cc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cc(O)cc(O)c1C2=O ZINC000100822778 KI Annotated Anodyne in-man Cc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cc(O)cc(O)c1C2=O ZINC000100822780 KI Annotated Anodyne in-man biogenic N[P@](=O)(OCc1cc(Br)c([N+](=O)[O-])s1)N(CCBr)CCBr ZINC000100823509 KI Annotated Reactive Cc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cc(O)cc(O)c1C2=O ZINC000100826918 KI Annotated Anodyne in-man Cc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cc(O)cc(O)c1C2=O ZINC000100826919 KI Annotated Anodyne in-man Cc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cc(O)cc(O)c1C2=O ZINC000100826921 KI Annotated Anodyne in-man biogenic C=C(Cl)CN1C[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000100844237 KI Annotated Mild C=C(Cl)CN1C[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000100844241 KI Annotated Mild CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)C[S@](=O)Cc1ccccc1 ZINC000100861057 KI Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)C[S@](=O)Cc1ccccc1 ZINC000100861061 KI Annotated Anodyne C[C@H](O)[C@H](CN1[C@@H]2CC[C@@H]1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1 ZINC000100893291 KI Annotated Anodyne C[C@H](O)[C@H](CN1[C@H]2CC[C@H]1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1 ZINC000100893299 KI Annotated Anodyne O=C1NC(=O)[C@@H]2[C@@H]3C([C@@](O)(c4ccccc4)c4ccccn4)=C[C@H](/C3=C(\c3ccccc3)c3ccccn3)[C@@H]12 ZINC000100897605 KI Annotated Anodyne in-vitro C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](/C=C/C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000100899312 KI Annotated Mild in-vitro C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000100901043 KI Annotated Mild COc1ccc(NC(=O)c2cnn3c(O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1Cl ZINC000100928650 KI Annotated Anodyne CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)CNC(=O)OC(C)(C)C)[C@@]13C(=O)O ZINC000100931439 KI Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)CNC(=O)OC(C)(C)C)[C@@]13C(=O)O ZINC000100931440 KI Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CNC(=O)OC(C)(C)C)[C@@]13C(=O)O ZINC000100931441 KI Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CNC(=O)OC(C)(C)C)[C@@]13C(=O)O ZINC000100931442 KI Annotated Mild C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4cccs4)n3)[nH]2)OC1 ZINC000100961396 KI Annotated Anodyne CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(N)cc2)c2sc3ccccc3c(=O)c12 ZINC000100973123 KI Annotated Bother COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(N)=O)cc4)nc2-3)cc1OC1CCCC1 ZINC000101003411 KI Annotated Anodyne CCOC(=O)Nc1cc2c(c(NC(=O)NCCCl)n1)N=C(c1ccc(OC(=O)NCCCl)cc1)[C@H](C)N2 ZINC000101003663 KI Annotated Reactive CN1CCN(C/C=C/c2ccc3c(c2)C[C@@H]2CC[C@@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000101003725 KI Annotated Anodyne CN1CCN(C/C=C/c2ccc3c(c2)C[C@H]2CC[C@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000101003733 KI Annotated Anodyne O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000101007630 KI Annotated Anodyne O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000101007634 KI Annotated Anodyne CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C ZINC000101008681 KI Annotated Anodyne C=C(N[C@@H](CCSC)C(=O)O)[C@H]1O[C@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc1ccccc1 ZINC000101013741 KI Annotated Reactive C=C(N[C@@H](CCSC)C(=O)O)[C@H]1O[C@@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc1ccccc1 ZINC000101013752 KI Annotated Reactive O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000101035990 KI Annotated Anodyne O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1cccc(Br)c1 ZINC000101037168 KI Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCc4ccccc4)ccc3N2)c(O)c2cccnc21 ZINC000101046490 KI Annotated Anodyne Oc1n[nH]c([C@H]2C[C@@]3(c4ccccc4)N[C@H]2CC[C@@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)n1 ZINC000101069569 KI Annotated Anodyne Oc1n[nH]c([C@@H]2C[C@@]3(c4ccccc4)N[C@H]2CC[C@@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)n1 ZINC000101069575 KI Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)CC(C)C)ccc21 ZINC000101077507 KI Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)C3CCCC3)ccc21 ZINC000101077696 KI Annotated Anodyne C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(O)c(O)c(/C=N/CCS(=O)(=O)O)c1OS(=O)(=O)O ZINC000101078386 KI Annotated Mild C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(O)c(O)c(/C=N/CCS(=O)(=O)O)c1OS(=O)(=O)O ZINC000101078390 KI Annotated Mild O=C(CCCC[C@@H]1CCSS1)NCCNC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000101079870 KI Annotated Reactive O=C(CCCC[C@H]1CCSS1)NCCNC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000101079872 KI Annotated Reactive C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(OS(=O)(=O)O)c(O)c(C=O)c1OS(=O)(=O)O ZINC000101081313 KI Annotated Anodyne C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(OS(=O)(=O)O)c(O)c(C=O)c1OS(=O)(=O)O ZINC000101081314 KI Annotated Anodyne Cn1c(=O)c(C(=O)NCCCCCCNC(=O)CCCC[C@@H]2CCSS2)c(O)c2ccccc21 ZINC000101084226 KI Annotated Reactive Cn1c(=O)c(C(=O)NCCCCCCNC(=O)CCCC[C@H]2CCSS2)c(O)c2ccccc21 ZINC000101084227 KI Annotated Reactive NCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@@H]2C3)s1 ZINC000101096663 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@@H]2C3)s1 ZINC000101096722 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4C[C@@H]5C[C@@H]4CN5)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1 ZINC000101099613 KI Annotated Anodyne CC1=CC(C)(C)NC(=S)N1CCCC1OCC2(CO1)COC(CCCN1C(=S)NC(C)(C)C=C1C)OC2 ZINC000101108017 KI Annotated Anodyne Cc1nc(-c2cccc(C(=O)N[C@@H]3CC[C@@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1 ZINC000101108400 KI Annotated Anodyne CCn1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccc(N)cc45)cc3N)cc2)c(N)nc1=N ZINC000101113913 KI Annotated Anodyne CC(/C=C/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C ZINC000101116959 KI Annotated Mild CC(C)(C)OC(=O)NC1[C@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@H]12 ZINC000101143386 KI Annotated Bother CC(C)(C)OC(=O)NC1[C@@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@H]12 ZINC000101143391 KI Annotated Bother CC(C)(C)OC(=O)NC1[C@@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@@H]12 ZINC000101143398 KI Annotated Bother CC(C)(C)OC(=O)NC1[C@H]2CN(c3cc4c(cc3[N+](=O)[O-])c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@H]12 ZINC000101144448 KI Annotated Bother CC(C)(C)OC(=O)NC1[C@@H]2CN(c3cc4c(cc3[N+](=O)[O-])c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@H]12 ZINC000101144449 KI Annotated Bother CC(C)(C)OC(=O)NC1[C@@H]2CN(c3cc4c(cc3[N+](=O)[O-])c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@@H]12 ZINC000101144452 KI Annotated Bother O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2n2c1sc1ccccc12 ZINC000101149999 KI Annotated Bother O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C([C@@](O)(c3ccccc3)c3ccccn3)[C@H]2/C1=C(\c1ccccc1)c1ccccn1 ZINC000101153527 KI Annotated Anodyne O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H]2C[C@]1(c1ccc(F)cc1)CO2 ZINC000101154829 KI Annotated Anodyne O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@H]2C[C@@]1(c1ccc(F)cc1)CO2 ZINC000101154834 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000101160611 KI Annotated Anodyne CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000101174445 KI Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4OC(=S)O[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O ZINC000101186432 KI Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@H]2C[C@@H]4OC(=S)O[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O ZINC000101186434 KI Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4OC(=S)O[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O ZINC000101186438 KI Annotated Mild CCOC(=O)N[C@@H](c1cccnc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000101189024 KI Annotated Anodyne CCOC(=O)N[C@@H](c1cccnc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000101189027 KI Annotated Anodyne C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccoc2)[C@@]3(C)C1(C)C ZINC000101191542 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccoc2)[C@@]3(C)C1(C)C ZINC000101191545 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2cccnc2)[C@@]3(C)C1(C)C ZINC000101194656 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2cccnc2)[C@@]3(C)C1(C)C ZINC000101194658 KI Annotated Mild C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O ZINC000101194881 KI Annotated Bother Cc1cc2cc(N/C(=N\C(=O)C3CCN(C(=O)c4ccccc4)CC3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000101201920 KI Annotated Mild C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000101218914 KI Annotated Mild CC[C@@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@@]13C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]1C=C(C(C)C)[C@]34C(=O)O)O[C@@H]2C ZINC000101220300 KI Annotated Mild O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC([C@@H]2CNC(=O)c3ccccc32)=C1O)O[C@H]1CCOC1 ZINC000101231336 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC([C@H]2CNC(=O)c3ccccc32)=C1O)O[C@H]1CCOC1 ZINC000101231341 KI Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12 ZINC000101253536 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000101253539 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12 ZINC000101253551 KI Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(CCC(F)(F)F)C[C@@H]2O)[C@]13C(=O)O ZINC000101268539 KI Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(CCC(F)(F)F)C[C@@H]2O)[C@]13C(=O)O ZINC000101268541 KI Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)CN(CCC(F)(F)F)C[C@@H]2O)[C@]13C(=O)O ZINC000101268542 KI Annotated Mild CC1=C(O)C(=O)C2=C(C1=O)[C@H](O)C(=O)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H]2[C@H](C)[C@@H](O)[C@H]1C ZINC000101270246 KI Annotated Mild Cc1coc(CN2C[C@H](O)[C@H](OC[C@@]34C[C@@H]5[C@H](C)CC[C@H]5[C@@]5(C=O)C[C@H]3C=C(C(C)C)[C@@]45C(=O)O)O[C@H](C)C2)c1 ZINC000101284627 KI Annotated Mild CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000101294374 KI Annotated Anodyne CCC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(C)c1 ZINC000101294469 KI Annotated Anodyne CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000101305365 KI Annotated Clean Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(C[C@H](O)c4ccccc4)C[C@@H]3C2)c1 ZINC000101322148 KI Annotated Anodyne Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(C[C@@H](O)c4ccccc4)C[C@@H]3C2)c1 ZINC000101322151 KI Annotated Anodyne CCO[C@H]1CN([C@@H]2CC[C@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000101378266 KI Annotated Anodyne COc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)N[C@@H]5C[C@]4(C)Oc4c(OC)cccc45)c3)CC2)c1 ZINC000101380196 KI Annotated Anodyne CCOc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000101380457 KI Annotated Anodyne C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@@H]2CC[C@@](CNS(C)(=O)=O)(c3ccccc3)CC2)cc1)C(F)(F)F ZINC000101390089 KI Annotated Anodyne C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@@H]2CC[C@@](COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F ZINC000101390119 KI Annotated Anodyne CCCC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1 ZINC000101391212 KI Annotated Anodyne CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CCN(c1ccncn1)C3)C2)c1cccc(F)c1 ZINC000101391224 KI Annotated Anodyne CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CCN(c1cnccn1)C3)C2)c1cccc(F)c1 ZINC000101391230 KI Annotated Anodyne COC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CN(C(=O)OC)CC3)C2)c1cccc(F)c1 ZINC000101391246 KI Annotated Anodyne CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(/N=C/C(C(=O)OCC)=C(\O)OCC)cc2)cc1)C(=O)OCC ZINC000101394152 KI Annotated Mild CCC(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 ZINC000101394362 KI Annotated Anodyne CCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 ZINC000101394366 KI Annotated Anodyne CCC(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 ZINC000101394369 KI Annotated Anodyne CCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 ZINC000101394372 KI Annotated Anodyne C=C(C)C(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 ZINC000101394374 KI Annotated Mild C=C(C)C(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 ZINC000101394376 KI Annotated Mild C=C(C)C(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 ZINC000101394377 KI Annotated Mild C=C(C)C(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 ZINC000101394379 KI Annotated Mild CCN1C(=O)/C(=c2/s/c(=C3/C=Cc4ccccc4N3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C ZINC000101410127 KI Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@H](OC)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000101442995 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)Cn3cnc4cncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000101449903 KI Annotated Mild CC(=O)O[C@H]1C(=O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2C(C)=C(C)[C@@H](O)[C@@H]3/C=C/C[C@H](C)/C=C\1C ZINC000101454182 KI Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(=O)c3ccccc3)C(C)=C([C@@H]1C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000101462870 KI Annotated Mild CCN(CC)C(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)C1 ZINC000101465571 KI Annotated Bother CCN(CC)C(=O)[C@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)C1 ZINC000101465577 KI Annotated Bother CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)C1 ZINC000101473412 KI Annotated Anodyne CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)C1 ZINC000101473414 KI Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CC[C@H](N(Cc3cncn3C)c3ccc(C#N)cc3)CC2)c1 ZINC000101504521 KI Annotated Mild O=C(C1CCN(c2cccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1 ZINC000101506783 KI Annotated Anodyne COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(F)c3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C ZINC000101510971 KI Annotated Mild COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3cc(F)ccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C ZINC000101510972 KI Annotated Mild COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccc(F)cc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C ZINC000101510973 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C2/C(=O)c3ccccc3C(O)=C2N2CCN(c3ccccc3F)CC2)cc1 ZINC000101523959 KI Annotated Mild aggregator C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CN)c1ccc(F)cc1F ZINC000101529688 KI Annotated Mild CCCN(CC[C@@H]1CC[C@@H](NC(=O)c2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000101533961 KI Annotated Anodyne COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3[C@H]4C[C@H]5C[C@@H]3C[C@](N)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1 ZINC000101544199 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CC(C(C)(C)O)C4)cc32)CC1 ZINC000101562710 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(=O)O)CC4)cc32)CC1 ZINC000101562760 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(CN)CC4)cc32)CC1 ZINC000101562780 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3cccnc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 ZINC000101562901 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccncc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 ZINC000101562912 KI Annotated Anodyne COc1ccc(N2CCN(C(=O)CSc3nc4nncc-4c(O)n3-c3cccc4ccccc34)CC2)cc1 ZINC000101564448 KI Annotated Clean O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1Br)NCc1ccccc1Cl ZINC000101565282 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O ZINC000101577365 KI Annotated Anodyne in-vitro biogenic C=C(C)[C@]12C[C@H](C)[C@]34O[C@](/C=C/C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000101580562 KI Annotated Mild COCCOC[C@@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2 ZINC000101604315 KI Annotated Anodyne C=C(C)[C@@H]1Cc2c(ccc(OC)c2OC/C=C(\C)CO)C2=C1C(=O)C(c1ccc(O)cc1)=C(OC)C2=O ZINC000101616157 KI Annotated Mild CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000101633562 KI Annotated Anodyne CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3CCCCCCCN2CCC[C@@H]2C(N)=O)cc2ccccc21 ZINC000101633616 KI Annotated Anodyne CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCCCN2CCC[C@@H]2C(N)=O)cc2ccccc21 ZINC000101633621 KI Annotated Anodyne C=CCn1c(O)c(/N=N/C(S)=N/c2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000101644830 KI Annotated Mild CC(C)(C)c1ccc(OC[C@@H](Cn2ccnc2[N+](=O)[O-])OC(=O)c2ccc(NC=C3C(=O)C=CC3=O)cc2)cc1 ZINC000101647813 KI Annotated Mild CC(C)(C)c1ccc(OC[C@H](Cn2ccnc2[N+](=O)[O-])OC(=O)c2ccc(NC=C3C(=O)C=CC3=O)cc2)cc1 ZINC000101648350 KI Annotated Mild Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000101650156 KI Annotated Anodyne Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000101650167 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)[C@H](C)CC)O4)C2(C)C ZINC000101666749 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)[C@@H](C)CC)O4)C2(C)C ZINC000101666753 KI Annotated Anodyne C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CO)c1ccc(F)cc1F ZINC000101668433 KI Annotated Mild C/C1=C\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]2CC[C@@H](O)[C@H]3OC/C(=C\C=C\[C@H](C)C1)[C@@]23O ZINC000101668466 KI Annotated Anodyne COc1cccc(NC(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000101675184 KI Annotated Anodyne CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000101676334 KI Annotated Anodyne O=C(OCCc1cccc(F)c1)[C@H]1CC[C@@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1 ZINC000101678129 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@@H]2CC[C@@H](C3)[C@@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000101680068 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@H](C3)[C@@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000101680078 KI Annotated Anodyne CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCCN2CCC[C@@H]2C(N)=O)cc2ccccc21 ZINC000101756737 KI Annotated Anodyne CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000101799388 KI Annotated Anodyne C/C1=C\[C@@H](OC(=O)N2CCCCC2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000101831662 KI Annotated Reactive CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)NC[C@@H]3CCCO3)C2=N)c1 ZINC000101838592 KI Annotated Anodyne COc1ccc([C@H]2CC(=O)C(/C=N/CCN3CCN(/C(S)=N/c4ccccc4)CC3)=C(O)C2)cc1OC ZINC000101858051 KI Annotated Mild CC(C)[C@@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000101912807 KI Annotated Anodyne CC(C)[C@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000101912811 KI Annotated Anodyne CC(C)N(C(=O)C12[C@@H]3[C@@H]4C1(I)[C@@H]1[C@@H]2C3(I)C41C(=O)N(C(C)C)C(C)C)C(C)C ZINC000101913279 KI Annotated Anodyne CC(C)N(C(=O)C12[C@@H]3[C@H]4C1(I)[C@H]1[C@H]2C3(I)C14C(=O)N(C(C)C)C(C)C)C(C)C ZINC000101913281 KI Annotated Anodyne CC(C)N(C(=O)C12[C@@H]3[C@H]4C1(I)[C@@H]1[C@@H]2C3(I)C41C(=O)N(C(C)C)C(C)C)C(C)C ZINC000101913285 KI Annotated Anodyne CC(C)N(C(=O)C12[C@@H]3[C@H]4C1(I)[C@@H]1[C@H]2C3(I)C41C(=O)N(C(C)C)C(C)C)C(C)C ZINC000101913288 KI Annotated Anodyne O=C1C(C2=N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 ZINC000101927005 KI Annotated Mild O=c1cc(CSc2nc3nncc-3c(O)n2-c2ccc(Br)cc2)nc2ccc(Br)cn12 ZINC000101954417 KI Annotated Anodyne Cc1ccc([C@H]2CC(=O)C(/C=N/CCN3CCN(CC(=O)Nc4cc(C)cc(C)c4)CC3)=C(O)C2)cc1 ZINC000101954890 KI Annotated Mild N#CC1=C(NS(=O)(=O)c2ccccc2)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1ccc(Cl)cc1 ZINC000102003078 KI Annotated Reactive N#CC1=C(NS(=O)(=O)c2ccccc2)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1ccc(Cl)cc1 ZINC000102003081 KI Annotated Reactive CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000102046056 KI Annotated Mild CC[C@@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@H](O)CO)/C(=C/NCc3ccccc3)C(=O)[C@]2(C)OC1=O ZINC000102152534 KI Annotated Mild CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@H](O)CO)/C(=C/NCc3ccccc3)C(=O)[C@]2(C)OC1=O ZINC000102152538 KI Annotated Mild CC[C@@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@@H](O)CO)/C(=C/NCc3ccccc3)C(=O)[C@]2(C)OC1=O ZINC000102152542 KI Annotated Mild CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@@H](O)CO)/C(=C/NCc3ccccc3)C(=O)[C@]2(C)OC1=O ZINC000102152544 KI Annotated Mild CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000102164091 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000102164096 KI Annotated Anodyne C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC[C@@H]3C(=O)O[C@H]4[C@H]3CC/C(C)=C/CC[C@@]3(C)O[C@@H]43)[C@@H]2CC1 ZINC000102171194 KI Annotated Anodyne Cc1cc(NS(=O)(=O)c2ccc(-n3c(=S)[nH]c4nc5c(c(C)c4c3=N)C(=O)CC(C)(C)C5)cc2)no1 ZINC000102175884 KI Annotated Anodyne CC/C=C\C/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000102185860 KI Annotated Mild CC/C=C\C/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C/[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000102185871 KI Annotated Mild CC/C=C\C/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C\[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000102185884 KI Annotated Mild C=CCN1C[C@H](OC)[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)C1 ZINC000102199913 KI Annotated Mild COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(OCC=O)c(OCC=O)c4)nc2-3)cc1OC1CCCC1 ZINC000102216778 KI Annotated Mild CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(SC3CCCCC3)c(OC)c1)N1CCCC[C@@]21C(=O)OC ZINC000102271019 KI Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)CC2)c1 ZINC000102331186 KI Annotated Mild COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)[C@@H]3CCC[C@@H]2C32SC(NC(C)=O)=NN2C(C)=O)c1 ZINC000102393205 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CCC[C@@H]([C@H](c4ccc(OC)cc4)N2C(C)=O)C32SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000102401175 KI Annotated Anodyne CCCCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC ZINC000102672290 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2 ZINC000102713844 KI Annotated Anodyne NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 ZINC000102715431 KI Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 ZINC000102715436 KI Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 ZINC000102715440 KI Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 ZINC000102715442 KI Annotated Bother CCN(CC)c1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 ZINC000102727029 KI Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\Cc3ccccc3)OC(=O)N2C1=O ZINC000102733777 KI Annotated Mild CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c21 ZINC000102792666 KI Annotated Anodyne CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c21 ZINC000102792670 KI Annotated Anodyne CCC(C)(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)(C)CC)c1ccc(C2=NOC(=O)C2)o1 ZINC000102810342 KI Annotated Mild O=C1CC(c2ccc(P(=O)(OCOC(=O)OCc3ccccc3)OCOC(=O)OCc3ccccc3)o2)=NO1 ZINC000102811221 KI Annotated Mild CO[C@@H]1C(CO)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000102812891 KI Annotated Anodyne COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 ZINC000102816966 KI Annotated Anodyne CNC(=O)C1=C/C(=C2\C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C2=O)Nc2ccc(NS(C)(=O)=O)cc21 ZINC000102825356 KI Annotated Mild CCN(CCNC(=O)c1ccc2cc([125I])ccc2c1)CCOc1cccnc1F ZINC000102826646 KI Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000102850820 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000102855210 KI Annotated Mild Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCC(=O)O)C(=O)C(O)=C2C(C)C ZINC000102894832 KI Annotated Mild CC(=O)OC[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C ZINC000102910570 KI Annotated Mild C=C1C/C=C/[C@H](O)[C@@H](O)C(=C)[C@@H](O)[C@H](O)C(=C)C/C=C/C(C)=C/C(=O)O[C@H]([C@@H]2O[C@H]2[C@@H](C)CCC)[C@@H](C)C1 ZINC000102930782 KI Annotated Mild COc1cc(/C=C2\NC(=S)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H]2N3C)c(OC)c(C)c1OC ZINC000102934440 KI Annotated Anodyne COc1cc(/C=C2\NC(=S)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]2N3C)c(OC)c(C)c1OC ZINC000102934442 KI Annotated Anodyne C=CCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs/c1=N\C(P(=O)(O)O)P(=O)(O)O ZINC000102935284 KI Annotated Mild CC(C)(C)n1c(=O)n2n(c1=O)[C@H]1c3cccc4cccc(c34)[C@H]2[C@H]2c3cccc4cccc(c34)[C@H]1n1c(=O)n(C(C)(C)C)c(=O)n12 ZINC000102935550 KI Annotated Anodyne CC(C)(C)n1c(=O)n2n(c1=O)[C@H]1c3cccc4cccc(c34)[C@H]2[C@@H]2c3cccc4cccc(c34)[C@H]1n1c(=O)n(C(C)(C)C)c(=O)n12 ZINC000102935553 KI Annotated Anodyne COc1ccc(CN2C(=O)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)NC(=O)/C2=C/c2cc(OC)c(OC)c(C)c2OC)cc1 ZINC000102941483 KI Annotated Anodyne CCOC1(OCC)[C@H]2C=C[C@H]1[C@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H]2COS(=O)(=O)c1ccc(C)cc1 ZINC000102943329 KI Annotated Mild Cc1cc(Br)cc(C)c1NC(=O)C(=O)[C@@H]1C(=O)[C@H](CC2C(=O)c3ccccc3C2=O)C(=O)CC1(C)C ZINC000102954838 KI Annotated Clean Cc1cc(Br)cc(C)c1NC(=O)C(=O)[C@H]1C(=O)[C@H](CC2C(=O)c3ccccc3C2=O)C(=O)CC1(C)C ZINC000102954841 KI Annotated Clean Cc1cc(Br)cc(C)c1NC(=O)C(=O)[C@@H]1C(=O)[C@@H](CC2C(=O)c3ccccc3C2=O)C(=O)CC1(C)C ZINC000102954842 KI Annotated Clean Cc1cc(Br)cc(C)c1NC(=O)C(=O)[C@H]1C(=O)[C@@H](CC2C(=O)c3ccccc3C2=O)C(=O)CC1(C)C ZINC000102954844 KI Annotated Clean CCOP(=O)(C/C(O)=C1\C(=O)[C@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000102967059 KI Annotated Mild CCOP(=O)(C/C(O)=C1\C(=O)[C@@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000102967061 KI Annotated Mild NC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000102972749 KI Annotated Reactive C=C1NC(=O)C(C[C@H](C(=O)C(=O)Nc2c(C)cccc2C(C)(C)C)C(=O)c2ccc3ccccc3c2)C(=O)N1 ZINC000102977738 KI Annotated Anodyne C=C1NC(=O)C(C[C@@H](C(=O)C(=O)Nc2c(C)cccc2C(C)(C)C)C(=O)c2ccc3ccccc3c2)C(=O)N1 ZINC000102977739 KI Annotated Anodyne COc1cc(/C=C2/C(=O)N[C@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2Cc2ccccc2)c(OC)c(C)c1OC ZINC000102978593 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C3=O ZINC000103008123 KI Annotated Anodyne C#Cc1cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)nc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1 ZINC000103009419 KI Annotated Mild Cc1cc(C(N)=O)c(NC2CCCC2)cc1C(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1 ZINC000103023520 KI Annotated Anodyne Cc1cc(C(N)=O)c(NC2CCCC2)cc1C(=O)NC1C[C@H]2CC[C@H](C1)N2c1ccc(C(=O)C2CC2)cn1 ZINC000103023525 KI Annotated Anodyne CCC(CC)Nc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)ccc1C(N)=O ZINC000103025059 KI Annotated Anodyne CCC(CC)Nc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)ccc1C(N)=O ZINC000103025063 KI Annotated Anodyne CC[C@H](C)Nc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O ZINC000103030017 KI Annotated Anodyne CC[C@H](C)Nc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O ZINC000103030022 KI Annotated Anodyne COc1ccc(C2=Nc3ccccc3NC(=O)[C@@H]2N(C(=O)c2cnc(C)cn2)c2ccc(N3CCOCC3)cc2)cc1 ZINC000103055439 KI Annotated Anodyne COc1ccc(C2=Nc3ccccc3NC(=O)[C@H]2N(C(=O)c2cnc(C)cn2)c2ccc(N3CCOCC3)cc2)cc1 ZINC000103055441 KI Annotated Anodyne Cc1cnc(C(=O)N(c2ccc(N3CCOCC3)cc2)[C@H]2C(=O)Nc3ccccc3N=C2c2ccc3c(c2)OCO3)cn1 ZINC000103061935 KI Annotated Anodyne Cc1cnc(C(=O)N(c2ccc(N3CCOCC3)cc2)[C@@H]2C(=O)Nc3ccccc3N=C2c2ccc3c(c2)OCO3)cn1 ZINC000103061939 KI Annotated Anodyne C/C=C/[C@H]1[C@H](C2=NNCCOC[C@]23C(=O)NC=C(c2ccc(O)cc2)C3=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 ZINC000103067022 KI Annotated Mild C/C=C/[C@H]1[C@H](C2=NNCCOC[C@@]23C(=O)NC=C(c2ccc(O)cc2)C3=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 ZINC000103067025 KI Annotated Mild COC(=O)[C@@H]1C(c2ccc(Br)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103084904 KI Annotated Mild CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@H]3C(=O)[C@@]4(CC=C(C)C)OC[C@H]([C@H]3CN3CCC(=O)CC3)[C@]14O2 ZINC000103085150 KI Annotated Mild O=C(c1nnc[nH]1)N1[C@H]2CC[C@@H]1C[C@@H](c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ncc13)C2 ZINC000103085797 KI Annotated Anodyne C/C=C1/C(=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H]1[C@H]([C@@]1(C)CO1)[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(\C)CC)[C@]2(O)CCl ZINC000103091951 KI Annotated Reactive C/C=C1/C(=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H]1[C@H]([C@@]1(C)CO1)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C(\C)CC)[C@]2(O)CCl ZINC000103091955 KI Annotated Reactive C/C=C1/C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@H]1[C@H]([C@@]1(C)CO1)[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(\C)CC)[C@]2(O)CCl ZINC000103091959 KI Annotated Reactive C/C=C1/C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@H]1[C@H]([C@@]1(C)CO1)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C(\C)CC)[C@]2(O)CCl ZINC000103091963 KI Annotated Reactive COC(=O)[C@H]1C(c2ccc(Br)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103092654 KI Annotated Mild CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC[C@@H]3[C@H]4CN1CCC(=O)CC1)C2=O ZINC000103094505 KI Annotated Mild Cc1n[nH]c2c1c([C@H]1C[C@@H]3CC[C@H](C1)N3C(=O)c1nnc[nH]1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12 ZINC000103095109 KI Annotated Anodyne COc1cc(/C=C2\CN(C)CC3=C2Nc2nc(SC)[nH]c(=O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000103097582 KI Annotated Anodyne COc1cc(/C=C2\CN(C)CC3=C2Nc2nc(SC)[nH]c(=O)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000103097585 KI Annotated Anodyne C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)c1ccccc1Cl ZINC000103097866 KI Annotated Mild C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)c1ccc(C(F)(F)F)cc1 ZINC000103100418 KI Annotated Mild C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)c1ccc(Cl)cc1 ZINC000103101472 KI Annotated Mild COc1ccc(C2=Nc3ccccc3N(C(=O)Cc3cc(OC)cc(OC)c3)[C@@H]2C(=O)NC(C)C)cc1 ZINC000103121351 KI Annotated Anodyne COc1ccc(C2=Nc3ccccc3N(C(=O)Cc3cc(OC)cc(OC)c3)[C@H]2C(=O)NC(C)C)cc1 ZINC000103121353 KI Annotated Anodyne C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)O[C@@H]2C[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)OC(=O)C[C@H]6OO[C@]4(CC[C@]3(C)[C@H]12)C[C@]56O ZINC000103131136 KI Annotated Reactive C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)O[C@@H]2C[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)OC(=O)C[C@H]6OO[C@]4(CC[C@]3(C)[C@@H]12)C[C@]56O ZINC000103131139 KI Annotated Reactive CCN(CC)c1ncc(N(C(C)C)S(=O)(=O)c2ccc(F)c(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000103131904 KI Annotated Anodyne N#Cc1c(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N ZINC000103134028 KI Annotated Mild N#Cc1c(-c2ccccc2[N+](=O)[O-])c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N ZINC000103134582 KI Annotated Mild CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccc(CO)cc4)cc23)cc1 ZINC000103135366 KI Annotated Anodyne C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 ZINC000103158259 KI Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 ZINC000103158278 KI Annotated Mild CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1 ZINC000103167338 KI Annotated Bother CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1 ZINC000103167340 KI Annotated Bother COc1ccccc1-c1cc(-c2cc3cc(Br)ccc3oc2=O)nc(NCN2CCOCC2)n1 ZINC000103169198 KI Annotated Anodyne CCN(CC)CN1C(=O)/C(=N\n2c(CCc3ccccc3)n[nH]c2=S)c2cc(Br)ccc21 ZINC000103169863 KI Annotated Mild N#CC1(C#N)[C@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103170007 KI Annotated Mild N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103170008 KI Annotated Mild N#Cc1ccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170021 KI Annotated Mild N#Cc1ccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170023 KI Annotated Anodyne N#Cc1cccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccco3)C2(C#N)C#N)c1 ZINC000103170603 KI Annotated Mild N#Cc1cccc([C@@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccco3)C2(C#N)C#N)c1 ZINC000103170606 KI Annotated Mild N#Cc1cccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)c1 ZINC000103170607 KI Annotated Anodyne N#Cc1cccc([C@@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)c1 ZINC000103170609 KI Annotated Anodyne COc1ccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170680 KI Annotated Mild COc1ccc([C@@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170682 KI Annotated Mild COc1ccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170684 KI Annotated Anodyne COc1ccc([C@@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170686 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N(N=O)[C@H](c2ccccc2Cl)[C@H](C(=O)OCC)S1(=O)=O ZINC000103170873 KI Annotated Anodyne CCCCn1c(CCCCc2nnc(SCC(=O)OCC)n2CCCC)nnc1SCC(=O)OCC ZINC000103171323 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N(N=O)[C@H](c2cccc(Cl)c2)[C@H](C(=O)OCC)S1(=O)=O ZINC000103171550 KI Annotated Anodyne CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)NCCc2ccccc2)CC1 ZINC000103171771 KI Annotated Anodyne O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5c(sc(=O)n5-c5ccccc5)[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O ZINC000103175040 KI Annotated Anodyne O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2c(sc(=O)n2-c2ccccc2)[C@H](c2ccccc2)[C@H]31 ZINC000103175043 KI Annotated Anodyne O=C1CCC(c2ccc(Cl)cc2)=NN1c1ccc(S(=O)(=O)NC(=S)NCc2ccccc2)cc1 ZINC000103176189 KI Annotated Anodyne CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\C(=O)O[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000103178365 KI Annotated Anodyne CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\[C@H](O)O[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000103178375 KI Annotated Anodyne CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\[C@@H](O)O[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000103178378 KI Annotated Anodyne CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C=O)[C@@]3(O)[C@@H](C=C(C)[C@@H](O)[C@H]3O)C(=O)O1)O2 ZINC000103178385 KI Annotated Reactive O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1 ZINC000103179488 KI Annotated Mild CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\C(=O)O[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000103179603 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NCC2=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@]53OO4)cc1 ZINC000103186134 KI Annotated Reactive O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Br)c(Br)cc2oc1=O ZINC000103187291 KI Annotated Clean CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(o/c(=C\c3ccc(N(C)C)cc3)c2=O)=N1 ZINC000103187839 KI Annotated Clean CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(o/c(=C\c3ccc(N(C)C)cc3)c2=O)=N1 ZINC000103187841 KI Annotated Clean CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=N1 ZINC000103187847 KI Annotated Bother CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=N1 ZINC000103187849 KI Annotated Bother CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)NC2CCCCC2)CC1 ZINC000103187894 KI Annotated Anodyne Cc1nc2c(I)cc(I)cc2c(=O)n1Cc1ccc(F)cc1 ZINC000103189838 KI Annotated Anodyne Cc1ccc(Cn2c(C)nc3c(I)cc(I)cc3c2=O)cc1 ZINC000103191674 KI Annotated Anodyne C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@H]2C[C@@]3(O)c4ccccc4N(C(C)(C)C=C)[C@H]3N2C1=O ZINC000103192786 KI Annotated Mild C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H]2C[C@@]3(O)c4ccccc4N(C(C)(C)C=C)[C@H]3N2C1=O ZINC000103192789 KI Annotated Mild COC(=O)c1ccccc1C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@]2(Cl)C(=O)OC[C@H]12)OCO3 ZINC000103201241 KI Annotated Anodyne COc1cc2c(Br)c(CN3CCC[C@@H]3C(N)=O)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103201258 KI Annotated Bother COc1cc2c(Br)c(CN3CCC[C@H]3C(N)=O)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103202408 KI Annotated Bother O=C(NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)Nc1ccc(Cl)cc1C(=O)NC1CC1 ZINC000103203340 KI Annotated Anodyne COCCOC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103203606 KI Annotated Mild COc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2COC(=O)Cc2ccccc2)OCO4)cc(OC)c1OC ZINC000103203822 KI Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)OCO4)cc(OC)c1OC ZINC000103203857 KI Annotated Bother CC(=O)N1CCN(c2nc(Oc3cccc4cccnc34)nc(Sc3nnc(-c4cc5ccccc5oc4=O)o3)n2)CC1 ZINC000103206184 KI Annotated Anodyne N#CC1(C#N)[C@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103207591 KI Annotated Mild N#CC1(C#N)[C@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103207594 KI Annotated Anodyne N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103207595 KI Annotated Mild N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])[C@@H]1c1ccco1 ZINC000103207599 KI Annotated Anodyne CCOCCOC(=O)/C(C#N)=C(\N[C@@H](c1ccccc1)P(=O)(OCCOCC)OCCOCC)SC ZINC000103207941 KI Annotated Reactive CCOCCOC(=O)/C(C#N)=C(\N[C@H](c1ccccc1)P(=O)(OCCOCC)OCCOCC)SC ZINC000103207943 KI Annotated Reactive CCc1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(=O)CC2)cc1 ZINC000103208520 KI Annotated Anodyne COCCOP(=O)(OCCOC)[C@H](N/C(SC)=C(/C#N)C(=O)NCc1ccccc1)c1ccccc1 ZINC000103209064 KI Annotated Reactive COCCOP(=O)(OCCOC)[C@@H](N/C(SC)=C(/C#N)C(=O)NCc1ccccc1)c1ccccc1 ZINC000103209066 KI Annotated Reactive CCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@]2([N+](=O)[O-])[C@H]1c1ccccc1O[C@@H]2c1ccc(OC)cc1 ZINC000103209842 KI Annotated Bother CCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@@]2([N+](=O)[O-])[C@H](c3ccc(OC)cc3)Oc3ccccc3[C@@H]12 ZINC000103209845 KI Annotated Bother COc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)OCO4)cc(OC)c1OC ZINC000103211153 KI Annotated Bother CCN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)CC1 ZINC000103211722 KI Annotated Mild N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4ncccn4)CC3)n2)cc1C(F)(F)F ZINC000103211853 KI Annotated Mild CCc1ccc(S(=O)(=O)O/N=C2/c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]23)OCO4)cc1 ZINC000103212911 KI Annotated Mild COc1cc([C@@H]2c3cc4c(cc3/C(=N/OS(=O)(=O)c3ccc(Cl)cc3)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000103212916 KI Annotated Mild COCCOP(=O)(OCCOC)[C@H](N/C(SC)=C(/C#N)C(=O)NCc1ccccc1)c1ccccc1F ZINC000103214057 KI Annotated Reactive COCCOP(=O)(OCCOC)[C@@H](N/C(SC)=C(/C#N)C(=O)NCc1ccccc1)c1ccccc1F ZINC000103214058 KI Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(=O)OCC)c1ccccc1 ZINC000103214066 KI Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(=O)OCC)c1ccccc1 ZINC000103214069 KI Annotated Reactive CN1CCN(c2nc(Oc3cccc4cccnc34)nc(Sc3nnc(-c4cc5ccccc5oc4=O)o3)n2)CC1 ZINC000103216502 KI Annotated Anodyne CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(=O)OCC)c1ccccc1F ZINC000103217061 KI Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(=O)OCC)c1ccccc1F ZINC000103217063 KI Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(=O)OCCOC)c1ccccc1F ZINC000103217065 KI Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(=O)OCCOC)c1ccccc1F ZINC000103217068 KI Annotated Reactive CCOCCOC(=O)/C(C#N)=C(\N[C@@H](c1ccccc1F)P(=O)(OCCOCC)OCCOCC)SC ZINC000103217072 KI Annotated Reactive CCOCCOC(=O)/C(C#N)=C(\N[C@H](c1ccccc1F)P(=O)(OCCOCC)OCCOCC)SC ZINC000103217075 KI Annotated Reactive Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(C)c(C)c4)c3=S)CC2)n1 ZINC000103217841 KI Annotated Mild CCOC(=O)N1CCN(CC(=O)N2[C@H](c3cccc(F)c3)[C@H](C)C(=O)[C@H](C)[C@@H]2c2cccc(F)c2)CC1 ZINC000103218745 KI Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(F)cc3)CC(=O)[C@H](CC)[C@@H]2c2ccc(F)cc2)CC1 ZINC000103218783 KI Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(F)cc3)CC(=O)[C@@H](CC)[C@@H]2c2ccc(F)cc2)CC1 ZINC000103218786 KI Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(F)cc3)CC(=O)[C@H](CC)[C@H]2c2ccc(F)cc2)CC1 ZINC000103218789 KI Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(F)cc3)CC(=O)[C@@H](CC)[C@H]2c2ccc(F)cc2)CC1 ZINC000103218792 KI Annotated Anodyne Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(Cl)cc4)c3=S)CC2)n1 ZINC000103219362 KI Annotated Mild Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl ZINC000103224416 KI Annotated Anodyne CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1-c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000103224649 KI Annotated Anodyne CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1Nc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000103224652 KI Annotated Anodyne CC1=C(CC(=O)NCCOC(=O)/N=c2/c[n+](-c3ccccc3)[nH]o2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000103225325 KI Annotated Anodyne CC1=C(CC(=O)NCCOC(=O)/N=c2/c[n+](-c3ccccc3)[nH]o2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000103225326 KI Annotated Anodyne CC1=C(CC(=O)OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000103225396 KI Annotated Anodyne CC1=C(CC(=O)OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000103225398 KI Annotated Anodyne CCOC(=O)/C(C#N)=C/c1cc2c(cc1-c1c(/C=C(\C#N)C(=O)OCC)cc(OC)c(OC)c1OC)OCO2 ZINC000103227137 KI Annotated Reactive COCCOCOc1ccc(CCC(=O)/C=C(\O)CCc2ccc(OCOCCOC)c(OC)c2)cc1OC ZINC000103227414 KI Annotated Mild COCCOCOc1ccc(/C=C/C(O)=C/[C@@H](O)CCc2ccc(OCOCCOC)c(OC)c2)cc1OC ZINC000103227459 KI Annotated Anodyne COCCOCOc1ccc(/C=C/C(O)=C/[C@H](O)CCc2ccc(OCOCCOC)c(OC)c2)cc1OC ZINC000103227462 KI Annotated Anodyne CCOC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1-c1c(/C=C(\C#N)C(=O)OCC)cc(OC)c(OC)c1OC ZINC000103228557 KI Annotated Reactive CN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(N)n[nH]c2cc1F ZINC000103230373 KI Annotated Anodyne NC(=O)c1c(F)ccc(O[C@H](C[C@H](O)CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000103232932 KI Annotated Anodyne NC(=O)c1c(F)ccc(O[C@@H](C[C@H](O)CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000103232934 KI Annotated Anodyne NC(=O)c1c(F)ccc(O[C@H](C[C@@H](O)CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000103232936 KI Annotated Anodyne NC(=O)c1c(F)ccc(O[C@@H](C[C@@H](O)CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000103232940 KI Annotated Anodyne CSc1sc2c(c1-c1ccc([N+](=O)[O-])cc1)-n1cccc1/C2=N\OCOCCN1CCN(C)CC1 ZINC000103233031 KI Annotated Mild NC(=O)c1c(F)ccc(O[C@H](COC(=O)NCC(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000103233812 KI Annotated Anodyne NC(=O)c1c(F)ccc(O[C@@H](COC(=O)NCC(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000103233814 KI Annotated Anodyne Cc1cc(O)cc2c1C(=O)c1cc(-c3c(C)cc4c(c3O)C(=O)c3c(O)cccc3C4=O)cc(O)c1C2=O ZINC000103235114 KI Annotated Clean O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)NC1=S ZINC000103235536 KI Annotated Anodyne O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)NC1=S ZINC000103235538 KI Annotated Anodyne CC1=C(O)C2=C(C(=O)[C@]3(C[C@H]4C(C)(C)[C@@H](Cl)CC[C@]4(C)O)OC(C)(C)[C@H](Cl)C[C@]3(Cl)C2=O)C(=[N+]=[N-])C1=O ZINC000103236900 KI Annotated Reactive Cn1c(N)c([C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O ZINC000103237750 KI Annotated Anodyne Cn1c(N)c([C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O ZINC000103237752 KI Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)nc2sc(-c3cc(C(=O)NC(C)(C)C(=O)OC)ccc3C)cn12 ZINC000103238483 KI Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)C(=O)O1 ZINC000103238709 KI Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)C(=O)O1 ZINC000103238711 KI Annotated Mild CCn1cc[n+](Cc2ccc(O)c(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(C[n+]4ccn(CC)c4)ccc3O)c2)c1 ZINC000103238959 KI Annotated Mild CC1(CCC(=O)NCCCCNC(=O)CCC2(C)OOC3(CCCCC3)OO2)OOC2(CCCCC2)OO1 ZINC000103239195 KI Annotated Reactive CC(C)=CCC/C(=C\[C@H]1C=C(CO)[C@@H]2CC[C@]3([C@H](CCCO)/C(=C(\C)C=O)CC[C@]3(C)O)[C@@H]2O1)CO ZINC000103239287 KI Annotated Reactive CC(C)=CCC/C(=C\[C@H]1C=C(CO)[C@@H]2CC[C@]3([C@H](CCCO)/C(=C(/C)C=O)CC[C@]3(C)O)[C@@H]2O1)CO ZINC000103239288 KI Annotated Reactive CC(=O)O[C@@H]1O[C@H](OC(C)=O)C2=C[C@H](O)C[C@@H]3[C@@]21[C@@H](OC(=O)/C=C/c1ccccc1)C[C@@H](C)[C@@]3(C)CCC1=CCOOC1 ZINC000103241671 KI Annotated Reactive Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1 ZINC000103250489 KI Annotated Anodyne O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)[C@H]1C[C@@H](NC(=O)c3cccnc3N3CCCC3)C1)CC2 ZINC000103251147 KI Annotated Anodyne O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)[C@@H]1C[C@@H](NC(=O)c3cccnc3N3CCCC3)C1)CC2 ZINC000103251149 KI Annotated Anodyne Cn1cnc2cc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)cc2c1=O ZINC000103252892 KI Annotated Anodyne CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F ZINC000103252901 KI Annotated Anodyne CN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F ZINC000103252903 KI Annotated Anodyne CN(C)CCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F ZINC000103252907 KI Annotated Anodyne Cc1nc2cc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)cc2c(=O)[nH]1 ZINC000103252938 KI Annotated Anodyne CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(NC(=O)CCc2ccc(O)c(O)c2)cc1OCC(=O)O ZINC000103253681 KI Annotated Clean NS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)n2)cc1 ZINC000103253808 KI Annotated Anodyne CS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccc(Cl)cc3)nn2)cc1Oc1ccccc1 ZINC000103253815 KI Annotated Anodyne CS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccccc3Cl)nn2)cc1Oc1ccccc1 ZINC000103253821 KI Annotated Anodyne CCCCCOC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103256699 KI Annotated Anodyne CCCCCOC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103256702 KI Annotated Anodyne CCCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103256704 KI Annotated Anodyne CCCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103256706 KI Annotated Anodyne CCc1cc(CCC(=O)c2sc(CC)c3c2CCC(C)(C)C3)cc(C)c1OC[C@H](O)CNC(=O)CO ZINC000103258604 KI Annotated Anodyne CCc1cc(CCC(=O)c2sc(CC)c3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CNC(=O)CO ZINC000103258606 KI Annotated Anodyne C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)[C@@]2(C1)[C@H](c1ccccc1)CN(C)[C@]21C(=O)Nc2ccccc21 ZINC000103260879 KI Annotated Mild C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)[C@@]2(C1)[C@H](c1ccccc1OC)CN(C)[C@]21C(=O)Nc2ccccc21 ZINC000103260883 KI Annotated Mild C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@@]2(C1)[C@H](c1cccc([N+](=O)[O-])c1)CN(C)[C@]21C(=O)Nc2ccccc21 ZINC000103260890 KI Annotated Mild Nc1nn(Cc2cn(CC(=O)Nc3ccc(F)cc3)nn2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 ZINC000103261127 KI Annotated Anodyne Cc1ccc(NC(=O)Cn2cc(Cn3nc(N)c4c(C(F)(F)F)cc(-c5ccccc5)nc43)nn2)cc1 ZINC000103261133 KI Annotated Anodyne Nc1nn(Cc2cn(CC(=O)Nc3cccc(F)c3)nn2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 ZINC000103261137 KI Annotated Anodyne Nc1nn(Cc2cn(CC(=O)Nc3c(F)cccc3F)nn2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 ZINC000103261139 KI Annotated Anodyne Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccccn3)c3cccn3n2)cn1 ZINC000103261557 KI Annotated Anodyne CCOC(=O)c1c(C[S@](=O)c2cccc(F)c2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12 ZINC000103262215 KI Annotated Clean CCOC(=O)c1c(C[S@@](=O)c2cccc(F)c2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12 ZINC000103262216 KI Annotated Clean CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(P(=O)(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000103262392 KI Annotated Anodyne Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21 ZINC000103263818 KI Annotated Anodyne Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21 ZINC000103263838 KI Annotated Anodyne COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1N(C)S(=O)(=O)c1ccc(F)cc1F ZINC000103264430 KI Annotated Anodyne N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4nc(N[C@@H]5CCS(=O)(=O)C5)ccc34)c2=O)c1 ZINC000103265100 KI Annotated Mild N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4nc(N[C@H]5CCS(=O)(=O)C5)ccc34)c2=O)c1 ZINC000103265102 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CN(CC)CC)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000103266987 KI Annotated Mild CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1 ZINC000103267035 KI Annotated Mild CC1(C)O[C@H]2CC[C@@](C)(O)[C@@H](CC[C@]34O[C@@]3(C)[C@@H](O)C[C@H]3[C@@H]4C(C)(C)CC[C@]3(C)O)[C@]2(C)CC[C@@H]1O ZINC000103268145 KI Annotated Anodyne CC1(C)O[C@H]2CC[C@@](C)(O)[C@@H](CC[C@H]3C(C)(C)[C@@]4(O)CC[C@](C)(O)[C@H]4C[C@H]4O[C@@]34C)[C@]2(C)CC[C@@H]1O ZINC000103268149 KI Annotated Anodyne Cc1cnc(-n2c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)c(C#N)c3cc(F)c(C)cc32)nc1 ZINC000103268871 KI Annotated Mild CC(C)(C)n1nnnc1[C@H](Nc1ccccc1I)c1coc2ccccc2c1=O ZINC000103269294 KI Annotated Anodyne CC(C)(C)n1nnnc1[C@@H](Nc1ccccc1I)c1coc2ccccc2c1=O ZINC000103269297 KI Annotated Anodyne CC(C)(C)n1nnnc1[C@H](Nc1ccc(I)cc1)c1coc2ccccc2c1=O ZINC000103269325 KI Annotated Anodyne CC(C)(C)n1nnnc1[C@@H](Nc1ccc(I)cc1)c1coc2ccccc2c1=O ZINC000103269329 KI Annotated Anodyne Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1 ZINC000103269512 KI Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@@H]4CSCN4[C@]34C(=O)Nc3ccc(Cl)cc34)c2c1 ZINC000103269746 KI Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@H]4CSCN4[C@]34C(=O)Nc3ccc(Cl)cc34)c2c1 ZINC000103269749 KI Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@@H]4CSCN4[C@]34C(=O)Nc3ccc(Br)cc34)c2c1 ZINC000103269752 KI Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@H]4CSCN4[C@]34C(=O)Nc3ccc(Br)cc34)c2c1 ZINC000103269755 KI Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Br)cc12 ZINC000103269762 KI Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(Br)cc12 ZINC000103269764 KI Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(I)cc12 ZINC000103269767 KI Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(I)cc12 ZINC000103269769 KI Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000103269807 KI Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000103269810 KI Annotated Mild CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cnccn1 ZINC000103270433 KI Annotated Mild CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1 ZINC000103270437 KI Annotated Mild C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ncccn2)nc1)C(F)(F)F ZINC000103270447 KI Annotated Mild C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(OC(F)F)cc3n2-c2ncccn2)nc1)C(F)(F)F ZINC000103270452 KI Annotated Mild Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1 ZINC000103270454 KI Annotated Mild Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cnccn1 ZINC000103270462 KI Annotated Mild Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccnn1 ZINC000103270464 KI Annotated Mild COc1cc(Cc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)c(S(=O)(=O)N(C)C)cc1OC ZINC000103273273 KI Annotated Anodyne CC(C)N[C@H](O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2 ZINC000103277489 KI Annotated Anodyne CC(C)N[C@@H](O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2 ZINC000103277492 KI Annotated Anodyne COc1ccc(N(CCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)S(=O)(=O)c2ccc(N)cc2)nn1 ZINC000103279167 KI Annotated Anodyne COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2C[C@H]1c1ccc2c(c1)OCO2 ZINC000103279307 KI Annotated Anodyne COC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2C[C@H]1c1ccc2c(c1)OCO2 ZINC000103279310 KI Annotated Anodyne COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2C[C@@H]1c1ccc2c(c1)OCO2 ZINC000103279313 KI Annotated Anodyne COC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2C[C@@H]1c1ccc2c(c1)OCO2 ZINC000103279315 KI Annotated Anodyne COc1ccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)C[C@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1O ZINC000103280057 KI Annotated Anodyne COc1ccc(N2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)C[C@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1O ZINC000103280059 KI Annotated Anodyne Cc1ccc(COc2nn(CN3CCOCC3)c(=S)n2/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000103280212 KI Annotated Mild COc1ccc([C@@H]2C[C@]3(SC(NC(C)=O)=NN3C(C)=O)[C@H](C)[C@H](c3ccc(OC)cc3)N2C(C)=O)cc1 ZINC000103280224 KI Annotated Anodyne COc1ccc([C@@H]2C[C@]3(SC(NC(C)=O)=NN3C(C)=O)[C@@H](C)[C@H](c3ccc(OC)cc3)N2C(C)=O)cc1 ZINC000103280226 KI Annotated Anodyne COc1ccc([C@@H]2C[C@]3(SC(NC(C)=O)=NN3C(C)=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(C)=O)cc1 ZINC000103280228 KI Annotated Anodyne COc1ccc([C@@H]2C[C@]3(SC(NC(C)=O)=NN3C(C)=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(C)=O)cc1 ZINC000103280231 KI Annotated Anodyne COc1ccc(-n2nc(C(C)=O)s/c2=N\c2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)cs2)cc1 ZINC000103281721 KI Annotated Anodyne CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)/c(=N/c2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)cs2)s1 ZINC000103281723 KI Annotated Bother CCOC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)cs2)s1 ZINC000103281725 KI Annotated Anodyne CCOC(=O)c1nn(-c2ccc(OC)cc2)/c(=N/c2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)cs2)s1 ZINC000103281734 KI Annotated Anodyne CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)/c(=N/c2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)cs2)s1 ZINC000103281736 KI Annotated Bother COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S ZINC000103282058 KI Annotated Clean COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S ZINC000103282061 KI Annotated Clean COC[C@@H]1Cc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000103282230 KI Annotated Anodyne COC[C@H]1Cc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000103282232 KI Annotated Anodyne COC[C@@H]1Cc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000103282235 KI Annotated Anodyne COC[C@H]1Cc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000103282237 KI Annotated Anodyne COC[C@@H]1Cc2cc([C@@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000103284448 KI Annotated Anodyne COC[C@H]1Cc2cc([C@@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000103284451 KI Annotated Anodyne COC[C@@H]1Cc2cc([C@@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000103284455 KI Annotated Anodyne COC[C@H]1Cc2cc([C@@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000103284458 KI Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccccc5)c(=S)o4)cn1c23 ZINC000103288558 KI Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccccc5)c(=S)o4)cn1c23 ZINC000103288560 KI Annotated Anodyne O=c1[nH]c(CSc2nc3c(-c4ccc(S(F)(F)(F)(F)F)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1 ZINC000103288828 KI Annotated Reactive COc1cc([C@@H]2C=C(C(=NNc3ccc([N+](=O)[O-])cc3)C3=C[C@H](c4ccc(O)c(OC)c4)ON3)NO2)ccc1O ZINC000103289786 KI Annotated Mild COc1cc([C@H]2C=C(C(=NNc3ccc([N+](=O)[O-])cc3)C3=C[C@H](c4ccc(O)c(OC)c4)ON3)NO2)ccc1O ZINC000103289788 KI Annotated Mild COc1cc([C@@H]2C=C(C(=NNc3ccc([N+](=O)[O-])cc3)C3=C[C@@H](c4ccc(O)c(OC)c4)ON3)NO2)ccc1O ZINC000103289790 KI Annotated Mild N#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c(cc(Cl)c4ncccc43)c2=O)cc1 ZINC000103290563 KI Annotated Mild COc1ccc(OC)c(-c2c(C#N)c(N)n(/N=C(\C)c3cc4c(ccc5ccccc54)oc3=O)c(=O)c2C#N)c1 ZINC000103291521 KI Annotated Mild COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](C(=O)OC(C)C)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O ZINC000103292062 KI Annotated Anodyne CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000103292171 KI Annotated Anodyne CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(c2cccc(C(C)=O)c2)C(=O)N1Cc1ccc(Br)cc1 ZINC000103294078 KI Annotated Anodyne CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3cccc(C(C)=O)c3)C(=O)N2Cc2ccc(Br)cc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000103294080 KI Annotated Anodyne CO[C@H]1[C@@H]([C@@H]2CC(=O)N(Cc3ccccc3)C(=O)N2Cc2ccc(Br)cc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000103294082 KI Annotated Anodyne CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(Cc2ccccc2)C(=O)N1Cc1ccc(Br)cc1 ZINC000103294084 KI Annotated Anodyne C[C@@H]1CC[C@H]2[C@](C)(Br)[C@H](Nc3ccc(O)c(CN4CCN(C)CC4)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 ZINC000103295497 KI Annotated Reactive C[C@@H]1CC[C@H]2[C@](C)(Br)[C@@H](Nc3ccc(O)c(CN4CCN(C)CC4)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 ZINC000103295501 KI Annotated Reactive CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(Cl)ccc34)nn2)CC1 ZINC000103297605 KI Annotated Anodyne COC(=O)c1sc(-c2cccc(OC)c2)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000103298646 KI Annotated Anodyne COC(=O)c1sc(-c2cccc(OC)c2)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000103298650 KI Annotated Anodyne CN(C)CCN(C)c1ccc(C#N)cc1[S@](=O)c1nc(-c2cnn3ccc(Br)cc23)cs1 ZINC000103299164 KI Annotated Mild CN(C)CCN(C)c1ccc(C#N)cc1[S@@](=O)c1nc(-c2cnn3ccc(Br)cc23)cs1 ZINC000103299168 KI Annotated Mild O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@@H]1c2cn[nH]c2-c2c(Br)sc(Br)c21 ZINC000103300442 KI Annotated Anodyne O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@H]1c2cn[nH]c2-c2c(Br)sc(Br)c21 ZINC000103300445 KI Annotated Anodyne Cn1ncc2c1-c1c(Br)sc(Br)c1[C@H]2NC(=O)CN1CCN(Cc2ccccc2F)CC1 ZINC000103300450 KI Annotated Anodyne Cn1ncc2c1-c1c(Br)sc(Br)c1[C@@H]2NC(=O)CN1CCN(Cc2ccccc2F)CC1 ZINC000103300452 KI Annotated Anodyne COc1cc2c(cc1OC)[C@H](NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(-c3ccccc3)c1-2 ZINC000103300483 KI Annotated Anodyne COc1cc2c(cc1OC)[C@@H](NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(-c3ccccc3)c1-2 ZINC000103300487 KI Annotated Anodyne CCN(Cc1cccc(Br)c1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 ZINC000103301280 KI Annotated Anodyne CCN(Cc1ccc(Br)cc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 ZINC000103301282 KI Annotated Anodyne NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1ccc(N(Cc3ccccc3)Cc3ccco3)cc1)CC2 ZINC000103301326 KI Annotated Anodyne NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1cccc(N(Cc3ccccc3)Cc3ccco3)c1)CC2 ZINC000103301351 KI Annotated Anodyne CCN(Cc1cccc(Br)c1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 ZINC000103301354 KI Annotated Anodyne Fc1ccc([C@H](COc2cncc3nnc(-c4ccc(OC(F)F)cc4)n23)N2CCOCC2)cc1F ZINC000103303366 KI Annotated Anodyne Fc1ccc([C@@H](COc2cncc3nnc(-c4ccc(OC(F)F)cc4)n23)N2CCOCC2)cc1F ZINC000103303368 KI Annotated Anodyne CCCCC[C@H]1CCCC[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO ZINC000103524474 KI Annotated Anodyne in-vitro biogenic C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(\C)C(=O)Cc3cccc(C(N)N)c3)CC[C@@]2(C)O)[C@@H]1O)[C@H](O)CC=C(C)C ZINC000103525550 KI Annotated Mild in-vitro biogenic C=C1/C=C/C=C(\[C@H]2CC[C@@]3([C@H](CCCO)/C(=C(\C)C=O)CC[C@@]3(C)O)[C@@H]2O)COCC#CC/C(C)=C/C[C@@H]1O ZINC000103525578 KI Annotated Reactive in-vitro biogenic C/C=C1/C[C@@H](c2cc(O)cc(CO)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@H]3CC(=O)CC[C@H]32)OC1=O ZINC000103526867 KI Annotated Mild in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc2c1C=CN[C@@H]2N ZINC000103527856 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000103527863 KI Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000103528510 KI Annotated Mild in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1 ZINC000103528535 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc(O)cc3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000103528600 KI Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc(O)cc3)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528612 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc(O)cc3)C2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528676 KI Annotated Anodyne in-vitro biogenic CCCOc1c2c(cc3c1/C(=C1\CCC(=O)[C@H](c4ccc5c(c4)=C[CH+]N=5)C1)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000103528707 KI Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@H](CC/N=C(\N)NCSSCCCCCC[C@H](O)C1)CC2=O ZINC000103531734 KI Annotated Reactive in-vitro biogenic COc1cc2cc(c1O)CN1C[C@@H](CC/N=C(\N)NCSSCCCCC[C@@H]3CC[C@@](OC(C)=O)(CC2)C[C@H]3O)CC1=O ZINC000103531740 KI Annotated Reactive in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]2C=C35)C=CN[C@@H]4N)c1 ZINC000103532072 KI Annotated Mild in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4c(CO)ccc5c4C=CN[C@H]5N)C3=C2)c1 ZINC000103532119 KI Annotated Anodyne in-vitro biogenic O=C1N2C=C(c3ccc(O)cc3)N[C@H](Cc3ccccc3)C2=N[C@@]1(Cc1ccc(Br)cc1)OO ZINC000103537734 KI Annotated Reactive in-vitro O=C1N2C=C(c3ccc(O)cc3)N[C@@H](Cc3ccccc3)C2=N[C@@]1(Cc1ccc(Br)cc1)OO ZINC000103537743 KI Annotated Reactive in-vitro O=C1N2C=C(c3ccc(O)cc3)N[C@H](Cc3ccccc3)C2=N[C@@]1(Cc1ccc(I)cc1)OO ZINC000103537754 KI Annotated Reactive in-vitro O=C1N2C=C(c3ccc(O)cc3)N[C@@H](Cc3ccccc3)C2=N[C@@]1(Cc1ccc(I)cc1)OO ZINC000103537765 KI Annotated Reactive in-vitro CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000103541318 KI Annotated Mild in-vitro biogenic C=C1C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]2/C=C(\C)[C@H](OC(=O)/C=C/C=C\CCC)C[C@H]2[C@@H]([C@H]1O)C2(C)C ZINC000103541626 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]21OC(C)=O ZINC000103541634 KI Annotated Anodyne in-vitro biogenic C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4cnc5cccc[c-]45)NC(=O)[C@@]23c2[cH-]cc(n2)C(=O)C1=O ZINC000103543220 KI Annotated Mild in-vitro biogenic C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4cnc5cccc[c-]45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000103543232 KI Annotated Mild in-vitro biogenic CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5cnc6cccc[c-]56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C/C[C@H](C)[C@@H]12 ZINC000103543258 KI Annotated Mild in-vitro biogenic COOC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@]12CCC[C@]3([C@@H](OC)OC1)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@H]32 ZINC000103545221 KI Annotated Reactive in-vitro biogenic COOC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@]12CCC[C@]3(CO[C@@H]1OC)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@H]32 ZINC000103545227 KI Annotated Reactive in-vitro biogenic C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@@H]1CC(=O)C(C)=C([C@@H](O)[C@@H]2OC(C)=O)C1(C)C ZINC000103550562 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000103550569 KI Annotated Mild in-vitro biogenic CCCCCCCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@@H]1CCNC(N)=N1)Cc1c[cH-]c(=O)nc1 ZINC000103563488 KI Annotated Mild in-vitro biogenic CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]4C4=COC(=O)C4)C(=O)CC[C@@H]3C2)O[C@H](C)[C@@H]1O ZINC000103564210 KI Annotated Anodyne in-vitro biogenic CCCCCc1occc1[C@@H]1OC(=O)[C@H]2O[C@]23[C@@]1(C)C[C@@H]1CC[C@@H]2C(=O)OC[C@]45[C@H]2OC(C)(C)[C@H]4C(=O)[C@@H](O)[C@]3(C)[C@H]15 ZINC000103572283 KI Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3C[C@@H]4CCC5=CC[C@H](C)C[C@@H]5[C@]4(O)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N34 ZINC000103573116 KI Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103578790 KI Annotated Mild in-vitro biogenic C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](/C=C\C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000103581782 KI Annotated Mild in-vitro biogenic C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](/C=C\C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000103581786 KI Annotated Mild in-vitro biogenic COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)/C(C)=C\O ZINC000103587475 KI Annotated Clean in-vitro biogenic COC1=C2CC(C)=c3c(C(C)=O)c(OC)c(O)c4c3c2c2c(cc(OC)c3c(OC)cc(O)c4c32)C(=O)C1=O ZINC000103624371 KI Annotated Mild COC(=O)[C@H]1[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)[C@H](O)C[C@@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]21COC(C)=O ZINC000103625079 KI Annotated Anodyne COC(=O)[C@H]1[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)[C@H](O)C[C@@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]21COC(C)=O ZINC000103625084 KI Annotated Anodyne O=C(CSCc1nc2n(Cc3ccc(F)cc3)[nH]nc-2c(=O)n1)Nc1c(Cl)cc(Cl)cc1Cl ZINC000103738416 KI Annotated Anodyne CCCCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740560 KI Annotated Mild CCCCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740563 KI Annotated Mild CCCCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740566 KI Annotated Mild CCCCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740570 KI Annotated Mild CC(=O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@@H](C)[C@@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C ZINC000103886737 KI Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@H](C)[C@@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C ZINC000103886741 KI Annotated Anodyne COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 ZINC000103903883 KI Annotated Anodyne CC(C)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103918716 KI Annotated Mild CC(C)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103918722 KI Annotated Mild CC(C)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103918728 KI Annotated Mild CC(C)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103918736 KI Annotated Mild CCOC(=O)[C@@]1(C(F)(F)P(=O)(OCC)OCC)Nc2cc(-c3ccc(Cl)cc3)nn2C(N)=C1C#N ZINC000103950750 KI Annotated Reactive CCOC(=O)[C@]1(C(F)(F)P(=O)(OCC)OCC)Nc2cc(-c3ccc(Cl)cc3)nn2C(N)=C1C#N ZINC000103950754 KI Annotated Reactive O/C(CSc1nc2nncc-2c(O)n1-c1ccc(Br)cc1)=N\c1ccc2c(c1)OCCO2 ZINC000103969183 KI Annotated Anodyne Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2cccnc2)c(=O)n(-c2ccccc2)n1C ZINC000103974102 KI Annotated Mild Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2cccnc2)c(=O)n(-c2ccccc2)n1C ZINC000103974107 KI Annotated Mild CCc1ccccc1-n1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2nncc-2c1O ZINC000103976302 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=C(Cl)C3=N2)cc1 ZINC000104032802 KI Annotated Anodyne COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=C(Cl)C3=N2)cc1 ZINC000104032809 KI Annotated Anodyne COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=C(Cl)C3=N2)cc1 ZINC000104032815 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=C(Cl)C3=N2)cc1 ZINC000104032820 KI Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3C=C[C@]21O3 ZINC000104095032 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000104212260 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000104212265 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000104212368 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000104212373 KI Annotated Anodyne O=C1OC[C@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@@H]1Cc1ccc(F)cc1 ZINC000104222157 KI Annotated Anodyne O=C1c2ccc(Cl)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4c(Cl)cncc4Cl)CC3)c21 ZINC000104261488 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000104266440 KI Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000104266446 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000104266451 KI Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000104266455 KI Annotated Anodyne COc1cc(Br)c(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC[C@H](O)CO)cc1OC ZINC000104326378 KI Annotated Anodyne COc1cc(Br)c(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC[C@@H](O)CO)cc1OC ZINC000104326382 KI Annotated Anodyne COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NCCOCCO)cc1OCc1ccccc1 ZINC000104326469 KI Annotated Anodyne COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000104326493 KI Annotated Bother COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCO)c([N+](=O)[O-])cc1OC ZINC000104326525 KI Annotated Bother COc1ccc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCOCCO)c(OC)c1 ZINC000104329706 KI Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000104330403 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000104330405 KI Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000104330411 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000104330415 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330678 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330683 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330688 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330691 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330902 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330906 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330908 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330913 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330966 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330971 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330974 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104330979 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104332189 KI Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)[C@@H]1Cc1ccc(O)cc1 ZINC000104332195 KI Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)[C@H]1Cc1ccc(O)cc1 ZINC000104332200 KI Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)[C@H]1Cc1ccc(O)cc1 ZINC000104332204 KI Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1)c1ccccc1 ZINC000104332739 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1)c1ccccc1 ZINC000104332746 KI Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1)c1ccccc1 ZINC000104332750 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1)c1ccccc1 ZINC000104332756 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104335164 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104335168 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104335172 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104335233 KI Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)[C@H]1Cc1ccccc1 ZINC000104335237 KI Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)[C@@H]1Cc1ccccc1 ZINC000104335241 KI Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)[C@H]1Cc1ccccc1 ZINC000104335245 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CC(C)C)C(=O)N2 ZINC000104336973 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CC(C)C)C(=O)N2 ZINC000104336979 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CC(C)C)C(=O)N2 ZINC000104336981 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CC(C)C)C(=O)N2 ZINC000104336986 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337220 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337224 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337229 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337233 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCSC)C(=O)N2 ZINC000104337336 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCSC)C(=O)N2 ZINC000104337340 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCSC)C(=O)N2 ZINC000104337346 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCSC)C(=O)N2 ZINC000104337351 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CC(C)C)C(=O)N2 ZINC000104338705 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338709 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CC(C)C)C(=O)N2 ZINC000104338714 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338719 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338844 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338849 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338855 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338859 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104339860 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104339866 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104339871 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104339875 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104341390 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104341394 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104341398 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104341403 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104343340 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104343348 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104343357 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104343363 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104343446 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104343449 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104343455 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104343461 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104343514 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104343521 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104343528 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104343534 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344829 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344831 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344835 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344838 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345153 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345156 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345159 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345163 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104345350 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104345353 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104345355 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104345362 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104346403 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104346409 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104346415 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104346420 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104346442 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104346445 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104346449 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104346454 KI Annotated Mild Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000104346602 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000104346609 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000104346615 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104348023 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104348027 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104348033 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104348036 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104348054 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104348060 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104348063 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104348068 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104348143 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104348150 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104348156 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104348161 KI Annotated Anodyne COc1ccc2cc1/C=C/N=C(/O)[C@@H](Cc1ccccc1)/N=C(/O)[C@H]1[C@H](CCN1C(=O)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000104349022 KI Annotated Mild in-man COc1ccc2cc1/C=C/N=C(/O)[C@@H](Cc1ccccc1)/N=C(/O)[C@H]1[C@H](CCN1C(=O)[C@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000104349025 KI Annotated Mild in-man CN[C@H](C)/C(O)=N/[C@H](C(=O)N1CC[C@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21)C(C)C ZINC000104349029 KI Annotated Mild in-man CN[C@H](C)/C(O)=N/[C@@H](C(=O)N1CC[C@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21)C(C)C ZINC000104349032 KI Annotated Mild in-man CN[C@H](C)/C(O)=N/[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21)C(C)C ZINC000104349035 KI Annotated Mild in-man endogenous CN[C@H](C)/C(O)=N/[C@@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C/N=C(/O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21)C(C)C ZINC000104349040 KI Annotated Mild in-man O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349719 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349725 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104349729 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccc(O)cc1 ZINC000104349736 KI Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104350228 KI Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104350234 KI Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104350240 KI Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104350248 KI Annotated Mild CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104350280 KI Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104350285 KI Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104350290 KI Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104350295 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104350533 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104350539 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104350545 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104350550 KI Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104351948 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104351952 KI Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104351955 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104351958 KI Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104352065 KI Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104352068 KI Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104352072 KI Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104352078 KI Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104352349 KI Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104352357 KI Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104352362 KI Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104352370 KI Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104352420 KI Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104352425 KI Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104352430 KI Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104352432 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104352485 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104352489 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000104352493 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000104352497 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104352591 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104352595 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104352600 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104352603 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104353603 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104353609 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104353614 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104353618 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104353665 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104353667 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104353672 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104353677 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000104353918 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000104353921 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000104353927 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000104353931 KI Annotated Mild O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104355069 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000104355079 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104355106 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104355111 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104355116 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104355120 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356670 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356675 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356681 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356684 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356707 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356712 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104356716 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104356723 KI Annotated Mild CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104356814 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104356820 KI Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104356824 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104356829 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000104356993 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000104356997 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000104357002 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000104357005 KI Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357149 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357154 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357159 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357164 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357185 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@@H]1CSCc1ccccc1 ZINC000104357190 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357195 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357198 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1CSCc1ccccc1 ZINC000104357223 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1CSCc1ccccc1 ZINC000104357228 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357239 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@@H]1CSCc1ccccc1 ZINC000104357244 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357250 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357257 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000104357437 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000104357442 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000104357447 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000104357450 KI Annotated Mild C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104358591 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104358596 KI Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104358600 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104358604 KI Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104358739 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104358744 KI Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104358748 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104358752 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104358970 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104358974 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104358979 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104358984 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359064 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359069 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359077 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359081 KI Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359261 KI Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359266 KI Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359271 KI Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359275 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000104359280 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359284 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000104359290 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1CSCc1ccccc1 ZINC000104359292 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359316 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359320 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359324 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359330 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104359354 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104359359 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104359364 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104359368 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104360587 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104360591 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104360596 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104360600 KI Annotated Mild CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104360683 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104360688 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104360693 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104360697 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104361985 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104361989 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104361994 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104361997 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104362074 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104362078 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104362083 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104362088 KI Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104362223 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104362227 KI Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104362231 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104362234 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363456 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363460 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363465 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363469 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363489 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363494 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104363499 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104363503 KI Annotated Mild CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104363589 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104363592 KI Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104363595 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104363598 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000104363730 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000104363735 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000104363739 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000104363745 KI Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363888 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363893 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363897 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363902 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363931 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@@H]1CSCc1ccccc1 ZINC000104363936 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363940 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363947 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1CSCc1ccccc1 ZINC000104363968 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363973 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1CSCc1ccccc1 ZINC000104363979 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363987 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@@H]1CSCc1ccccc1 ZINC000104363991 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363995 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363999 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000104364140 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000104364143 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000104364147 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000104364152 KI Annotated Mild C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104365106 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104365111 KI Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104365116 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104365121 KI Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104365237 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104365240 KI Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104365247 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104365253 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365458 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365463 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365469 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365473 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365539 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365543 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365549 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365554 KI Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365739 KI Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365743 KI Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365749 KI Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365754 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000104365761 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365765 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000104365773 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1CSCc1ccccc1 ZINC000104365778 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365807 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365812 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365816 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365820 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365852 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365858 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365863 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104365869 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104367130 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104367135 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104367138 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104367144 KI Annotated Mild CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104367241 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104367247 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104367252 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104367254 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104368219 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104368222 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104368224 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104368227 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104368277 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104368280 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104368283 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104368287 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369645 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369647 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369649 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369651 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369665 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369669 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104369671 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104369674 KI Annotated Mild Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104369727 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000104369731 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104369733 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000104369738 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000104369869 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000104369872 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000104369875 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000104369878 KI Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104369973 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104369974 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104369976 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104369978 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104369991 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104369993 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104369995 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104369996 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104370015 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104370018 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104370023 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104370025 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370932 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370935 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370941 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370946 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104371000 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104371004 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104371007 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104371012 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104371190 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104371195 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104371198 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104371202 KI Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CSCc2ccccc2)cc1 ZINC000104371321 KI Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CSCc2ccccc2)cc1 ZINC000104371324 KI Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CSCc2ccccc2)cc1 ZINC000104371327 KI Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CSCc2ccccc2)cc1 ZINC000104371330 KI Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104371338 KI Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104371343 KI Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104371346 KI Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104371352 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104371356 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104371362 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104371365 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104371368 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104371386 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104371389 KI Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104371391 KI Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104371395 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104371415 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104371421 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104371424 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104371428 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104371466 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104371470 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104371472 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104371474 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000104372275 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000104372278 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104372281 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104372284 KI Annotated Mild CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372329 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372335 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372340 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372345 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372357 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372362 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104372366 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104372371 KI Annotated Mild CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104373305 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104373309 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104373312 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104373315 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104373326 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104373328 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104373330 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104373332 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104373377 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104373380 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104373384 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104373389 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104374654 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104374657 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104374660 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104374662 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104374702 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104374703 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104374708 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104374710 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104374736 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104374740 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104374745 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000104374750 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104375714 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104375719 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104375725 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104375730 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375835 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375838 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375841 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375845 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376173 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376177 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376183 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376188 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104376364 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104376366 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104376368 KI Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104376372 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377410 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377413 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377420 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377426 KI Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377445 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377449 KI Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104377454 KI Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104377458 KI Annotated Mild Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C(C)C)C(=O)N2 ZINC000104377596 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C(C)C)C(=O)N2 ZINC000104377600 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C(C)C)C(=O)N2 ZINC000104377603 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C(C)C)C(=O)N2 ZINC000104377608 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104378476 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104378479 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104378483 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104378498 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104378503 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104378507 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104378510 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104378555 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104378558 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104378560 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104378564 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104379735 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104379738 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104379743 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104379748 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104379768 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104379772 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104379774 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104379779 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104379797 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104379802 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104379804 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104379806 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104379822 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104379824 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104379829 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104379832 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104379834 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104379837 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104379840 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104379844 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104379865 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104379867 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104379871 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104379877 KI Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104380016 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000104380021 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104380024 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000104380028 KI Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104380055 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104380060 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000104380066 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000104380070 KI Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104380245 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000104380249 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104380252 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000104380257 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000104380319 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000104380324 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000104380331 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000104380340 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104380371 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104380377 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104380382 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104380387 KI Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000104380437 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000104380440 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000104380443 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000104380446 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104381661 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104381666 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000104381670 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000104381675 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000104381866 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000104381870 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C ZINC000104381874 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C ZINC000104381878 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000104381947 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000104381952 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000104381956 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000104381962 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104382968 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104382973 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104382976 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104382981 KI Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104383027 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104383033 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383039 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383044 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000104383083 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104383088 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000104383092 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104383096 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000104383123 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383128 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000104383132 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383136 KI Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000104383272 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000104383276 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000104383279 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000104383282 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000104383494 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000104383499 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000104383502 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000104383504 KI Annotated Anodyne CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000104384549 KI Annotated Mild CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000104384552 KI Annotated Mild CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000104384556 KI Annotated Mild CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000104384559 KI Annotated Mild CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104385990 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104385993 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104385998 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104386003 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104390191 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104390193 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104390196 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104390199 KI Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104391033 KI Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104391037 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104391082 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104391085 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104391886 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104391892 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104391899 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104391904 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104393417 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104393421 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104393425 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104393428 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393454 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393458 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393462 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393465 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393542 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393545 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393548 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104393551 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1 ZINC000104393703 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1 ZINC000104393706 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1 ZINC000104393709 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1 ZINC000104393712 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394770 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394773 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394778 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394782 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104394804 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104394808 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104394811 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104394815 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104395299 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104395304 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104395311 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104395315 KI Annotated Anodyne COc1cccc(NC(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000104396111 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104396342 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104396345 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104396350 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104396354 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104396359 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104396363 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104396366 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104396413 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104396416 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104396420 KI Annotated Anodyne NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1 ZINC000104397059 KI Annotated Bother CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104397268 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104397271 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104397275 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397280 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397283 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397287 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397291 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104397422 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104397426 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104397430 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397506 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397508 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397511 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104397514 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104397795 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104397799 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104397804 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104397808 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104398697 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104398699 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104398702 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104398706 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104398709 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000104398711 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398742 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398746 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398750 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398755 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398758 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398761 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000104398764 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000104398766 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398768 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398771 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398774 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000104398776 KI Annotated Anodyne Cc1cccc(NC(=S)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1 ZINC000104398834 KI Annotated Anodyne Cc1cccc(NC(=S)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1 ZINC000104398836 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1 ZINC000104398866 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1 ZINC000104398868 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000104399293 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000104399298 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000104399391 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000104399393 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000104399397 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000104399399 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104399427 KI Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104399429 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104400216 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104400218 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104400262 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104400266 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000104400302 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000104400307 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000104400312 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000104400317 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104400359 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104400361 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000104400400 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000104400403 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000104400409 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000104400414 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 ZINC000104400470 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 ZINC000104400473 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1 ZINC000104400583 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1 ZINC000104400586 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104401022 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104401026 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 ZINC000104401030 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 ZINC000104401032 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104401153 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000104401183 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000104401184 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000104401186 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000104401188 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000104401295 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000104401299 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000104401302 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000104401304 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000104401341 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000104401344 KI Annotated Anodyne C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104401730 KI Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104401733 KI Annotated Mild CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104404615 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104404620 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104406390 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104406394 KI Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104416262 KI Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104416267 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000104417653 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000104417657 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000104417660 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000104417664 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104417736 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104417739 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104417742 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104417747 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104420304 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104420308 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104420311 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104420316 KI Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104425118 KI Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104425123 KI Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104425128 KI Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104425134 KI Annotated Mild CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104429109 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104429113 KI Annotated Anodyne O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCCCC1)O2 ZINC000104429326 KI Annotated Anodyne O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCCCC1)O2 ZINC000104429329 KI Annotated Anodyne O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC1(CCCCC1)O2 ZINC000104430694 KI Annotated Anodyne O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC1(CCCCC1)O2 ZINC000104430700 KI Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104431743 KI Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104431750 KI Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104431756 KI Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104431763 KI Annotated Mild CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104437982 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104437988 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104447406 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104447411 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104447415 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104447419 KI Annotated Anodyne C/N=C(\S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104448080 KI Annotated Mild C/N=C(\S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104448083 KI Annotated Mild C/N=C(\S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104448087 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104449030 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104449035 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104449040 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104449045 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104449596 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104449601 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104449696 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104449699 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449864 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449867 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104449881 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104449885 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104449890 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104449895 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450596 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450599 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450610 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450616 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450619 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450621 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)N[C@@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450916 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)N[C@@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450920 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)N[C@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450923 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)N[C@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450928 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000104450933 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000104450935 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000104450937 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000104450939 KI Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104451558 KI Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104451560 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104451582 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104451585 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104451588 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104451593 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104451649 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104451652 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104451653 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104451655 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104451795 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104451799 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104451804 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104451808 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104451853 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104451856 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452383 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452386 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452389 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452392 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452463 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452468 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452470 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452472 KI Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000104452542 KI Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000104452548 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453193 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453198 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453203 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453209 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104453245 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104453251 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104453254 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104453257 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453324 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453329 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453334 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453340 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104453366 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104453371 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104453377 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104453383 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453567 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453570 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453574 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453578 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453582 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453584 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453587 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453592 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104453599 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104453604 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104453607 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454480 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454483 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454488 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454492 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104454500 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104454504 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104454507 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454652 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454655 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454657 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454660 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454663 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454667 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454671 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454675 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454679 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454682 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454685 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454688 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104454693 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104454697 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104454701 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104454704 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104454813 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104454816 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104454819 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104454825 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)N[C@@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104455091 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)N[C@@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104455094 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)N[C@@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104455096 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)N[C@@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000104455100 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000104456045 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000104456048 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456066 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456068 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104456072 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104456076 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456149 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456152 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456154 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456158 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456173 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456175 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104456180 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104456185 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456331 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456335 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456338 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104456341 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456400 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456403 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456408 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456412 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104457068 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104457072 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104457075 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104457080 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104457141 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104457143 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104457147 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104457152 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104457201 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104457205 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104457210 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104457213 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000104457332 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000104457335 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000104457339 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000104457342 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000104457396 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000104457400 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000104457403 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000104457407 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104458069 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104458075 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104458089 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104458094 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104458098 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104458103 KI Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000104458580 KI Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000104458584 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000104458657 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000104458661 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458680 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458683 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104458686 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104458689 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458699 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458703 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104458707 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104458711 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458967 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458970 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104458973 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104458976 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458989 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104458992 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104458994 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104459000 KI Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104459113 KI Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104459117 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)/C(S)=N/c1cccc(C)c1)c1cc(C(N)=O)ccc1O2 ZINC000104466787 KI Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2F)c(OC)c1OC ZINC000104470434 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2F)c(OC)c1OC ZINC000104470438 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104470447 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104470452 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104476148 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104476153 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104476155 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104476159 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104478754 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104478758 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104478763 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104478768 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1 ZINC000104484281 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1 ZINC000104484288 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 ZINC000104484293 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 ZINC000104484297 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104484317 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104484322 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104484327 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104484331 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cc(OC)c(OC)cc2Cl)c(OC)c1 ZINC000104486609 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cc(OC)c(OC)cc2Cl)c(OC)c1 ZINC000104486616 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cc(OC)c(OC)cc2Cl)c(OC)c1 ZINC000104486622 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cc(OC)c(OC)cc2Cl)c(OC)c1 ZINC000104486629 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000104486682 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000104486688 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000104486697 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000104486702 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000104492527 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000104492533 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000104492537 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000104492544 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000104492599 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000104492606 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000104492614 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000104492621 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000104493160 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000104493171 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000104493176 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2)C(=O)c1ccccc1 ZINC000104495733 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2)C(=O)c1ccccc1 ZINC000104495743 KI Annotated Anodyne C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C ZINC000104495836 KI Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C ZINC000104495842 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104495922 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104495927 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104495929 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104495933 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)[C@H](O)c2ccccc2)c1 ZINC000104497493 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)[C@H](O)c2ccccc2)c1 ZINC000104497500 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c1 ZINC000104497507 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)[C@@H](O)c2ccccc2)c1 ZINC000104497512 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000104500549 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000104500554 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000104500560 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000104500566 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104501298 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104501304 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104501311 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104501315 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104503443 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104503446 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104503451 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104503456 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503463 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503467 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503472 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503477 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000104503482 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000104503486 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000104503489 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000104503495 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104503587 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104503593 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104503598 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104503600 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503651 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503657 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503659 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104503663 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104511575 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104511580 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104511584 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br)C(=O)c1ccccc1 ZINC000104511590 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104511660 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104511668 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104511672 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104511678 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104511710 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104511716 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104511725 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104511733 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104513237 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104513242 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104513244 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104513249 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104513276 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104513280 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104513284 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104513288 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC ZINC000104514258 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC ZINC000104514263 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC ZINC000104514268 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC ZINC000104514273 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000104514381 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000104514387 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000104514396 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000104514400 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccc(-c3ccccc3)cc2)C1 ZINC000104514568 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccc(-c3ccccc3)cc2)C1 ZINC000104514575 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccc(-c3ccccc3)cc2)C1 ZINC000104514582 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccc(-c3ccccc3)cc2)C1 ZINC000104514590 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516285 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516291 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516296 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516302 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000104516310 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000104516315 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000104516322 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000104516328 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000104516353 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104516359 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000104516366 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104516371 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516405 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516409 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516416 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104516424 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104516593 KI Annotated Anodyne COc1ccc2cc([C@@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104516598 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104516603 KI Annotated Anodyne COc1ccc2cc([C@@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104516611 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104516818 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104516822 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104516825 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104516830 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104517433 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104517438 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104517443 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104517448 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519329 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519335 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519342 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519348 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104519358 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104519363 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104519370 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104519376 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519472 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519478 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519485 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)c1OC ZINC000104519491 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104519900 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104519907 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104519914 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104519918 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104520851 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104520857 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104520863 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104520870 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104520878 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104520884 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104520890 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104520897 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000104525070 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000104525073 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000104525103 KI Annotated Clean COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000104525108 KI Annotated Clean COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000104527488 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000104527491 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000104527497 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000104527501 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104527758 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104527762 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104527765 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104527769 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104531062 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104531069 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104531071 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104531078 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000104537952 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000104537955 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000104537960 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000104537966 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540312 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540316 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540321 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540327 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540346 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540352 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540357 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104540364 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104540505 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104540512 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104540520 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104540525 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104542979 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104542986 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104542989 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104542994 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545849 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545856 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545862 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545871 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104545914 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104545921 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104545926 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104545932 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549059 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549066 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549071 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549076 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549087 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549095 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549101 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549111 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549118 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549126 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549133 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000104549140 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549154 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549158 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549163 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549169 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549175 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549181 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549187 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549194 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549271 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549275 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549282 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549286 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549318 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549323 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549329 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549337 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104549381 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104549384 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104549389 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104549393 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551118 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551125 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551132 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551142 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104554471 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104554477 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104554482 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104554487 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104554512 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104554519 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104554526 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104557239 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104557245 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104557249 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104557256 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557489 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557496 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557500 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557507 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557512 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557517 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557523 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557530 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557586 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557590 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557596 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104557601 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000104561609 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000104561613 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000104561620 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000104561624 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104563931 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104563937 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104563943 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000104563945 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104564005 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104564008 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104564011 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000104564015 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000104565410 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000104565414 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000104565416 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000104565422 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2cc(OC)c(OC)c(OC)c2)c1 ZINC000104565447 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2cc(OC)c(OC)c(OC)c2)c1 ZINC000104565450 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2cc(OC)c(OC)c(OC)c2)c1 ZINC000104565454 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2cc(OC)c(OC)c(OC)c2)c1 ZINC000104565458 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC ZINC000104565488 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC ZINC000104565493 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC ZINC000104565500 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC ZINC000104565503 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000104566207 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000104566211 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000104566217 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000104566224 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104570702 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104570707 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104570710 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104570714 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104570739 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104570743 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104570748 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104570751 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CP(=O)(OCC)OCC ZINC000104570804 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CP(=O)(OCC)OCC ZINC000104570809 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CP(=O)(OCC)OCC ZINC000104570813 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CP(=O)(OCC)OCC ZINC000104570817 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104571911 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104571916 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104571919 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2cccc(OC)c2OC)c1 ZINC000104571924 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c(OC)c1 ZINC000104571928 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c(OC)c1 ZINC000104571933 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c(OC)c1 ZINC000104571935 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c(OC)c1 ZINC000104571940 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104571955 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104571962 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104571967 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000104571972 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c1 ZINC000104572007 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c1 ZINC000104572008 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c1 ZINC000104572012 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)c1 ZINC000104572020 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)cc(OC)c1 ZINC000104572026 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)cc(OC)c1 ZINC000104572033 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)cc(OC)c1 ZINC000104572041 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cc(OC)ccc2OC)cc(OC)c1 ZINC000104572046 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000104574132 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104574135 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000104574140 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104574143 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104574167 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104574173 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104574176 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104574180 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1 ZINC000104574184 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1 ZINC000104574189 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1 ZINC000104574193 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1 ZINC000104574198 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)cc(OC)c1 ZINC000104574203 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)cc(OC)c1 ZINC000104574207 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)cc(OC)c1 ZINC000104574211 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)cc(OC)c1 ZINC000104574215 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104574263 KI Annotated Anodyne COc1ccc2cc([C@@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104574267 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104574271 KI Annotated Anodyne COc1ccc2cc([C@@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000104574274 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000104574435 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000104574439 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000104574443 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000104574447 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104574472 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104574479 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104574483 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000104574488 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104574919 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104574924 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104574928 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104574932 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104576209 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104576214 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104576218 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CCNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104576223 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104576629 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104576633 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104576636 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104577218 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104577220 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104577224 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104577226 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104577230 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104577232 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104577234 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104577239 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104577242 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104577245 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104577248 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104577250 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104577286 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104577290 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104577296 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104577299 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104577305 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104577310 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104577313 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104577318 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104577323 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104577327 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104577330 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104577335 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000104579880 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000104579884 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000104579888 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000104579892 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000104579912 KI Annotated Clean COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000104579917 KI Annotated Clean COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000104579921 KI Annotated Clean COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000104579924 KI Annotated Clean CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104581886 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104581890 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104581896 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)ccc1OC ZINC000104581901 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000104582034 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000104582039 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000104582043 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000104582044 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104583627 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104583630 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104583633 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104583638 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000104587535 KI Annotated Anodyne C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000104587538 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000104587543 KI Annotated Anodyne C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000104587548 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1 ZINC000104587616 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1 ZINC000104587620 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1 ZINC000104587624 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1 ZINC000104587628 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC ZINC000104587654 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC ZINC000104587658 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC ZINC000104587663 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC ZINC000104587667 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC ZINC000104587672 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC ZINC000104587677 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC ZINC000104587683 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC ZINC000104587689 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000104587693 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000104587696 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000104587701 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000104587705 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000104590607 KI Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000104590610 KI Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000104590614 KI Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000104590616 KI Annotated Mild CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)cc1 ZINC000104590915 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)cc1 ZINC000104590918 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)cc1 ZINC000104590922 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)cc1 ZINC000104590925 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104594509 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104594514 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104594520 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104594524 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104596927 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104596933 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104596939 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104596945 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000104598304 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000104598308 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000104598313 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000104598320 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000104598493 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000104598497 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000104598504 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000104598508 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000104598658 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000104598663 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000104598668 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000104598671 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1 ZINC000104598701 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1 ZINC000104598705 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1 ZINC000104598711 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1 ZINC000104598716 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104602300 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104602308 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104602312 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104602318 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000104605934 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000104605938 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000104605943 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000104605950 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104607775 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104607780 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104607784 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104607789 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104607856 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104607864 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104607871 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610296 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610301 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610306 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610312 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104610387 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104610393 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104610397 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104610402 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104610887 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104610896 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104610901 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104610907 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000104611003 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000104611008 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000104611011 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000104611016 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615098 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615103 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615108 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615112 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104617173 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104617177 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104617181 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104617186 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104617218 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104617222 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104617225 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104617228 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104619382 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104619387 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104619391 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104619396 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104619650 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104619655 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104619658 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104619663 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)OCC ZINC000104619843 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)OCC ZINC000104619847 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)OCC ZINC000104619853 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)OCC ZINC000104619857 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)cc1 ZINC000104621009 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)cc1 ZINC000104621015 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)cc1 ZINC000104621020 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)cc1 ZINC000104621023 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000104621084 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000104621089 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000104621092 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000104621095 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623589 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623593 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623597 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623602 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623606 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623611 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623615 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623619 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623663 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623666 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623670 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623675 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623683 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623688 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623694 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623697 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623702 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623707 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623713 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623718 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623725 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623730 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623734 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623738 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCOc1ccccc1 ZINC000104624347 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCOc1ccccc1 ZINC000104624352 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCOc1ccccc1 ZINC000104624356 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCOc1ccccc1 ZINC000104624360 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104624371 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104624373 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104624379 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104624384 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000104625862 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000104625866 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000104625871 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626267 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626272 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626277 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626282 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626331 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626336 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626341 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626346 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)ccc1OC ZINC000104627981 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)ccc1OC ZINC000104627986 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)ccc1OC ZINC000104627992 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cc(OC)ccc2OC)ccc1OC ZINC000104627995 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628205 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628210 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628217 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628221 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628346 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628351 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628357 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628362 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630357 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630363 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630367 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630372 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630398 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630401 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630407 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630412 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104630560 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104630564 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104630568 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104630573 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104630787 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104630791 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104630796 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104630804 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104632673 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104632680 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104632684 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104632687 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104633243 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104633251 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104633257 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104633262 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104633347 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104633350 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104633355 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)CP(=O)(OCC)OCC)ccc1OC ZINC000104633359 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000104634797 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000104634802 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000104634806 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000104634811 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104636528 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104636532 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104636535 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104636540 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104641088 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104641095 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104641100 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104641105 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O ZINC000104644801 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O ZINC000104644807 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O ZINC000104644812 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O ZINC000104644815 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104645881 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104646290 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104646294 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104646299 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104646303 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000104762670 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000104762878 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000104763813 KI Annotated Anodyne COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1 ZINC000104925684 KI Annotated Anodyne COc1ccc(Oc2nc(NCCc3cc(OC)ccc3OC)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1 ZINC000104925741 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN)cs1 ZINC000104934096 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN)cs1 ZINC000104934100 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)OCCOCCN(C)C)C2)cs1 ZINC000104936762 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)OCCOCCN(C)C)C2)cs1 ZINC000104936765 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)OCCN(C)C)C2)cs1 ZINC000104936782 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)OCCN(C)C)C2)cs1 ZINC000104936785 KI Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000104936870 KI Annotated Anodyne CN(C)CCOCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000104936875 KI Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCOCCN4CCNCC4)cc3)co2)cc1 ZINC000104937438 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCc2ccc(C(=O)OCCN)cc2)cs1 ZINC000104937610 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCc2ccc(C(=O)N3CCNCC3)cc2)cs1 ZINC000104937629 KI Annotated Anodyne O=C(NCc1ccc(C(=O)N2CCNCC2)cc1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104937669 KI Annotated Anodyne O=C(OCCOCCN1CCNCC1)c1ccc(CNC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000104937693 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)OCCOCCN(C)C)C(C)C)cs1 ZINC000104939697 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)OCCOCCN(C)C)C(C)C)cs1 ZINC000104939702 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)OCCN(C)C)C(C)C)cs1 ZINC000104939718 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)OCCN(C)C)C(C)C)cs1 ZINC000104939723 KI Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C ZINC000104939808 KI Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C ZINC000104939811 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)NCc2ccccc2N)cs1 ZINC000104940249 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)NCc2ccccc2N)cs1 ZINC000104940253 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)NCc2ccco2)cs1 ZINC000104940299 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)NCc2ccco2)cs1 ZINC000104940305 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000104942006 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000104942010 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCCCN(C)C)cs1 ZINC000104942017 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCCCCN(C)C)cs1 ZINC000104942018 KI Annotated Anodyne CCCCOC(=O)COC(=O)[C@@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104942024 KI Annotated Anodyne CCCCOC(=O)COC(=O)[C@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104942028 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCc2ccccn2)cs1 ZINC000104942065 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCCc2ccccn2)cs1 ZINC000104942069 KI Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCC3=CCCCC3)co2)cc1 ZINC000104942487 KI Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCC3=CCCCC3)co2)cc1 ZINC000104942492 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000104942568 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000104942571 KI Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc3ccco3)co2)cc1 ZINC000104943387 KI Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc3ccco3)co2)cc1 ZINC000104943391 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCc1ccccc1N ZINC000104943628 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCc1ccccc1N ZINC000104943631 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCc1ccco1 ZINC000104943658 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCc1ccco1 ZINC000104943662 KI Annotated Anodyne CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104944333 KI Annotated Anodyne CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104944336 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCCC1 ZINC000104944372 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCCC1 ZINC000104944377 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104944414 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104944422 KI Annotated Anodyne CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104944795 KI Annotated Mild CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104944798 KI Annotated Mild CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104944824 KI Annotated Mild CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104944828 KI Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCC(C)(C)N(C)C ZINC000104944840 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCC(C)(C)N(C)C ZINC000104944844 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCCCN(C)C ZINC000104944849 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCCCN(C)C ZINC000104944852 KI Annotated Anodyne CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104944856 KI Annotated Anodyne CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104944860 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCc1ccccn1 ZINC000104944886 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCc1ccccn1 ZINC000104944890 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104945373 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104945377 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104945380 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104945382 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCOCCN(C)C)cs1 ZINC000104946218 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCOCCN(C)C)cs1 ZINC000104946222 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)NCc2cccc(OC)c2OC)cs1 ZINC000104946411 KI Annotated Anodyne CCCCOCCCNC(=O)CNC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104946417 KI Annotated Anodyne COc1cccc(CNC(=O)CNC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1OC ZINC000104946455 KI Annotated Anodyne CCCCOCCOC(=O)CNC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104947063 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCc2ccccn2)cs1 ZINC000104947067 KI Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104949654 KI Annotated Anodyne CN(C)CCOCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104949659 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)NCc2ccccc2N)cs1 ZINC000104949929 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)NCc2ccco2)cs1 ZINC000104949947 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCC(C)(C)N(C)C)cs1 ZINC000104950440 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCCCCN(C)C)cs1 ZINC000104950443 KI Annotated Anodyne CCCCOC(=O)COC(=O)CN(C)C(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104950447 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCCc2ccccn2)cs1 ZINC000104950466 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN)cs1 ZINC000104951186 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN)cs1 ZINC000104951188 KI Annotated Anodyne NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104951205 KI Annotated Anodyne NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104951209 KI Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCC2CCCCC2)cc1 ZINC000104959208 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCC2CCCCC2)cc1 ZINC000104959211 KI Annotated Mild CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104959950 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104959957 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCC1CCCCC1 ZINC000104960466 KI Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCC1CCCCC1 ZINC000104960471 KI Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCC3CCCCC3)cs2)c1 ZINC000104960652 KI Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCC3CCCCC3)cs2)c1 ZINC000104960654 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCC1CCCCC1 ZINC000104960800 KI Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCC1CCCCC1 ZINC000104960804 KI Annotated Bother Nc1ccccc1CNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961045 KI Annotated Anodyne Nc1ccccc1CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961052 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)c1OC ZINC000104961068 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)c1OC ZINC000104961072 KI Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104961179 KI Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104961184 KI Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104961188 KI Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104961191 KI Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961471 KI Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961472 KI Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961474 KI Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961477 KI Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104961566 KI Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104961568 KI Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961876 KI Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961880 KI Annotated Bother CN1CCN(CCCNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2coc(-c3ccc4ccccc4c3)n2)CC1 ZINC000104961968 KI Annotated Anodyne CN1CCN(CCCNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2coc(-c3ccc4ccccc4c3)n2)CC1 ZINC000104961972 KI Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104962224 KI Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104962227 KI Annotated Anodyne CN1CCC[C@@H]1COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104962544 KI Annotated Bother CN1CCC[C@H]1COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104962547 KI Annotated Bother COc1cccc(CNC(=O)[C@@H](COCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC ZINC000104967256 KI Annotated Bother COc1cccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC ZINC000104967260 KI Annotated Bother COc1cccc(CNC(=O)[C@@H](COCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC ZINC000104967589 KI Annotated Bother COc1cccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC ZINC000104967592 KI Annotated Bother CCCCOCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967597 KI Annotated Bother CCCCOCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967601 KI Annotated Bother CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2cc(Cl)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105110975 KI Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2cc(Cl)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105110979 KI Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC ZINC000105111255 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)CSC(=S)c2ccccc2)nc2cc(OC)c(OC)cc12 ZINC000105111994 KI Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)CSC(=S)c2ccccc2)nc2cc(OC)c(OC)cc12 ZINC000105111999 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 ZINC000105112331 KI Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 ZINC000105112335 KI Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCOC(C)C)c2cc1OC ZINC000105113253 KI Annotated Bother CCN(CC)CCCNc1nc(N(C)CCN(C)C(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000105113297 KI Annotated Bother CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 ZINC000105113446 KI Annotated Bother CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 ZINC000105113450 KI Annotated Bother COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NCc3ccco3)c3cc(OC)c(OC)cc3n2)c1 ZINC000105116863 KI Annotated Anodyne COCCOCCOCC(=O)NCCCCNc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1 ZINC000105116999 KI Annotated Anodyne COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)c1 ZINC000105117373 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCCNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105117415 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCCNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105117420 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCCNC(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000105118462 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCCNC(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000105118467 KI Annotated Anodyne COc1ccc(CCCC(=O)NCCCCNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105118551 KI Annotated Anodyne COc1ccc(CCCC(=O)NCCCCNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105118555 KI Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCc3cccc(OC)c3OC)c2cc1OC ZINC000105118802 KI Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCc3cccs3)c2cc1OC ZINC000105118817 KI Annotated Anodyne COc1ccc(CCNc2nc(NCCCCNC(=O)c3ccc4[nH]nnc4c3)nc3cc(OC)c(OC)cc23)cc1 ZINC000105119246 KI Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCN(C)c3ccccc3)c2cc1OC ZINC000105119250 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000105119326 KI Annotated Bother CC[C@H](COC)Nc1nc(NCCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000105119330 KI Annotated Bother COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCCc3cccc(OC)c3OC)c2cc1OC ZINC000105119612 KI Annotated Anodyne COc1ccc(OC)c(CC(=O)NCCCNc2nc(NCc3ccco3)c3cc(OC)c(OC)cc3n2)c1 ZINC000105119869 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2cc(OC)c3ccccc3n2)nc2cc(OC)c(OC)cc12 ZINC000105120236 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)c2cc(OC)c3ccccc3n2)nc2cc(OC)c(OC)cc12 ZINC000105120242 KI Annotated Anodyne COc1ccc(OC)c(CC(=O)NCCCNc2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)c1 ZINC000105120340 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2ccc(Br)cc2)nc2cc(OC)c(OC)cc12 ZINC000105120569 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)c2ccc(Br)cc2)nc2cc(OC)c(OC)cc12 ZINC000105120573 KI Annotated Anodyne COc1cc2nc(NCCCNC(=O)CCOc3ccc(F)cc3)nc(NCCCOC(C)C)c2cc1OC ZINC000105121326 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2cc3cccc(OC)c3o2)nc2cc(OC)c(OC)cc12 ZINC000105121507 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)c2cc3cccc(OC)c3o2)nc2cc(OC)c(OC)cc12 ZINC000105121511 KI Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCN(C)c3ccccc3)c2cc1OC ZINC000105122223 KI Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCOC(C)C)c2cc1OC ZINC000105122274 KI Annotated Bother CCN(CC)CCCNc1nc(NCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000105122313 KI Annotated Bother CC[C@@H](COC)Nc1nc(NCCCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 ZINC000105122456 KI Annotated Bother CC[C@H](COC)Nc1nc(NCCCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 ZINC000105122461 KI Annotated Bother COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(F)ccc3C)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105137272 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(F)ccc3C)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105137277 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(OC)c4ccccc4n3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105137334 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(OC)c4ccccc4n3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105137338 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCC(C)(C)CNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105137440 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105137445 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc(Br)cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000105137640 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc(Br)cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105137643 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NCCCN(C)c3ccccc3)c2cc1OC ZINC000105138056 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CSC(=S)c3ccccc3)nc(NC[C@H](C)O)c2cc1OC ZINC000105138148 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CSC(=S)c3ccccc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105138153 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)COc3cccc4ccccc34)nc(NC[C@H](C)O)c2cc1OC ZINC000105138202 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)COc3cccc4ccccc34)nc(NC[C@@H](C)O)c2cc1OC ZINC000105138206 KI Annotated Anodyne COc1ccc(CCCC(=O)NCC(C)(C)CNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105138397 KI Annotated Anodyne COc1ccc(CCCC(=O)NCC(C)(C)CNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105138400 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc4cccc(OC)c4o3)nc(NC[C@H](C)O)c2cc1OC ZINC000105138448 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc4cccc(OC)c4o3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105138452 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc4cccc(OC)c4o3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105138457 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc4cccc(OC)c4o3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105138462 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc(OC(C)C)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105138508 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc(OC(C)C)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105138511 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NCCc3cccc(OC)c3OC)c2cc1OC ZINC000105138647 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NCc3cccs3)c2cc1OC ZINC000105138665 KI Annotated Anodyne COc1ccccc1CNc1nc(NCC(C)(C)CNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000105138693 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC ZINC000105138844 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CCc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105138990 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CCc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105138993 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCOC(C)C)c2cc1OC ZINC000105139066 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NCc3ccccc3)c2cc1OC ZINC000105139078 KI Annotated Anodyne COc1ccc(CCNc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc3cc(OC)c(OC)cc23)cc1 ZINC000105139087 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105139331 KI Annotated Bother COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105139336 KI Annotated Bother COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC ZINC000105156274 KI Annotated Anodyne COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC ZINC000105156280 KI Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000105163453 KI Annotated Mild CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000105163565 KI Annotated Bother CCOc1ccc(CCNc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000105163638 KI Annotated Mild CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cccc([N+](=O)[O-])c1 ZINC000105163783 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000105163792 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(F)cc1 ZINC000105166251 KI Annotated Anodyne COc1cc(-c2nc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)ncc2C(=O)N2CCOCC2)cc(OC)c1OC ZINC000105169282 KI Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000105170486 KI Annotated Mild CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000105170751 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000105170758 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000105170764 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000105170775 KI Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000105170861 KI Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCCCC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000105171588 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000105176133 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000105176138 KI Annotated Bother CCOc1ccc(CCNc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000105176351 KI Annotated Mild CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000105176470 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000105176548 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1F ZINC000105178802 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000105180028 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000105180038 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1 ZINC000105185339 KI Annotated Mild CC(=O)NCCn1c(-c2cc(Br)c(O)c(Br)c2)nc2c(NCc3ccccc3)ncnc21 ZINC000105205191 KI Annotated Anodyne CCCCCNc1ncnc2c1nc(-c1cc(Br)c(O)c(Br)c1)n2CCNC(C)=O ZINC000105215933 KI Annotated Anodyne COC(=O)c1ccc(-c2nc3c(NCCc4ccc(Cl)cc4Cl)ncnc3n2CCNC(C)=O)cc1 ZINC000105219268 KI Annotated Anodyne COC(=O)c1ccc(-c2nc3c(NCCc4c(Cl)cccc4Cl)ncnc3n2CCNC(C)=O)cc1 ZINC000105220219 KI Annotated Anodyne NCCCC[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(I)cc1)n2CCc1ccccc1F)C(N)=O ZINC000105221592 KI Annotated Anodyne CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](CCCCN)C(N)=O)ccc3n2CCc2ccccc2F)cc1 ZINC000105221596 KI Annotated Anodyne CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](CCCCN)C(N)=O)ccc3n2CCc2ccccc2F)c1 ZINC000105221612 KI Annotated Anodyne COc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCCCN)C(N)=O)ccc3n2Cc2cccc(Cl)c2)c(OC)c1 ZINC000105221898 KI Annotated Anodyne CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](CCCCN)C(N)=O)ccc3n2Cc2cccc(Cl)c2)c1 ZINC000105221902 KI Annotated Anodyne CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](CCCCN)C(N)=O)ccc3n2Cc2ccc(Cl)cc2)c1 ZINC000105222031 KI Annotated Anodyne C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(I)cc1)n2CCc1cccc(F)c1)C(N)=O ZINC000105222244 KI Annotated Anodyne COc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCc2cccc(F)c2)c(OC)c1 ZINC000105222371 KI Annotated Anodyne NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)nc(Nc1ccccc1Cl)n2CCN1CCOCC1 ZINC000105223329 KI Annotated Anodyne NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)nc(Nc1ccccc1Br)n2CCN1CCOCC1 ZINC000105223332 KI Annotated Anodyne NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)n2CCN1CCOCC1 ZINC000105223759 KI Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(Cl)c(Cl)c3Cl)cs2)CC1 ZINC000105225804 KI Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(Cl)c(Cl)c3Cl)cs2)CC1 ZINC000105225808 KI Annotated Anodyne COCCCc1nn(CC(F)(F)F)c2nc(O)c3c(c12)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C3 ZINC000105227963 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3)NC[C@@H]1CCCO1 ZINC000105228334 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3)NC[C@H]1CCCO1 ZINC000105228338 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3)NCc1ccccc1 ZINC000105228411 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1F)CC3)NCc1ccccc1 ZINC000105228417 KI Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3 ZINC000105228439 KI Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3 ZINC000105228441 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3)NCc1ccco1 ZINC000105228546 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1F)CC3)NCc1ccco1 ZINC000105228564 KI Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3 ZINC000105228610 KI Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3 ZINC000105228614 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc2ccccc2c1)CC3)NC[C@@H]1CCCO1 ZINC000105228739 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc2ccccc2c1)CC3)NC[C@H]1CCCO1 ZINC000105228743 KI Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc2ccccc2c1)CC3 ZINC000105228828 KI Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc2ccccc2c1)CC3 ZINC000105228832 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COc1ccc(Cl)cc1)CC3)NCc1ccco1 ZINC000105228910 KI Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)COc1ccc(Cl)cc1)CC3 ZINC000105228940 KI Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)COc1ccc(Cl)cc1)CC3 ZINC000105228944 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3)NC[C@@H]1CCCO1 ZINC000105229074 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3)NC[C@H]1CCCO1 ZINC000105229078 KI Annotated Anodyne CC[C@H](C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1)c1ccccc1 ZINC000105229110 KI Annotated Anodyne CC[C@@H](C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1)c1ccccc1 ZINC000105229114 KI Annotated Anodyne CC[C@H](C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1)c1ccccc1 ZINC000105229119 KI Annotated Anodyne CC[C@@H](C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1)c1ccccc1 ZINC000105229124 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1)CC3)NCc1ccccc1 ZINC000105229153 KI Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3 ZINC000105229191 KI Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3 ZINC000105229196 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1)CC3)NCc1ccco1 ZINC000105229300 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1F)CC3)NCc1ccccc1 ZINC000105229538 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1c(F)cccc1F)CC3)NCc1ccccc1 ZINC000105229548 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)CCc1ccccc1)CC3)NCc1ccccc1 ZINC000105229579 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1F)CC3)NCc1ccco1 ZINC000105229661 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1c(F)cccc1F)CC3)NCc1ccco1 ZINC000105229670 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1)CC3)NCc1ccco1 ZINC000105229679 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)CCc1ccccc1)CC3)NCc1ccco1 ZINC000105229692 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1cc(F)cc(F)c1)CC3)NCc1ccccc1 ZINC000105229855 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1F)CC3)NCc1ccccc1 ZINC000105229873 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cc(F)cc(F)c1)CC3)NCc1ccco1 ZINC000105229958 KI Annotated Anodyne CCOc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000105229969 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1F)CC3)NCc1ccco1 ZINC000105229973 KI Annotated Anodyne O=c1c(NCc2cccc(OC(F)(F)F)c2)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2 ZINC000105236297 KI Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000105236563 KI Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000105236697 KI Annotated Anodyne O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 ZINC000105236714 KI Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2 ZINC000105240535 KI Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](c1ccccc1)CN2 ZINC000105240539 KI Annotated Anodyne N#Cc1cnn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c12 ZINC000105462863 KI Annotated Mild N#Cc1cnn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c12 ZINC000105462867 KI Annotated Mild CCOP(=O)(C/C(O)=C1/C(=O)[C@@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000105474710 KI Annotated Mild CCOP(=O)(C/C(O)=C1/C(=O)[C@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000105474714 KI Annotated Mild COc1cc2[nH]c3c(c2cc1OC)CCN[C@]31CC[C@]2(C[C@H]3c4c(cc(OC)c(O)c42)CCN3C)C[C@@H]1OC ZINC000105481543 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CCN[C@]31CC[C@@]2(C[C@@H]1OC)C[C@@H]1c3c(cc(OC)c(O)c32)CCN1C ZINC000105481546 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12c1ccccc1N[C@H]2c1ccc(OC)c(OC)c1 ZINC000105483248 KI Annotated Anodyne CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000105494005 KI Annotated Reactive CCN1C2=NC(=O)N(C)C(=O)[C@]2(Cl)[C@H]([C@H](SC)S(=O)(=O)c2ccc(C)cc2)c2ccccc21 ZINC000105497703 KI Annotated Anodyne CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OC)[C@H]1NC(=O)N(CCCl)N=O ZINC000105497844 KI Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105520515 KI Annotated Mild CCCCCCCCCCCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000105522153 KI Annotated Mild CCCCCCCCCCCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000105522156 KI Annotated Mild CCCCCCCCCCCCCCCC[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000105522170 KI Annotated Mild CCCCCCCCCCCCCCCC[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000105522174 KI Annotated Mild CC(=O)/C=C/C=C(\C)C(=O)NC1=C(C)C(=O)c2c(c(O)c(C)c3c2/C(=C(C)/C=C(/C)OC(C)=O)OCO3)C1=O ZINC000105561276 KI Annotated Mild C/C1=C/[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@H](O)C1=O ZINC000105565604 KI Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000105565610 KI Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@]13CO3)C2(C)C ZINC000109387741 KI Annotated Mild CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2\C(=O)[C@@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1 ZINC000111460375 KI Annotated Mild CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000111888367 KI Annotated Mild in-vitro COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(Cc6cccnc6)CC5)ccc4c3c2)c1 ZINC000113194943 KI Annotated Anodyne NC(=O)c1cc(-c2ccc(OC3CCNCC3)c(Cl)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12 ZINC000113198200 KI Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCC(O)(C(C)C)CC1 ZINC000113476764 KI Annotated Anodyne CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(c1ccc(OC)cc1)C2)C(=O)NC1(C#N)CC1 ZINC000113631124 KI Annotated Mild Cc1ccc2c(=O)n(-c3ccc4cnn(C)c4c3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1 ZINC000113767551 KI Annotated Anodyne O=C1NC(=O)[C@@H]2[C@H]3C([C@](O)(c4ccccc4)c4ccccn4)=C[C@H](/C3=C(/c3ccccc3)c3ccccn3)[C@@H]12 ZINC000113830729 KI Annotated Anodyne C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O ZINC000113834104 KI Annotated Anodyne CCOCC1CCN(C(=O)c2cc3c(cc2C(F)(F)F)[nH]c(=O)c2cnn(C4CCOCC4)c23)CC1 ZINC000113902053 KI Annotated Anodyne C[C@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O ZINC000113902751 KI Annotated Anodyne COc1ccc(-c2nn3c(-c4cnc(N5CCN(C)CC5)c(C(F)(F)F)c4)cnc3s2)cc1OC ZINC000114041138 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2cccc3c2N(C)CC3)CCO1 ZINC000114097435 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc3c2N(C)CC3)CCO1 ZINC000114097437 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2cccc3c2CCN3)CCO1 ZINC000114098796 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc3c2CCN3)CCO1 ZINC000114098798 KI Annotated Anodyne CC(C)CN(Cc1cc(Br)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000114099613 KI Annotated Anodyne CC(C)CN(Cc1cc(Br)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000114099615 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2cccc3c2CCN3C)CCO1 ZINC000114100367 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc3c2CCN3C)CCO1 ZINC000114100368 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2cccc3c2OCC3)CCO1 ZINC000114100672 KI Annotated Anodyne CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc3c2OCC3)CCO1 ZINC000114100674 KI Annotated Anodyne C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3c(F)cccc3C(F)(F)F)n[nH]c2C1(C)C ZINC000114181044 KI Annotated Anodyne C[C@H]1CN(CC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(C(F)(F)F)cn3)n[nH]c2C1(C)C ZINC000114184417 KI Annotated Anodyne C[C@@H]1CCCN1c1cc(C(=O)Nc2cccc([C@@H](CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1 ZINC000114345959 KI Annotated Anodyne C[C@H]1CCCN1c1cc(C(=O)Nc2cccc([C@@H](CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1 ZINC000114345960 KI Annotated Anodyne CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCCC3)c2)c1 ZINC000114346239 KI Annotated Anodyne CN(C)C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCCC3)c2)c1 ZINC000114346241 KI Annotated Anodyne COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2F)c1 ZINC000114346789 KI Annotated Anodyne COCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2F)c1 ZINC000114346791 KI Annotated Anodyne NC(=O)c1cccc2c(N[C@@H](CCN3CCCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12 ZINC000114347676 KI Annotated Anodyne NC(=O)c1cccc2c(N[C@H](CCN3CCCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12 ZINC000114347680 KI Annotated Anodyne CCN(CC)[C@@H]1CCN(c2cc(C(=O)Nc3cccc([C@@H](CN(C)C)Nc4ncnc5c(C(N)=O)cccc45)c3)ccn2)C1 ZINC000114348324 KI Annotated Anodyne CCN(CC)[C@H]1CCN(c2cc(C(=O)Nc3cccc([C@@H](CN(C)C)Nc4ncnc5c(C(N)=O)cccc45)c3)ccn2)C1 ZINC000114348326 KI Annotated Anodyne CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)cc2F)c1 ZINC000114348705 KI Annotated Anodyne CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)cc2F)c1 ZINC000114348707 KI Annotated Anodyne CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(F)ccc2F)c1 ZINC000114349034 KI Annotated Anodyne CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(F)ccc2F)c1 ZINC000114349038 KI Annotated Anodyne COc1ccc(C(=O)Nc2cccc([C@@H](CCN3CCC3)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 ZINC000114350235 KI Annotated Anodyne COc1ccc(C(=O)Nc2cccc([C@H](CCN3CCC3)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 ZINC000114350236 KI Annotated Anodyne Cn1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)n1 ZINC000114361924 KI Annotated Anodyne O=C(O)[C@@H]1CCCN1C(=O)CNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O ZINC000114708679 KI Annotated Anodyne O=C(O)[C@H]1CCCN1C(=O)CNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O ZINC000114708681 KI Annotated Anodyne O=C(O)CN1C[C@H]2CN(c3nc4ccccc4n([C@@H]4C[C@@H]5CC[C@H](C4)N5C4CCCCCCC4)c3=O)C[C@H]2C1 ZINC000114709424 KI Annotated Anodyne O=C(O)CN1C[C@H]2CN(c3nc4ccccc4n([C@@H]4C[C@@H]5CC[C@H](C4)N5C4CCCCCCC4)c3=O)C[C@@H]2C1 ZINC000114709426 KI Annotated Anodyne O=C(O)CN1C[C@@H]2CN(c3nc4ccccc4n([C@@H]4C[C@@H]5CC[C@H](C4)N5C4CCCCCCC4)c3=O)C[C@H]2C1 ZINC000114709428 KI Annotated Anodyne NC1(C(=O)O)CCN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)CC1 ZINC000114710928 KI Annotated Anodyne O=C(O)[C@@H]1CCCN1C(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O ZINC000114711577 KI Annotated Anodyne O=C(O)[C@H]1CCCN1C(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O ZINC000114711579 KI Annotated Anodyne Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)cc12 ZINC000114712594 KI Annotated Anodyne Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3cccc(S(=O)(=O)N4CCC(O)CC4)c3)cc12 ZINC000114713561 KI Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(F)cc3)CCC1)N(c1ncc[nH]1)CC2 ZINC000114977054 KI Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(F)cc3)CCC1)N(c1ncc[nH]1)CC2 ZINC000114977057 KI Annotated Anodyne CC(C)NCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114978376 KI Annotated Anodyne CC(C)NCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114978378 KI Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3cccc(Cl)c3)CCC1)N(CCN)CC2 ZINC000114978601 KI Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3cccc(Cl)c3)CCC1)N(CCN)CC2 ZINC000114978606 KI Annotated Anodyne O=S(=O)(CCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)N1CCOCC1 ZINC000114978686 KI Annotated Anodyne O=S(=O)(CCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)N1CCOCC1 ZINC000114978687 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980012 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980014 KI Annotated Anodyne CCCS(=O)(=O)N(CCN)CCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980049 KI Annotated Anodyne CCCS(=O)(=O)N(CCN)CCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980051 KI Annotated Anodyne Cc1oncc1S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980070 KI Annotated Anodyne Cc1oncc1S(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980072 KI Annotated Anodyne COc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000114980179 KI Annotated Anodyne COc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000114980181 KI Annotated Anodyne Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)s1 ZINC000114980225 KI Annotated Anodyne Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)s1 ZINC000114980227 KI Annotated Anodyne CN1CCOc2cc(S(=O)(=O)NCCOc3ccc4c(c3)[C@@H](C3(c5ccc(Cl)cc5)CCC3)NCC4)cnc21 ZINC000114980479 KI Annotated Anodyne CN1CCOc2cc(S(=O)(=O)NCCOc3ccc4c(c3)[C@H](C3(c5ccc(Cl)cc5)CCC3)NCC4)cnc21 ZINC000114980482 KI Annotated Anodyne CC(=O)Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)s1 ZINC000114982236 KI Annotated Anodyne CC(=O)Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)s1 ZINC000114982239 KI Annotated Anodyne CCCS(=O)(=O)NCCN(CCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)S(=O)(=O)CCC ZINC000114984743 KI Annotated Anodyne CCCS(=O)(=O)NCCN(CCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)S(=O)(=O)CCC ZINC000114984745 KI Annotated Anodyne COc1ccc(F)cc1[C@@H](C)NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1 ZINC000011616786 KI Annotated Anodyne in-man CN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)CN2Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000011785239 KI Annotated Anodyne Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 ZINC000115156651 KI Annotated Anodyne Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 ZINC000115157161 KI Annotated Anodyne Cc1c(NC(=O)c2cnc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 ZINC000115158722 KI Annotated Anodyne COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3nc(CN4CCN(C)CC4)c[nH]3)c3nccnc23)c1Cl ZINC000115295036 KI Annotated Anodyne CCC(CC)Oc1nn2c(N)n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2cc1C1CC1 ZINC000115442799 KI Annotated Mild COC[C@@H](C)N[C@@H]1CC[C@@H](Nc2cc(-c3cccc(NCC4(CO)CCOCC4)n3)c(Cl)cn2)CC1 ZINC000115456978 KI Annotated Anodyne COCCC(=O)Oc1cc(O)c(-c2nnc(OC(=O)CCOC)n2-c2ccc3c(ccn3C)c2)cc1C(C)C ZINC000115808948 KI Annotated Anodyne CN1CCc2cc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)ccc2C1 ZINC000116055152 KI Annotated Anodyne C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccc2c(c1)OCCO2 ZINC000116227401 KI Annotated Anodyne Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N(C)C[C@@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000116236117 KI Annotated Anodyne Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N(C)C[C@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000116236120 KI Annotated Anodyne Cc1cc(C(=O)N(C)C(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000116815478 KI Annotated Anodyne Cc1cc(C(=O)NCC(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000116816239 KI Annotated Anodyne CC[C@@H](C)NC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 ZINC000116816420 KI Annotated Anodyne CC[C@H](C)NC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 ZINC000116816421 KI Annotated Anodyne Brc1c(Br)c(Br)c2[nH]c(N3CCOCC3)nc2c1Br ZINC000117019966 KI Annotated Anodyne C[C@H](N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nnn[nH]1)C(=O)OC(C)(C)C ZINC000117047366 KI Annotated Anodyne CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(C5CC5)ccc4Cl)sc3c2)CC1 ZINC000117116049 KI Annotated Anodyne CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccc5)ccc4Cl)sc3c2)CC1 ZINC000117117853 KI Annotated Anodyne Brc1c(Br)c(Br)c2[nH]c(N3CCNCC3)nc2c1Br ZINC000117194458 KI Annotated Anodyne Brc1c(Br)c(Br)c2[nH]c(NCCN3CCOCC3)nc2c1Br ZINC000117208238 KI Annotated Anodyne CN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1 ZINC000117209228 KI Annotated Anodyne O=S(=O)(CCN1CCCCC1)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117333364 KI Annotated Anodyne O=S(=O)(CCN1CCCCC1)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117333368 KI Annotated Anodyne Cc1nn(C)cc1S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117342051 KI Annotated Anodyne Cc1nn(C)cc1S(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117342054 KI Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)N(C(=N)NC#N)CC2 ZINC000117345785 KI Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)N(C(=N)NC#N)CC2 ZINC000117345790 KI Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(N2CCOCC2)nc1 ZINC000117349013 KI Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(N2CCOCC2)nc1 ZINC000117349016 KI Annotated Anodyne Cc1nc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1C ZINC000117355047 KI Annotated Anodyne Cc1nc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1C ZINC000117355053 KI Annotated Anodyne CCCNCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117360877 KI Annotated Anodyne CCCNCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117360879 KI Annotated Anodyne Cc1nc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)cs1 ZINC000117878535 KI Annotated Anodyne Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCOCC6)ccn45)cccc32)n1 ZINC000117878537 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCCNCC5)ccn34)c12 ZINC000117879222 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@H]5CCN(C)C5)ccn34)c12 ZINC000117880207 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@@H]5CCN(C)C5)ccn34)c12 ZINC000117880215 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CCN5CC(OC)C5)ccn34)c12 ZINC000117880336 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCC(O)CC5)ccn34)c12 ZINC000117881163 KI Annotated Anodyne CCc1nn(Cc2cccc(O[C@@H]3CCNC[C@H]3F)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 ZINC000117881533 KI Annotated Anodyne Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1 ZINC000117881818 KI Annotated Anodyne CCn1ccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C(C)C)CC6)ccn45)cccc32)n1 ZINC000117883115 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CCN5CCN(C)CC5)ccn34)c12 ZINC000117883430 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CC[C@@H](OC)C5)ccn34)c12 ZINC000117883661 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CC[C@H](OC)C5)ccn34)c12 ZINC000117883665 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CCCN5CCN(C)CC5)ccn34)c12 ZINC000117885375 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CCN5CC(F)C5)ccn34)c12 ZINC000117885797 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-c5cnc6n5CCNC6)ccn34)c12 ZINC000117888961 KI Annotated Anodyne CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCCC5)ccn34)c12 ZINC000117891541 KI Annotated Anodyne CN1CCN(CCOc2ccn3c(C(=O)Nc4cccc5c4c(C4CC4)nn5Cc4ccc(F)cn4)cnc3c2)CC1 ZINC000117891927 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(CC)CC5)ccn34)c12 ZINC000117892264 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCC(F)(F)CN)ccn34)c12 ZINC000117893837 KI Annotated Anodyne Cn1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCCC6)ccn45)cccc32)c1=O ZINC000117893846 KI Annotated Anodyne Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CC[N+](C)([O-])CC6)ccn45)cccc32)n1 ZINC000117894857 KI Annotated Bother COCCOc1ccn2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3ccc(C)nc3)cnc2c1 ZINC000117895324 KI Annotated Anodyne CC(C)n1ccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1 ZINC000117895820 KI Annotated Anodyne Cc1ccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)cn1 ZINC000117895974 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5C[C@@H]6CC[C@@H](C5)N6C)ccn34)c12 ZINC000117896273 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5C[C@@H]6CC[C@H](C5)N6C)ccn34)c12 ZINC000117896276 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5C[C@H]6CC[C@H](C5)N6C)ccn34)c12 ZINC000117896280 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCN(CC)CC5)ccn34)c12 ZINC000117899743 KI Annotated Anodyne Cc1c(N2CCCC2=O)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21 ZINC000118092887 KI Annotated Anodyne Cc1c(N2CCCC2=O)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21 ZINC000118097159 KI Annotated Anodyne CCS(=O)(=O)Nc1ccc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cccc(F)c4)nc23)cc1 ZINC000118400344 KI Annotated Anodyne COC(=O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 ZINC000118529677 KI Annotated Anodyne CC(C)N1[C@H]2CC[C@@H]1CC(=O)N(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2 ZINC000118582885 KI Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)C5(C)O)cn3)nc2n1C1CCCCCC1 ZINC000118586897 KI Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)C[C@@H]4CC[C@H](C5)N4)cn3)nc2n1C1CCCC1 ZINC000118589670 KI Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CN(Cc6ccccc6)C[C@H](C4)O5)cn3)nc2n1C1CCCC1 ZINC000118589987 KI Annotated Anodyne CN1C[C@H]2CN(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C6CCCCCC6)c5n4)nc3)C(=O)C[C@H]2C1 ZINC000118590218 KI Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H](C4)N(CC(F)(F)F)C5)cn3)nc2n1C1CCCC1 ZINC000118592437 KI Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1-c1cccc(C(C)(C)C)c1 ZINC000118592620 KI Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1-c1ccc(C(C)(C)C)cc1 ZINC000118592979 KI Annotated Anodyne CN1CCC[C@]2(CC1)CN(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C(=O)O2 ZINC000118593957 KI Annotated Anodyne CN1CCC[C@@]2(CC1)CN(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C(=O)O2 ZINC000118593959 KI Annotated Anodyne Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CC(C)(C)O)c12 ZINC000118738678 KI Annotated Anodyne Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CC(C)(C)O)c12 ZINC000118738681 KI Annotated Anodyne COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C#N)c1 ZINC000118886107 KI Annotated Anodyne Cc1cn2cc(CC(=O)N3CCC4(CC3)CN([C@@H]3CCc5cc(-c6ccc(C(N)=O)nc6)ccc53)C4)nc2s1 ZINC000118910293 KI Annotated Anodyne COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)[C@@H](O)[C@@]2(C)[C@H]3C[C@H]3O[C@@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 ZINC000118913815 KI Annotated Anodyne in-vitro COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)[C@@H](O)[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 ZINC000118913816 KI Annotated Anodyne in-vitro COC(=O)CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)[C@@H](O)[C@@]4(C)[C@@H](C[C@H]5O[C@@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 ZINC000118913817 KI Annotated Anodyne in-vitro COC(=O)CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)[C@@H](O)[C@@]4(C)[C@@H](C[C@@H]5O[C@@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 ZINC000118913818 KI Annotated Anodyne in-vitro COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)[C@@H](O)[C@@]2(C)[C@H]3C[C@H]3O[C@@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 ZINC000118919926 KI Annotated Anodyne COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)[C@@H](O)[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 ZINC000118919927 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(COC(C)=O)[C@H]4CC[C@@]32C)OC1=O ZINC000118921438 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(COC(C)=O)[C@H]4CC[C@@]32C)OC1=O ZINC000118921439 KI Annotated Mild CC(C)C(=O)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937189 KI Annotated Anodyne in-man endogenous CC(C)C(=O)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937190 KI Annotated Anodyne in-man endogenous CC(C)C(=O)C[C@@H](O)[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937191 KI Annotated Anodyne in-man endogenous CC(C)C(=O)C[C@H](O)[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937192 KI Annotated Anodyne in-man endogenous CCCCO[C@@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@](O)([C@@](C)(O)[C@@H]4CC(C)=C(C)C(=O)O4)CC[C@@]3(O)[C@@H]1C[C@@H]2OC(C)=O ZINC000118937507 KI Annotated Mild in-man endogenous CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@](O)([C@@](C)(O)[C@@H]4CC(C)=C(C)C(=O)O4)CC[C@@]3(O)[C@@H]1C[C@@H]2OC(C)=O ZINC000118937508 KI Annotated Mild in-man endogenous CCCCO[C@@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)(CC[C@]3(O)[C@@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@@H]1C[C@@H]2OC(C)=O ZINC000118937509 KI Annotated Mild in-man endogenous CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)(CC[C@]3(O)[C@@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@@H]1C[C@@H]2OC(C)=O ZINC000118937510 KI Annotated Mild in-man endogenous CC(C)C(=O)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275715 KI Annotated Anodyne in-man CC(C)C(=O)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275824 KI Annotated Anodyne in-man CC(C)C(=O)C[C@H](O)[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275943 KI Annotated Anodyne in-man CC(C)C(=O)C[C@@H](O)[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119276053 KI Annotated Anodyne in-man CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@]12C)OO3 ZINC000119286216 KI Annotated Reactive in-man CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@]12C)OO3 ZINC000119286362 KI Annotated Reactive in-man CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@]12C)OO3 ZINC000119286476 KI Annotated Reactive in-man CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@]12C)OO3 ZINC000119286552 KI Annotated Reactive in-man CCCCO[C@@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)(CC[C@]3(O)[C@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@@H]1C[C@@H]2OC(C)=O ZINC000119317464 KI Annotated Mild in-man CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)(CC[C@]3(O)[C@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@@H]1C[C@@H]2OC(C)=O ZINC000119317586 KI Annotated Mild in-man CCCCO[C@@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)(CC[C@]3(O)[C@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@@H]1C[C@H]2OC(C)=O ZINC000119317746 KI Annotated Mild in-man CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)(CC[C@]3(O)[C@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@@H]1C[C@H]2OC(C)=O ZINC000119317836 KI Annotated Mild in-man CC(=O)O[C@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119318791 KI Annotated Mild in-man CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119318888 KI Annotated Mild in-man CC(=O)O[C@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119318993 KI Annotated Mild in-man CC(=O)O[C@H]1C=C([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119319107 KI Annotated Mild in-man CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC[C@]12C)OO3 ZINC000119379056 KI Annotated Reactive in-man CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC[C@]12C)OO3 ZINC000119379198 KI Annotated Reactive in-man CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC[C@]12C)OO3 ZINC000119379331 KI Annotated Reactive in-man CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC[C@]12C)OO3 ZINC000119379461 KI Annotated Reactive in-man CC(=O)O[C@@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119395834 KI Annotated Mild in-man CC(=O)O[C@@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119395940 KI Annotated Mild in-man CC(=O)O[C@@H]1C=C([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119396079 KI Annotated Mild in-man CC(=O)O[C@@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000119396198 KI Annotated Mild in-man COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2 ZINC000012023579 KI Annotated Anodyne CCO[C@@H](Cc1cc(Br)c(OCCN2C(=O)COc3ccsc32)c(Br)c1)C(=O)O ZINC000012358227 KI Annotated Anodyne CCO[C@H](Cc1cc(Br)c(OCCN2C(=O)COc3ccsc32)c(Br)c1)C(=O)O ZINC000012358228 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C ZINC000012477058 KI Annotated Anodyne COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12 ZINC000012480480 KI Annotated Anodyne CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO ZINC000012482463 KI Annotated Anodyne Nc1c(Cl)cc(-c2csc(N[C@@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1Cl ZINC000012489796 KI Annotated Anodyne Nc1c(Cl)cc(-c2csc(N[C@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1Cl ZINC000012489802 KI Annotated Anodyne OCCOCCn1c([C@@H](CO)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21 ZINC000012489901 KI Annotated Anodyne OCCOCCn1c([C@H](CO)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21 ZINC000012489907 KI Annotated Anodyne OCCOCCn1c([C@@H](CO)Nc2nc(-c3ccccc3Br)cs2)nc2ccccc21 ZINC000012489926 KI Annotated Anodyne OCCOCCn1c([C@H](CO)Nc2nc(-c3ccccc3Br)cs2)nc2ccccc21 ZINC000012489931 KI Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3cccc(Br)c3)C(=O)[C@@]21CC ZINC000012726473 KI Annotated Anodyne C[C@@H](Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 ZINC000012727027 KI Annotated Anodyne C[C@H](Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 ZINC000012727029 KI Annotated Anodyne C[C@@H](Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2cccnc2)=NO1 ZINC000012727031 KI Annotated Anodyne C[C@H](Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2cccnc2)=NO1 ZINC000012727035 KI Annotated Anodyne O=C(O)COc1ccccc1/C=N\NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 ZINC000012732553 KI Annotated Reactive O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013118564 KI Annotated Anodyne O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000013118622 KI Annotated Anodyne COC1=C/C(=C/NN2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)C=C(Br)C1=O ZINC000013122045 KI Annotated Mild COC1=C/C(=C/NN2C(=O)c3ccccc3N[C@]2(C)c2cccc([N+](=O)[O-])c2)C=C(Br)C1=O ZINC000013122046 KI Annotated Mild O=C1N[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)[C@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000013132574 KI Annotated Anodyne COC(=O)c1c(NC(=O)[C@@H]2S/C(=N\CC(C)C)C(C(=O)N[C@@H]3CCCC[C@@H]3C)=C2N)sc2c1CCC2 ZINC000013144162 KI Annotated Mild CCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC ZINC000013151635 KI Annotated Anodyne aggregator COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 ZINC000013153161 KI Annotated Anodyne O=C(NCCc1ccccn1)c1ccc2cc(C(=O)N3C[C@@H](CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1 ZINC000013285227 KI Annotated Reactive Cc1cc(O)c2c(c1)C(=O)c1ccc([C@@H]3c4cccc(O)c4C(=O)c4c(O)cc(C)c(O)c43)c(O)c1C2=O ZINC000013303663 KI Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000013373691 KI Annotated Clean Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(co1)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@H]2C(C)C ZINC000013378389 KI Annotated Anodyne in-vitro CO[C@]12C=C3C(=O)c4c(O)cc5oc(C(C)(C)O)cc5c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O ZINC000013383082 KI Annotated Mild CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCc3c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c3C[C@H]21 ZINC000013430315 KI Annotated Anodyne CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1C(=O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000013432892 KI Annotated Anodyne in-vitro CC(C)c1ccc(S(=O)(=O)NC(=O)[C@@H](c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1 ZINC000013436343 KI Annotated Anodyne CC(C)c1ccc(S(=O)(=O)NC(=O)[C@H](c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1 ZINC000013436347 KI Annotated Anodyne O=C(O)C[C@H]1c2ccccc2C(=O)N(CC(=O)NCCCCNc2nc3ccccc3[nH]2)c2ccccc21 ZINC000013437681 KI Annotated Anodyne O=C(O)C[C@@H]1c2ccccc2C(=O)N(CC(=O)NCCCCNc2nc3ccccc3[nH]2)c2ccccc21 ZINC000013437686 KI Annotated Anodyne N#Cc1ccccc1-c1ccc(CN2CCCC[C@H](NC(=O)c3ccc(OP(=O)(O)O)cc3)C2=O)cc1 ZINC000013441006 KI Annotated Mild Cc1ncc(CN2CCN(C(=O)OCc3ccccc3OC(F)(F)F)CC2)n1Cc1ccc(C#N)cc1 ZINC000013444558 KI Annotated Mild CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(Cl)cc4F)c32)[nH]1 ZINC000013445466 KI Annotated Anodyne O=C(NS(=O)(=O)c1ccc(-c2cc(Cl)c3ccc(Cl)cc3n2)cc1)c1ccc(C(=O)O)nc1 ZINC000013450959 KI Annotated Anodyne CNC(=O)COc1cc([C@@H](C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CC(=O)NC)C1)C(C)(C)O2 ZINC000013455652 KI Annotated Anodyne CNC(=O)COc1cc([C@H](C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CC(=O)NC)C1)C(C)(C)O2 ZINC000013455656 KI Annotated Anodyne CCC(=O)N1C[C@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O ZINC000013478851 KI Annotated Anodyne CCC(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O ZINC000013478853 KI Annotated Anodyne CCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1 ZINC000013478904 KI Annotated Anodyne CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1 ZINC000013478906 KI Annotated Anodyne CS(=O)(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013488007 KI Annotated Anodyne O=C(Nc1ccccc1)N1CCN(c2ccc(N(Cc3c[nH]cn3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000013489395 KI Annotated Anodyne CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(=O)Nc1ccccc1 ZINC000013489674 KI Annotated Anodyne O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccoc1)Nc1ccccc1 ZINC000013489682 KI Annotated Anodyne O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccn1)Nc1ccccc1 ZINC000013489684 KI Annotated Anodyne CN(CCCc1ccc(Cl)cc1Cl)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 ZINC000013492573 KI Annotated Anodyne COC(=O)[C@@H]1C[C@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000013493838 KI Annotated Anodyne COC(=O)[C@H]1C[C@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000013493839 KI Annotated Anodyne COC(=O)[C@@H]1C[C@@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000013493840 KI Annotated Anodyne COC(=O)[C@H]1C[C@@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000013493841 KI Annotated Anodyne Cc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCOCC1 ZINC000013494041 KI Annotated Anodyne C=CCn1c(O)c(/N=N\C(S)=N\c2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000013520651 KI Annotated Mild O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1 ZINC000013520749 KI Annotated Bother Cc1ccc(C[C@@H](CN/C(S)=N/Cc2cccc(NS(C)(=O)=O)c2)COC(=O)C(C)(C)C)cc1C ZINC000013523893 KI Annotated Mild Cc1ccc(C[C@H](CN/C(S)=N/Cc2cccc(NS(C)(=O)=O)c2)COC(=O)C(C)(C)C)cc1C ZINC000013523896 KI Annotated Mild O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(F)cc2)c(S)cc1Cl ZINC000013533054 KI Annotated Anodyne COC(=O)C1CCN(CCc2cccc3c2[nH]c2c4ccc5ccn(C)c5c4c4c(c32)C(=O)NC4=O)CC1 ZINC000013535113 KI Annotated Bother Nc1ncnc2nc(-c3ccc(N4CCC5(CC4)COCO5)nc3)cc(-c3cccc(Br)c3)c12 ZINC000013538447 KI Annotated Anodyne O=C(CCC1CCCCC1)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1 ZINC000013545597 KI Annotated Anodyne Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br ZINC000013545604 KI Annotated Anodyne COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCCCOCC(C)C)c2=O)c1 ZINC000013553281 KI Annotated Anodyne COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCCCOCC(C)C)c2=O)c1 ZINC000013553282 KI Annotated Anodyne C[C@H](O)[C@H](CN1[C@H]2CC[C@@H]1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1 ZINC000013553783 KI Annotated Anodyne CN(C)CCc1c(C(=O)NCc2cccc3ccccc23)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 ZINC000013557193 KI Annotated Anodyne COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F ZINC000013559590 KI Annotated Anodyne COc1ccc([C@@H]2CC(=O)C(/C=N/CCN3CCN(/C(S)=N/c4ccccc4)CC3)=C(O)C2)cc1OC ZINC000013572153 KI Annotated Mild CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CN)cc3)[nH]c(=O)c12 ZINC000013585214 KI Annotated Anodyne C[C@@H](O)CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 ZINC000013585898 KI Annotated Anodyne C[C@H](O)CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 ZINC000013585900 KI Annotated Anodyne COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(Cc2cncn2Cc2ccccc2)CC1 ZINC000013586735 KI Annotated Anodyne CNC(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1 ZINC000013587511 KI Annotated Bother CNC(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1 ZINC000013587512 KI Annotated Bother CN(C)C(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1 ZINC000013587513 KI Annotated Bother CN(C)C(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1 ZINC000013587514 KI Annotated Bother Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)C(C)C)cc1 ZINC000013587701 KI Annotated Anodyne CCOC(=O)[C@@H]1CCc2c(sc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c2C#N)C1 ZINC000013588575 KI Annotated Mild CCOC(=O)[C@H]1CCc2c(sc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c2C#N)C1 ZINC000013588576 KI Annotated Mild NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O ZINC000013600009 KI Annotated Anodyne NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O ZINC000013600013 KI Annotated Anodyne Oc1c(I)cc(/C=N/Oc2cc(F)cc(F)c2)cc1I ZINC000013611125 KI Annotated Mild O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 ZINC000013634639 KI Annotated Anodyne O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 ZINC000013634707 KI Annotated Anodyne O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1 ZINC000013656983 KI Annotated Anodyne O=C(N[C@H]1C[P@@](=O)(Oc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O)C(Cl)(Cl)Cl ZINC000013659979 KI Annotated Anodyne O=C(N[C@H]1C[P@](=O)(Oc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O)C(Cl)(Cl)Cl ZINC000013659982 KI Annotated Anodyne O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 ZINC000013660486 KI Annotated Anodyne O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 ZINC000013660488 KI Annotated Anodyne COc1ccc([C@H]2C=C3CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2OC(=O)c2cccs2)cc1 ZINC000013661129 KI Annotated Anodyne Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1C#N ZINC000013679755 KI Annotated Mild Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cccc(C#N)c1 ZINC000013679758 KI Annotated Mild Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccc(C#N)cc1 ZINC000013679761 KI Annotated Mild COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc2cccc(Cl)c2)c(C)c1C ZINC000013681956 KI Annotated Anodyne COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCCO ZINC000013687601 KI Annotated Mild COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCCO ZINC000013687605 KI Annotated Mild COCCN1C=C2C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC ZINC000013687610 KI Annotated Mild COCCN1C=C2C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC ZINC000013687616 KI Annotated Mild Cc1cc(C(C)(C)C)c(O/C(O)=N/S(=O)(=O)N(CCCN(C)C)CCCN(C)C)c(C(C)(C)C)c1 ZINC000013747493 KI Annotated Mild Cn1cnc(S(=O)(=O)Nc2cccc([C@H](c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1 ZINC000013756559 KI Annotated Anodyne CCCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758757 KI Annotated Anodyne CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758761 KI Annotated Anodyne CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)C(C)C)ccc3[nH]2)CC1 ZINC000013758774 KI Annotated Anodyne CC(=O)N1CCN(c2nc(CO[C@@H]3c4cc(C(C)(C)C)ccc4S[C@@H]3Cn3ccnc3)ns2)CC1 ZINC000013775752 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OC[C@@H]2CN3[C@@H](CC[C@H](C)[C@H]3c3ccc(Br)cc3)C(=O)O2)cc1 ZINC000013782964 KI Annotated Mild Cc1ccc(S(=O)(=O)OC[C@@H]2CN3[C@H](c4ccc(Br)cc4)[C@H](C)CC[C@@H]3C(=O)O2)cc1 ZINC000013782965 KI Annotated Mild Cc1ccc(S(=O)(=O)OC[C@@H]2CN3[C@H](c4ccc(Br)cc4)[C@@H](C)CC[C@@H]3C(=O)O2)cc1 ZINC000013782966 KI Annotated Mild Cc1cc(C)c(NC(=O)[C@H](CC(=O)O)NC(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)c(C)c1 ZINC000013803653 KI Annotated Anodyne CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1Cl ZINC000013813379 KI Annotated Anodyne CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1cccc(Cl)c1 ZINC000013813384 KI Annotated Anodyne CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 ZINC000013815550 KI Annotated Mild CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 ZINC000013815553 KI Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccccc1 ZINC000013816669 KI Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccccc1 ZINC000013816672 KI Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1c1cccc(C#N)c1 ZINC000013816758 KI Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1c1cccc(C#N)c1 ZINC000013816762 KI Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(OC)cc1 ZINC000013816801 KI Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(OC)cc1 ZINC000013816805 KI Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccc(OC)cc1 ZINC000013816815 KI Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccc(OC)cc1 ZINC000013816819 KI Annotated Mild O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(C1CCCCC1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000013821979 KI Annotated Bother COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(O)cc1 ZINC000013863108 KI Annotated Anodyne COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1cccc(N)c1 ZINC000013863110 KI Annotated Anodyne N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1 ZINC000013863786 KI Annotated Mild NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013878946 KI Annotated Bother NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013878947 KI Annotated Bother COc1ccc([C@]2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000013911062 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H]4C[C@]56[C@H]3C[C@@H]3O[C@]7(C[C@H](C)C(C)(C)O7)[C@](C)(O[C@H]5O4)[C@@H]36)[C@@]2(C)C[C@H]1O ZINC000135621702 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)CC2=CC[C@H]3[C@@H]4C[C@H]5[C@H]([C@H](C)[C@H](O)C[C@H]6COC(=O)[C@]56C)[C@@]4(C)CC[C@@H]3[C@]21C ZINC000135626558 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H]2C[C@]45[C@H]3C[C@@H]3O[C@]6(C[C@H](C)C(C)(C)O6)[C@](C)(O[C@H]4O2)[C@@H]35)C[C@@H]1O ZINC000135630661 KI Annotated Anodyne CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000135669933 KI Annotated Mild C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000135670960 KI Annotated Anodyne C=C1/C=C(\C)[C@@](C)(O)C[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@@H](C)C[C@@H](C)OC(=O)/C(C)=C/CC/C=C/[C@H]2O[C@@H]2C[C@@H](C)C1 ZINC000135743588 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@@H]2C)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@]2(O)[C@@H]1OC(=O)c1ccccc1 ZINC000135797806 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000135800889 KI Annotated Mild O=C1C[C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)[C@@H]3[C@H]([C@@H]2O1)[C@@H]1C=C2O[C@@H](c4ccccc4)CC(=O)[C@@]23[C@H]2CC(=O)O[C@@H]12 ZINC000135833847 KI Annotated Mild CC(=O)c1nncc2c1C(=O)C1=C(OC(C)(C)[C@H](Cl)C1)[C@]2(O)C[C@H]1C(C)(C)[C@@H](Cl)CC[C@]1(C)O ZINC000135903828 KI Annotated Reactive CC(C)=CCc1cccc2c1Nc1c(C(=O)O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cccc1N2CC=C(C)C ZINC000135981346 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000135992105 KI Annotated Mild CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000136042483 KI Annotated Mild in-vitro C=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](CO)OC(=O)/C(C)=C/CCCC[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000136089708 KI Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000136123279 KI Annotated Mild CO[C@H]1C[C@@H](C)CCc2nc(co2)/C(C)=C/[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H](/C=C(\C)C/C=C\C[C@](C)(O)C(=O)O)[C@@H]1O ZINC000136238124 KI Annotated Anodyne C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)[C@H]1O ZINC000136243135 KI Annotated Anodyne C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C=O)c5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@H]13 ZINC000136282012 KI Annotated Anodyne COc1cc(-c2nnc(SCC(=O)NN/C=C3\C=Nc4ccccc43)n2-c2ccccc2)cc(OC)c1OC ZINC000136297759 KI Annotated Reactive CO[C@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C[C@@H](OC)CC(=O)[C@]6(C)[C@H]4CC[C@@]132 ZINC000136381232 KI Annotated Anodyne CO[C@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(OC)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]132 ZINC000136381287 KI Annotated Mild CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N/C=C\c1ccc(O)c(Cl)c1 ZINC000136413940 KI Annotated Mild CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000136481642 KI Annotated Mild CO[C@@]12C[C@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]31C ZINC000136519776 KI Annotated Anodyne C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2C[C@]3(O)c4ccccc4N(C(C)(C)C=C)[C@@H]3N2C1=O ZINC000136530833 KI Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)OC(C)C)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1OC(C)=O ZINC000136587905 KI Annotated Mild CC(=O)O[C@H]1C[C@H]([C@]2(C)C=CC(=O)O2)[C@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@]4(C)[C@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]4CC[C@@]3(C)[C@]12C ZINC000136588243 KI Annotated Anodyne CC(C)=CCN1c2cc(C(=O)c3ccccc3)ccc2Nc2c(C(=O)O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cccc21 ZINC000136588662 KI Annotated Anodyne COC(=O)[C@@H]1C[C@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@H]1c1ccco1 ZINC000136618438 KI Annotated Anodyne C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC(=O)CCC)[C@]23C(=C[C@@H](O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000136632586 KI Annotated Mild C[C@@H]1CN(C(=O)[C@@H](Cc2c[nH]c3c(C(C)(C)C)cccc23)NC(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)C1CC1 ZINC000136729537 KI Annotated Anodyne in-vivo C[C@H]1CN(C(=O)[C@@H](Cc2c[nH]c3c(C(C)(C)C)cccc23)NC(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)C1CC1 ZINC000136729577 KI Annotated Anodyne in-vivo C[C@@H]1CN(C(=O)[C@H](Cc2c[nH]c3c(C(C)(C)C)cccc23)NC(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)C1CC1 ZINC000136729617 KI Annotated Anodyne in-vivo C[C@H]1CN(C(=O)[C@H](Cc2c[nH]c3c(C(C)(C)C)cccc23)NC(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)C1CC1 ZINC000136729663 KI Annotated Anodyne in-vivo C=CC(C)(C)N1c2ccccc2[C@@]2(O)C[C@H]3C(=O)N4C=CC(C)(C)c5[nH]c6ccccc6c5C[C@H]4C(=O)N3[C@@H]12 ZINC000136737119 KI Annotated Mild C=C[C@@](C)(CC[C@H]1C(=C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@@]21C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000136768486 KI Annotated Reactive O=C1C[C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)[C@@H]3[C@H]([C@@H]2O1)[C@@H]1C=C2O[C@H](c4ccccc4)CC(=O)[C@@]23[C@H]2CC(=O)O[C@@H]12 ZINC000136831001 KI Annotated Mild C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000136850717 KI Annotated Mild C=CC1=C(C)C2=CC3=NC(=C(C)/C3=C\O)C=c3[nH]c(c(CCC(=O)O)c3C)=CC3=NC(=CC1=N2)C(C)=C3CCC(=O)O ZINC000136880474 KI Annotated Anodyne in-vivo CC(=O)O[C@H](C)OC(=O)/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/C(=O)O[C@H](C)OC(C)=O)cc3)o2)cc1 ZINC000136991623 KI Annotated Mild CCC[C@]1(O)Cc2cc3c(c(O)c2C(=O)O1)-c1cc2c(c(O)c1CC3)C(=O)c1c(O)cc(O)cc1C2(C)C ZINC000137010865 KI Annotated Anodyne C=C1C[C@H](O)[C@H](O)[C@H]2C[C@H](OC(=O)/C=C\C[C@@H]3C=CC[C@@H](C[C@H](C)C1)O3)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O2 ZINC000137183455 KI Annotated Mild COc1ccc(-c2nnc(SCC(=O)NN/C=C3\C(=O)C=Cc4ccccc43)n2-c2ccc(OC)cc2)cc1 ZINC000137241304 KI Annotated Reactive O=C1C[C@@H]2C3=C(O[C@H](c4ccccc4)CC3=O)[C@@H]3[C@H]([C@@H]2O1)[C@@H]1C=C2O[C@H](c4ccccc4)CC(=O)[C@@]23[C@H]2CC(=O)O[C@@H]12 ZINC000137247265 KI Annotated Mild CC(C)=CCC/C(C)=C\CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000137282525 KI Annotated Mild CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000137282572 KI Annotated Mild CC(C)=CCC/C(C)=C\CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000137282630 KI Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000137286059 KI Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000137287032 KI Annotated Reactive C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@H](OC(=O)C(C)C)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000137300165 KI Annotated Anodyne COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N/O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000137303786 KI Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000137303848 KI Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000137303909 KI Annotated Mild C=C1/C=C(\C)[C@H](C)C[C@@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](CO)OC(=O)/C(C)=C/CCCC[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000137340728 KI Annotated Anodyne C[C@@H]1O[C@H]1/C=C\C(=O)Oc1c(OC(=O)/C=C\[C@@H]2O[C@H]2C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1 ZINC000137358932 KI Annotated Clean C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)[C@@H]2C1 ZINC000137362761 KI Annotated Mild C=C1/C=C(\C)[C@@](C)(O)C[C@@H](O)CC(=O)[C@@H](O)[C@H](O)[C@@H](C)C[C@@H](C)OC(=O)/C(C)=C/CC/C=C/[C@H]2O[C@@H]2C[C@@H](C)C1 ZINC000137390207 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000137483117 KI Annotated Anodyne O=C1C[C@@H]2C3=C(O[C@@H](c4ccccc4)CC3=O)[C@@H]3[C@H]([C@@H]2O1)[C@@H]1C=C2O[C@@H](c4ccccc4)CC(=O)[C@@]23[C@H]2CC(=O)O[C@@H]12 ZINC000137508941 KI Annotated Mild O=C1C[C@@H]2C3=C(O[C@H](c4ccccc4)CC3=O)[C@@H]3[C@H]([C@@H]2O1)[C@@H]1C=C2O[C@@H](c4ccccc4)CC(=O)[C@@]23[C@H]2CC(=O)O[C@@H]12 ZINC000137509229 KI Annotated Mild CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@@]52C[C@H](C)C(C)(C)O2)C1 ZINC000137547213 KI Annotated Anodyne Cc1c([C@@H](C(Cl)Cl)[C@H](O)[C@H]2C[C@@H](C)C(=O)O2)ccc2c1C(=O)[C@H]1[C@H]2C[C@H](Br)[C@@]23O[C@@H](CO[C@H]2O)C[C@]13C ZINC000137566129 KI Annotated Reactive C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O ZINC000137591468 KI Annotated Mild CO[C@@H](/C=C/c1ccccc1)[C@@H](C)[C@@H](OC)[C@@H](C)/C=C/C(C)=C/C(=O)N/C=C\C/C=C\C(=O)NCC(=O)O ZINC000137594942 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)[C@@H]2C[C@@H](O)[C@@]3(O)C[C@@H](O)CC(=O)[C@]3(C)[C@H]21 ZINC000137623753 KI Annotated Anodyne CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@]13C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]1C=C(C(C)C)[C@@]43C(=O)O)O[C@@H]2C ZINC000137715452 KI Annotated Mild CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@@]13C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]1C=C(C(C)C)[C@@]43C(=O)O)O[C@@H]2C ZINC000137715531 KI Annotated Mild CCCCCCC/C=C/C=C/C(=O)OC[C@]1(CO)[C@H]2CC[C@@]3(CO3)[C@@H]3[C@@H](OC(C)=O)OC=C(COC(C)=O)[C@@H]3[C@H]21 ZINC000137777034 KI Annotated Mild CC(C)[C@@]12C=C[C@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000137844213 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H]([C@H](O)C=C3C[C@@H](O)C[C@H](O)[C@@]32C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@]21C ZINC000137892030 KI Annotated Anodyne CC(=O)O[C@H]1CC[C@@]23Oc4c(c(O)cc5c4CN(CCCC[C@H](N)C(=O)O)C5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C ZINC000137926551 KI Annotated Anodyne C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000137979387 KI Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C\C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000138074339 KI Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C\CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000138074476 KI Annotated Mild C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@@]3(O)OC[C@]1(C)C(=C3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000138087566 KI Annotated Mild O=C1O[C@]2([C@H](O)c3ccccc3)[C@@H](c3ccccc3)C[C@H](O)[C@](O)(c3ccccc3)[C@]23O[C@]13Cc1ccccc1 ZINC000138118795 KI Annotated Anodyne C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)[C@@H]1O ZINC000138118920 KI Annotated Anodyne CCOC(=O)C1=C(CN2CCOCC2)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138136448 KI Annotated Anodyne CCOC(=O)C1=C(CN2CCOCC2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138136570 KI Annotated Anodyne CCOC(=O)C1=C(CN2CCN(C)CC2)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138136916 KI Annotated Anodyne CCOC(=O)C1=C(CN2CCN(C)CC2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138137004 KI Annotated Anodyne CCOC(=O)C1=C(CN2CCN(CC)CC2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138153127 KI Annotated Anodyne CCOC(=O)C1=C(CN2CCN(CC)CC2)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138153249 KI Annotated Anodyne C=C1C[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000138208662 KI Annotated Mild C=CCN1C[C@H](OC)[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)C1 ZINC000138247816 KI Annotated Mild COc1ccc(CC2C[C@@H]3CC[C@H](C2)N3C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138249926 KI Annotated Anodyne CC(C)[C@@H](C(=O)O[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CC[C@@]34O[C@@H](C(=O)C=C3[C@]12O)C(C)(C)O4)N(C)C ZINC000138251279 KI Annotated Mild COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138275609 KI Annotated Anodyne COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000138282697 KI Annotated Anodyne CC1(C)CC2=C3C=C[C@@H]4[C@@](C)(CCC(=O)O)[C@H]([C@@](C)(O)CO)CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@]2(C)[C@H](O)C1 ZINC000138291887 KI Annotated Anodyne C=C1CO[C@]2(O)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)[C@H](O)/C(C)=C/[C@H](CO)CCCCCC)[C@]13O[C@H]23 ZINC000138341746 KI Annotated Mild C=C(C=O)[C@@H]1C[C@]2(C)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)[C@H](O)/C(C)=C/[C@H](CO)CCCCCC)[C@]23O[C@@H]3C1=O ZINC000138346437 KI Annotated Reactive C=C1[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]5[C@@]3(O)C[C@@H]12 ZINC000138430268 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000138532134 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000138532624 KI Annotated Mild CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@@]3(C)[C@H](C)C(=O)CC[C@@H]3[C@@]12C ZINC000138708577 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000138708590 KI Annotated Mild C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)OC(=O)C[C@H]7OO[C@]5(CC[C@]34C)C[C@]76O)O2)OC1=O ZINC000138803675 KI Annotated Reactive C=C1[C@H](OC(C)=O)[C@@H](OCC(C)C)C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(C)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000138936693 KI Annotated Mild CC(C)[C@]1(O)CC[C@]2(C)C[C@](O)([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3OC(C)(C)[C@H](O)C(=O)[C@@H](O)[C@@]34C)CC[C@@H]21 ZINC000139023922 KI Annotated Anodyne C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@@H]13 ZINC000139052985 KI Annotated Mild C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@H]13 ZINC000139053094 KI Annotated Mild CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000139076111 KI Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCCCC3)nc2N)cc1I ZINC000139141269 KI Annotated Anodyne CCC(CC)NCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 ZINC000139141535 KI Annotated Anodyne CCOC[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1)C1CCCCC1 ZINC000139277732 KI Annotated Anodyne CC(C)=CCC[C@@H](C(=O)O)[C@H]1[C@@H](O)C[C@@]2(C=O)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)C[C@@H](O)[C@H](O)C4(C)C ZINC000139285898 KI Annotated Mild COc1ccc(N(C(=O)OC(C)(C)C)[C@@H]2C(C)=C[C@H]([S@](=O)c3ccc(C)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)cc1 ZINC000139312265 KI Annotated Anodyne Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2cccnc2s1 ZINC000139324489 KI Annotated Anodyne COC1=CC(=O)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5=O)c2C1=O)C[C@H](C)O[C@@H]3C ZINC000139337724 KI Annotated Mild C=C[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCC/C=C(/C=O)CCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C ZINC000139434052 KI Annotated Reactive NC1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)nn2)CC1 ZINC000139536173 KI Annotated Anodyne CN(CCN(CCCOc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2C)Cc1ccncc1)C(=O)c1ccccc1 ZINC000139536362 KI Annotated Anodyne C=C1/C=C(\C)[C@@](C)(O)C[C@@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@@H](C)C[C@@H](C)OC(=O)/C(C)=C/CC/C=C/[C@H]2O[C@@H]2C[C@@H](C)C1 ZINC000139540855 KI Annotated Mild O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CCC(O)CC5)n4)ccn23)c1 ZINC000139559455 KI Annotated Anodyne CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3)ccc21 ZINC000139580816 KI Annotated Anodyne O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(OC5CCNCC5)nn4)ccn23)c1 ZINC000139583726 KI Annotated Anodyne Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ncccc2s1 ZINC000139592004 KI Annotated Anodyne CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)S(=O)(=O)c3ccccc3)ccc21 ZINC000139601750 KI Annotated Anodyne O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(O[C@@H]5CCCNC5)nn4)ccn23)c1 ZINC000139620519 KI Annotated Anodyne O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(O[C@H]5CCCNC5)nn4)ccn23)c1 ZINC000139620655 KI Annotated Anodyne CCCCCCCCN1C(=O)c2cccc3c(NCCN4CCCNCCNCCCNCC4)ccc(c23)C1=O ZINC000139703621 KI Annotated Mild COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)/C=C/c2ccc(O)cc2)ccc1O ZINC000139712703 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2C(C)=C(C)[C@@H](O)[C@@H]3/C=C/C[C@H](C)/C=C/1C ZINC000139728582 KI Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](OC(C)=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000139728702 KI Annotated Mild COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCCC3)nc2N)cc1I ZINC000139751817 KI Annotated Anodyne CC(=O)O[C@@H]1/C(C)=C\[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)/C=C/[C@H]1C ZINC000139760750 KI Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3CCCCC3)nc2N)cc1I ZINC000139800501 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000139928041 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000139928182 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000139928345 KI Annotated Anodyne CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4)n[nH]c3=O)cc2C1 ZINC000139938674 KI Annotated Anodyne COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(C)=O)ccc12 ZINC000014096224 KI Annotated Anodyne O=C(O)C[C@@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2 ZINC000014191370 KI Annotated Anodyne O=[N+]([O-])c1ccc(S(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)cc1 ZINC000014191490 KI Annotated Reactive O=C(NS(=O)(=O)c1ccc(Cl)s1)c1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)cc4)ccc3c2=O)cc1 ZINC000014209964 KI Annotated Anodyne investigational CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)C(=O)c2c(cc(C)c4c(=O)cc([C@@]5(C)O[C@@H]5C)oc24)C3=O)C[C@@]1(C)N(C)C ZINC000014254859 KI Annotated Clean in-vitro COC(=O)c1[nH]c2c(c1C(=O)OC)[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000014286055 KI Annotated Mild COCC[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCN(C(N)=O)CC1 ZINC000014299657 KI Annotated Anodyne CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C3=CC(=O)CC(C)(C)C3)C2)cc1 ZINC000014300056 KI Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@@H](/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000014300109 KI Annotated Mild O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1 ZINC000014300317 KI Annotated Anodyne CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1 ZINC000014300326 KI Annotated Mild CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@H]2CCOC2=O)O1 ZINC000014300327 KI Annotated Mild NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000014300351 KI Annotated Anodyne COc1cc(/C=C(\COC(C)=O)c2cc(OC)c(OC(C)=O)cc2/C=C/COC(C)=O)ccc1OC(C)=O ZINC000014438018 KI Annotated Anodyne CCCCC[C@H](O)C[C@H]1CC(=O)N(CCCCN2CCCN(C)[C@@H](c3ccccc3)CC2=O)CCCN1C ZINC000014441423 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1OC(=O)/C=C/c1ccccc1 ZINC000140080850 KI Annotated Anodyne C=CC1=C(C)C2=CC3=NC(=C(C)/C3=C/O)C=c3[nH]c(c(CCC(=O)O)c3C)=CC3=NC(=CC1=N2)C(C)=C3CCC(=O)O ZINC000140173534 KI Annotated Anodyne in-vivo CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC ZINC000140262596 KI Annotated Mild CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)Cn1cnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1 ZINC000140323583 KI Annotated Anodyne CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)Cn1cnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1 ZINC000140323735 KI Annotated Anodyne CCC(=O)[C@H](C)C(OC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)c1oc(C)c(C)c(=O)c1C)[C@@H](C)C(=O)CC ZINC000140342077 KI Annotated Anodyne COc1cnc(-n2cnc(C(C)(F)F)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12 ZINC000140357462 KI Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](C)OC(=O)[C@@H](N)C(C)C ZINC000140525361 KI Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)OC(=O)[C@@H](N)C(C)C ZINC000140525540 KI Annotated Anodyne COC1=CC(=O)[C@]2(c3cc(=O)c4c(O)cc(O)cc4o3)[C@@H](CC=C(C)[C@H]2C[C@]2(O)[C@@]3(C)C[C@@H](O)CC(C)(C)[C@@H]3CC[C@@]2(C)O)C1=O ZINC000140537576 KI Annotated Mild CN1CC[C@@]2(c3cccc4c3N[C@@H]3N(C)CC[C@]43[C@]34CCN(C)[C@H]3Nc3ccccc34)c3ccccc3N[C@@H]12 ZINC000140545759 KI Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](OC(=O)[C@@H](N)C(C)C)C1CC1 ZINC000140570467 KI Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](OC(=O)[C@@H](N)C(C)C)C1CC1 ZINC000140570812 KI Annotated Anodyne Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000140607471 KI Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O ZINC000140643693 KI Annotated Mild N[C@H](CO)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1 ZINC000140648295 KI Annotated Anodyne Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(C(F)(F)F)nc3OC3CCOCC3)c12 ZINC000140669170 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@@H]3[C@H](O)C1)O2 ZINC000140722522 KI Annotated Mild Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N2CCCC2)CC3)cn1 ZINC000140758519 KI Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N2CCCC2)CC3)cn1 ZINC000140758687 KI Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N2CCCC2)CC3)cn1 ZINC000140759019 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N2CCCC2)CC3)c1 ZINC000140765622 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N2CCCC2)CC3)c1 ZINC000140765796 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N2CCCC2)CC3)c1 ZINC000140765977 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N2CCCC2)CC3)c1 ZINC000140766149 KI Annotated Anodyne COC1=CC(=O)c2c(O)c3c(c(-c4ccc5c(c4O)C(=O)c4c(O)cc(C)cc4C5=O)c2C1=O)C[C@H](C)O[C@@H]3C ZINC000140791951 KI Annotated Mild COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1 ZINC000140792149 KI Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)C(C)=CC[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@@]2(C)CC[C@]3(COC(=O)C3)O[C@@]12C ZINC000140830006 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@]1(C)O)OCO3 ZINC000140844816 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(O)c2-c2c(cc3c(c2OC)OCO3)C[C@@H](C)[C@@]1(C)O ZINC000140845014 KI Annotated Anodyne CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CNCCO2)s1 ZINC000140974028 KI Annotated Anodyne O=C(/C=C/c1[nH]cc(Br)c1Br)N/C=C/c1ccc(OS(=O)(=O)O)c(Br)c1 ZINC000141068596 KI Annotated Anodyne CC(=O)NCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(N)=O)C(C)(C)C3)s2)c1 ZINC000141105266 KI Annotated Anodyne O=C(/C=C\c1[nH]cc(Br)c1Br)N/C=C/c1ccc(OS(=O)(=O)O)c(Br)c1 ZINC000141109108 KI Annotated Anodyne C[C@@H]1[C@@H](O)C(=O)[C@]2(C)CC[C@]3(C)C(=C(O)[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000141151862 KI Annotated Anodyne CCN1CCC(CN2C[C@@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)c(F)c5)c4n3)C2=O)CC1 ZINC000141224071 KI Annotated Anodyne CCN1CCC(CN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)c(F)c5)c4n3)C2=O)CC1 ZINC000141224235 KI Annotated Anodyne COC(=O)c1cc(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC ZINC000141377553 KI Annotated Anodyne CC(C)(O)[C@@H]1O[C@@](C)([C@@H](O)CC[C@](C)(O)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@@H]1O ZINC000141426430 KI Annotated Unstable C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC[C@@H]3C(=O)O[C@H]4[C@H]3CC/C(C)=C/CC[C@@]3(C)O[C@@H]43)[C@@H]2CC1 ZINC000141548917 KI Annotated Anodyne C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC[C@@H]3C(=O)O[C@H]4[C@H]3CC/C(C)=C\CC[C@@]3(C)O[C@@H]43)[C@@H]2CC1 ZINC000141549106 KI Annotated Anodyne N#Cc1ccn2cc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2c1 ZINC000141658302 KI Annotated Anodyne Cc1nc(NC[C@@H]2CCCN(C(=O)CN(C)C(=O)c3ccccc3)C2)cc(-c2ccc3ncsc3c2)n1 ZINC000141865735 KI Annotated Anodyne Cc1nc(NC[C@H]2CCCN(C(=O)CN(C)C(=O)c3ccccc3)C2)cc(-c2ccc3ncsc3c2)n1 ZINC000141865950 KI Annotated Anodyne CC[C@@H](C)C(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)C(=O)CC[C@]2(C)C1=CC(=O)O[C@H]2c1ccoc1 ZINC000141912359 KI Annotated Mild CC[C@H](C)C(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)C(=O)CC[C@]2(C)C1=CC(=O)O[C@H]2c1ccoc1 ZINC000141912538 KI Annotated Mild COc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1 ZINC000141957339 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCN=C(N)N)C(N)=O ZINC000142045614 KI Annotated Anodyne CCN[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142166318 KI Annotated Anodyne CCN[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142166533 KI Annotated Anodyne CCN[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142166737 KI Annotated Anodyne CCN[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142166945 KI Annotated Anodyne N#Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1 ZINC000142168402 KI Annotated Anodyne CC(=O)Oc1ccc(-c2nnc(-c3cc(OC(C)=O)c(OC(C)=O)cc3I)s2)cc1OC(C)=O ZINC000142488267 KI Annotated Anodyne CC(=O)N(C)CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1 ZINC000142519999 KI Annotated Anodyne CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(C)(=O)=O)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142564899 KI Annotated Anodyne CCOC(=O)N[C@H]1CCc2ccc(OCCNS(C)(=O)=O)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142565113 KI Annotated Anodyne CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(C)(=O)=O)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142565323 KI Annotated Anodyne CCOC(=O)N[C@H]1CCc2ccc(OCCNS(C)(=O)=O)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000142565517 KI Annotated Anodyne Cc1cc(CS(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)no1 ZINC000142759341 KI Annotated Anodyne Cc1cc(CS(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)no1 ZINC000142759540 KI Annotated Anodyne Cc1cc(CS(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)no1 ZINC000142759747 KI Annotated Anodyne Cc1cc(CS(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)no1 ZINC000142759966 KI Annotated Anodyne C=C(C)[C@H](O)Cc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 ZINC000142766204 KI Annotated Mild O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)N(Cc3ccco3)Cc3cccs3)c3ccccc3)ccc2N1 ZINC000142900430 KI Annotated Anodyne O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N(Cc3ccco3)Cc3cccs3)c3ccccc3)ccc2N1 ZINC000142900607 KI Annotated Anodyne Cc1nc(C)c(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)s1 ZINC000142905780 KI Annotated Anodyne Cc1nc(C)c(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)s1 ZINC000142905951 KI Annotated Anodyne Cc1nc(C)c(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)s1 ZINC000142906099 KI Annotated Anodyne Cc1nc(C)c(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)s1 ZINC000142906243 KI Annotated Anodyne CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2 ZINC000142906431 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2Cl)[C@@H](N2CCCC2)CC3)c1 ZINC000142926808 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2Cl)[C@H](N2CCCC2)CC3)c1 ZINC000142927024 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2Cl)[C@@H](N2CCCC2)CC3)c1 ZINC000142927260 KI Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2Cl)[C@H](N2CCCC2)CC3)c1 ZINC000142927470 KI Annotated Anodyne CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(I)c21 ZINC000142964957 KI Annotated Anodyne COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000142985380 KI Annotated Anodyne NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1 ZINC000142993623 KI Annotated Anodyne Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)[nH]1 ZINC000143016705 KI Annotated Anodyne C[C@@H]1Cc2nn(C)c(Cc3ccccc3Cl)c2-c2nc(Nc3cnn(C4CCN(CCO)CC4)c3)ncc21 ZINC000143112649 KI Annotated Anodyne C[C@H]1Cc2nn(C)c(Cc3ccccc3Cl)c2-c2nc(Nc3cnn(C4CCN(CCO)CC4)c3)ncc21 ZINC000143112865 KI Annotated Anodyne N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cccnc3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143134350 KI Annotated Anodyne N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cccnc3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143134752 KI Annotated Anodyne Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)cc(C(C)C)n3)CC2)ccc1Cl ZINC000143136754 KI Annotated Anodyne Oc1cc(O)cc(/C=C/c2cc(O)c(O)c3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2cc(O)c(O)c(O)c2)O3)c1 ZINC000143142798 KI Annotated Clean COc1cc(OCc2csc(N3CCN(C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000143144590 KI Annotated Anodyne CC1(C)[C@@H](Cl)C[C@]23[C@@H]4CC(=O)N2C=CC2=NC(=O)N[C@@]21N3c1cc(Br)cc(Br)c14 ZINC000143157490 KI Annotated Reactive CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143193791 KI Annotated Anodyne CCOC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143193993 KI Annotated Anodyne CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143194197 KI Annotated Anodyne CCOC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143194406 KI Annotated Anodyne CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143194753 KI Annotated Anodyne CCOC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143194939 KI Annotated Anodyne CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143195159 KI Annotated Anodyne CCOC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000143195356 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000143216221 KI Annotated Anodyne COc1cc(OCc2coc(N3C[C@@H]4CC[C@H](C3)O4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000143255283 KI Annotated Anodyne OCCCN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1 ZINC000143374053 KI Annotated Anodyne CC(=O)c1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)cc1 ZINC000143432284 KI Annotated Anodyne O=C(Nc1ccc2c(c1)NC(=O)[C@H](N1CCCOCC1)C2)N[C@@H]1CC(CF)(CF)Oc2cc(Cl)ccc21 ZINC000143522771 KI Annotated Anodyne O=C(Nc1ccc2c(c1)NC(=O)[C@@H](N1CCCOCC1)C2)N[C@@H]1CC(CF)(CF)Oc2cc(Cl)ccc21 ZINC000143522989 KI Annotated Anodyne Cc1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)nc1 ZINC000143527964 KI Annotated Anodyne CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(Cl)cn5)n4)c3CO)ncc2c1 ZINC000143557180 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1 ZINC000143601710 KI Annotated Anodyne Brc1c(Br)c(Br)c2[nH]c(N3CCCNCC3)nc2c1Br ZINC000143656246 KI Annotated Anodyne COC(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000143660932 KI Annotated Mild COC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000143661117 KI Annotated Mild C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2F)c1)C(F)(F)F ZINC000143688747 KI Annotated Anodyne C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F ZINC000143689178 KI Annotated Anodyne CN(C)CCN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1 ZINC000143697542 KI Annotated Anodyne NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3nccs3)ccc21 ZINC000143716353 KI Annotated Anodyne N/C(=N\CCN1CCOCC1)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(N)=N/CCN6CCOCC6)cc5[nH]4)cc3)[nH]c2c1 ZINC000143827079 KI Annotated Mild NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cccc(-c3ccc(Cl)s3)c2)c2ccccc21 ZINC000144001569 KI Annotated Anodyne O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](C(F)(F)F)C3)ccc2O1 ZINC000144016831 KI Annotated Anodyne O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@@H]3C(F)(F)F)ccc2O1 ZINC000144036097 KI Annotated Anodyne O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@@H](C(F)(F)F)C3)ccc2O1 ZINC000144050805 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3ccc(-c4ccc(O)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144069106 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3ccc(-c4ccc(O)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144069304 KI Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCc1ccccc1S(N)(=O)=O)c1nc2ccc(-c3ccc(N4CCCCC4)cc3)cc2s1 ZINC000144096424 KI Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCc1ccccc1S(N)(=O)=O)c1nc2ccc(-c3ccc(N4CCCCC4)cc3)cc2s1 ZINC000144096579 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)CC(C)C)o1 ZINC000144108356 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)CC(C)C)o1 ZINC000144108570 KI Annotated Anodyne C[C@@H]1CN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CCN1C(=O)N1CCCC1 ZINC000144219660 KI Annotated Anodyne C[C@H]1CN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CCN1C(=O)N1CCCC1 ZINC000144219855 KI Annotated Anodyne COc1cc2c(=O)c3c(O)c(C/C=C(/C)CO)c(O)cc3oc2c(O)c1CC[C@](C)(O)CCCC(C)(C)O ZINC000144232172 KI Annotated Bother O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CC(CF)(CF)Oc2cc(C(F)(F)F)ccc21 ZINC000144249300 KI Annotated Anodyne CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-n2cc(CC3(O)CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1 ZINC000144272029 KI Annotated Anodyne COCCN(C)[C@@H]1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2NC1=O ZINC000144292345 KI Annotated Anodyne COCCN(C)[C@H]1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2NC1=O ZINC000144292566 KI Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCc1cc(C(C)C)no1)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000144323025 KI Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCc1cc(C(C)C)no1)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000144323224 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3ccc(-c4ccc(C(=O)OC(C)(C)C)cc4)cc3s2)S(C)(=O)=O)s1 ZINC000144325932 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3ccc(-c4ccc(C(=O)OC(C)(C)C)cc4)cc3s2)S(C)(=O)=O)s1 ZINC000144326135 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@@H]2CCC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(=O)O1)[C@H]2O ZINC000144331542 KI Annotated Anodyne N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)nc2c1 ZINC000144346674 KI Annotated Anodyne Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1 ZINC000144347048 KI Annotated Anodyne N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)nc2c1 ZINC000144365905 KI Annotated Anodyne Cc1ccccc1N1CCN(c2ccc(C(=O)N3CCC(N4CCCC4=O)CC3)cc2NC(=O)c2ccco2)CC1 ZINC000144424649 KI Annotated Anodyne Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C(F)(F)F)n2)C3=O)cn1 ZINC000144466009 KI Annotated Anodyne Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1 ZINC000144491896 KI Annotated Anodyne Cn1cc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)n1 ZINC000144531879 KI Annotated Anodyne COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(CC(=O)C(C)(C)C)c2c1 ZINC000144545289 KI Annotated Anodyne COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1 ZINC000144547113 KI Annotated Anodyne COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1 ZINC000144554807 KI Annotated Anodyne COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1 ZINC000144555018 KI Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC ZINC000144629237 KI Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@]1(C)CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]23C)[C@H]1OC(C)=O ZINC000144629373 KI Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(OC)C4)ccn3)c2s1 ZINC000144659210 KI Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CNC4CC4)ccn3)c2s1 ZINC000144693327 KI Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@](C)(O)C4)ccn3)c2s1 ZINC000144701437 KI Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@](C)(O)C4)ccn3)c2s1 ZINC000144701631 KI Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](OC)C4)ccn3)c2s1 ZINC000144712414 KI Annotated Anodyne CN(C(=O)OC(C)(C)C)C1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=O)cc5)coc4c3)C2)CC1 ZINC000144755050 KI Annotated Mild O=S(=O)(c1ccc(Cl)cc1)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1O ZINC000144836341 KI Annotated Anodyne Cn1cc(-c2cc(OCCNC(=O)CCC(=O)C(F)(F)F)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 ZINC000144859092 KI Annotated Anodyne Cn1cc(-c2cc(OCCNC(=O)CCC(=O)C(F)(F)F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 ZINC000144859289 KI Annotated Anodyne CN1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000144974404 KI Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCCCO3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000144975807 KI Annotated Mild CO[C@H](C)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000144976023 KI Annotated Mild C[C@@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OCCCN(C)C)c3c2)c1=O ZINC000144977068 KI Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCOC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000144978216 KI Annotated Mild C[C@@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CCN(C)C4)c3c2)c1=O ZINC000144978475 KI Annotated Mild CC(C)(C)COc1ccnc2ccc(C#CCNC(=O)c3cccn([C@@H](CO)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000144978935 KI Annotated Mild CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cccn([C@@H](C)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000144983168 KI Annotated Mild COC(=O)c1c(O)c2ccccc2c2oc(C3=CO[C@@H]4C(=O)c5ccccc5C(=O)[C@]4(C(=O)OC)C3)cc12 ZINC000014589982 KI Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1ccc(-c3c(C)cc4c(c3O)C(=O)c3c(O)cccc3C4=O)c(O)c1C2=O ZINC000014594046 KI Annotated Clean C=C[C@](C)(CO)c1c(O)cc2c(c1O)C(=O)C1=C(C2=O)[C@H]2C[C@H](C)[C@@H](OC(=O)C(C)C)C[C@H]2C(C)(C)O1 ZINC000014612226 KI Annotated Mild in-vitro COc1cc(O)c2c(=O)c3cccc(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000014612725 KI Annotated Bother in-man endogenous COc1cc(O)c2c(=O)c3cccc(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000014612726 KI Annotated Bother in-man endogenous COc1cc(O)c2c(=O)c3cccc(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000014612727 KI Annotated Bother in-man endogenous COc1cc(O)c2c(=O)c3cccc(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000014612728 KI Annotated Bother in-man endogenous C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C(=O)[C@H](C)[C@]1(C)O ZINC000014614360 KI Annotated Anodyne C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2C[C@]3(O)c4cccc(CC=C(C)C)c4N[C@@H]3N2C1=O ZINC000014617117 KI Annotated Mild Cc1cc(O)c2c(c1)[C@@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cc(O)cc(O)c1C2=O ZINC000014636463 KI Annotated Anodyne in-man CC(=O)Oc1cc2oc3c(OC(C)=O)c(-c4ccc(O)cc4)c(OC(C)=O)c(OC(C)=O)c3c2cc1O ZINC000014645694 KI Annotated Anodyne in-man CC(=O)Oc1cc2c(cc1O)oc1c(OC(C)=O)c(-c3ccc(O)cc3)c(OC(C)=O)c(OC(C)=O)c12 ZINC000014645697 KI Annotated Anodyne in-man CC(=O)Oc1ccc(-c2c(OC(C)=O)c(OC(C)=O)c3c(oc4cc(O)c(O)cc43)c2OC(C)=O)cc1 ZINC000014645699 KI Annotated Clean in-man COc1c2n(CCc3ncc(OC)c4c3[nH]c3c(OC)cccc34)ccc3c-2n(c(=O)c1=O)c1ccccc31 ZINC000014655540 KI Annotated Bother CC(c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O ZINC000014657607 KI Annotated Clean COC(=O)c1ccc(O)c([C@@H]2c3c(OC)cc(O)c(C(=O)CCc4ccccc4)c3O[C@H]2C(C)(C)O)c1 ZINC000014657814 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CN[C@]1(CC[C@]2(C[C@H]4c5c(cc(OC)c(O)c52)CCN4C)C[C@@H]1OC)C3 ZINC000014687715 KI Annotated Anodyne Cc1cc(O)c2c(c1-c1c(C)cc(O)c3c1C(=O)c1cccc(O)c1C3=O)C(=O)c1cccc(O)c1C2=O ZINC000014708555 KI Annotated Clean Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)cc(Oc4c(O)cc(O)cc4O)c3O)c(O)c2)c(O)c1 ZINC000014764630 KI Annotated Anodyne Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(Oc4cc(O)c(O)c(O)c4)c(O)c3)c(O)c2)c(O)c1 ZINC000014765109 KI Annotated Clean CC(=O)O[C@@H](CC[C@@]1(C)O[C@@H]1COc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)OC(C)=O ZINC000014824231 KI Annotated Anodyne CC(=O)O[C@H](CC[C@@]1(C)O[C@@H]1COc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)OC(C)=O ZINC000014824233 KI Annotated Anodyne CC(=O)O[C@@H](CC[C@]1(C)O[C@@H]1COc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)OC(C)=O ZINC000014824235 KI Annotated Anodyne CC(=O)O[C@H](CC[C@]1(C)O[C@@H]1COc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)OC(C)=O ZINC000014824237 KI Annotated Anodyne COc1cc(CCN(C)CCCNC(=O)[C@H](CC(C)C)N(C)C)c(Br)cc1Br ZINC000014883736 KI Annotated Anodyne CC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000014942859 KI Annotated Anodyne CC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000014942860 KI Annotated Anodyne CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000014942861 KI Annotated Anodyne CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000014942862 KI Annotated Anodyne CC(C)C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942887 KI Annotated Anodyne CC(C)C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942888 KI Annotated Anodyne CC(C)C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942889 KI Annotated Anodyne CC(C)C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942890 KI Annotated Anodyne CCCC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014943051 KI Annotated Anodyne CCCC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014943052 KI Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CSc1ccccc1 ZINC000014943138 KI Annotated Anodyne CNC(=S)NCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 ZINC000014943825 KI Annotated Anodyne Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc3sccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 ZINC000014944445 KI Annotated Reactive O=S1(=O)N(Cc2ccccc2Cc2ccccc2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1Cc1ccccc1 ZINC000014944596 KI Annotated Anodyne O=S1(=O)N(Cc2ccccc2-c2ccccc2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1-c1ccccc1 ZINC000014944598 KI Annotated Anodyne O=[N+]([O-])c1cccc(-c2ccccc2CN2C[C@H](O)[C@@H](O)CN(Cc3ccccc3-c3cccc([N+](=O)[O-])c3)S2(=O)=O)c1 ZINC000014944615 KI Annotated Bother COc1ccc(-c2ccccc2CN2C[C@H](O)[C@@H](O)CN(Cc3ccccc3-c3ccc(OC)c(OC)c3)S2(=O)=O)cc1OC ZINC000014944617 KI Annotated Anodyne COc1ccccc1-c1ccccc1CN1C[C@H](O)[C@@H](O)CN(Cc2ccccc2-c2ccccc2OC)S1(=O)=O ZINC000014944619 KI Annotated Anodyne O=S1(=O)N(Cc2ccccc2-c2ccsc2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1-c1ccsc1 ZINC000014944624 KI Annotated Anodyne Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21 ZINC000014944884 KI Annotated Anodyne CCCCOc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F ZINC000014945664 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1C/C=C\CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946366 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946371 KI Annotated Anodyne CC(C)CN(C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000014946398 KI Annotated Anodyne OCc1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccc(CO)cc2)cc1 ZINC000014946627 KI Annotated Anodyne OCc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000014946638 KI Annotated Anodyne COc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)c1OC ZINC000014946725 KI Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc([N+](=O)[O-])c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014946730 KI Annotated Bother CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1F)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014946733 KI Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc(F)cc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014946734 KI Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(F)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014946735 KI Annotated Anodyne CC(C)CN([C@@H](CO)CCCCNC(=O)[C@@H](NC(=O)C1CC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014947143 KI Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)C1CC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014947144 KI Annotated Anodyne CC(C)CN([C@@H](CO)CCCCNC(=O)[C@@H](NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014947145 KI Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014947146 KI Annotated Anodyne O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000014947960 KI Annotated Mild Cc1onc(-c2ccccc2)c1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000014952321 KI Annotated Mild Cc1onc(-c2ccccc2)c1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000014952326 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000014952330 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000014952336 KI Annotated Mild COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@H](Cc3cccc(C#N)c3)OC[C@@H]2Cc2ccccc2)cc1 ZINC000014953637 KI Annotated Mild COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3cccc(C#N)c3)OC[C@@H]2Cc2ccccc2)cc1 ZINC000014953642 KI Annotated Mild Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C(=O)N4CCOCC4)c3)ccc21 ZINC000014955825 KI Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1 ZINC000014955845 KI Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1 ZINC000014955848 KI Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)c(Cl)c3CCc3cc(Br)cnc32)CC1 ZINC000014955860 KI Annotated Anodyne CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1C(=O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000014957774 KI Annotated Mild CC(C)CCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000014957849 KI Annotated Anodyne CC(C)CCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000014957853 KI Annotated Anodyne CC(C)CCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000014957857 KI Annotated Anodyne CC(C)CCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000014957861 KI Annotated Anodyne O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1 ZINC000014961577 KI Annotated Anodyne CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(CCC)S(C)(=O)=O)c1 ZINC000014961866 KI Annotated Anodyne CSCC[C@H](NC(=O)C1=C(c2ccccc2C)CN(C(=O)CN(Cc2ccccc2)Cc2cncs2)CC1)C(=O)O ZINC000014963987 KI Annotated Anodyne CC(C)(C)OC(=O)NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 ZINC000014964462 KI Annotated Anodyne CN1CCC(N2CCC[C@@H]2CCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1 ZINC000014964633 KI Annotated Anodyne CN1CCC(N2CCC[C@H]2CCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1 ZINC000014964637 KI Annotated Anodyne CN1CCC(N2CCC(CNc3ccccc3S(=O)(=O)Nc3ccc4c(c3C(=O)O)CCCC4)CC2)CC1 ZINC000014964665 KI Annotated Anodyne CCN(CC)CCC[C@@H](C)NC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 ZINC000014964816 KI Annotated Anodyne CCN(CC)CCC[C@H](C)NC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 ZINC000014964821 KI Annotated Anodyne CCN(CC)CCC[C@@H](C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 ZINC000014964827 KI Annotated Anodyne CCN(CC)CCC[C@H](C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 ZINC000014964830 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN(C)C(C)=O)CCC3)cc1 ZINC000014966536 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCCC2=O)CCC3)cc1 ZINC000014966540 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1 ZINC000014966562 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCC(=O)O)CCC3)cc1 ZINC000014966567 KI Annotated Anodyne COCCCN1C(=O)CCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21 ZINC000014966571 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1 ZINC000014966862 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 ZINC000014966866 KI Annotated Anodyne CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO ZINC000014969873 KI Annotated Anodyne CC[C@@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO ZINC000014969877 KI Annotated Anodyne CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN ZINC000014969960 KI Annotated Anodyne CC(C)N1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000014986453 KI Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC ZINC000145013597 KI Annotated Anodyne CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2cccc(F)c2)cc1 ZINC000145281051 KI Annotated Anodyne CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2cccc(F)c2)cc1 ZINC000145281260 KI Annotated Anodyne CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1 ZINC000145371305 KI Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(N)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000145527528 KI Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(N)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000145527722 KI Annotated Anodyne CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc([C@@H](O)C2CCN(S(C)(=O)=O)CC2)cc1 ZINC000145555718 KI Annotated Anodyne CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc([C@H](O)C2CCN(S(C)(=O)=O)CC2)cc1 ZINC000145555914 KI Annotated Anodyne CCNc1cc(-c2nc(C(F)(F)F)nc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O ZINC000145559428 KI Annotated Anodyne Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cn2)cn1 ZINC000145559853 KI Annotated Anodyne C=C/C(C)=C\C[C@@]1(C)[C@@H](C)[C@H](OC(=O)CCC)[C@@H](O)[C@]23C(=C[C@H](O)C[C@H]12)[C@@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000145703163 KI Annotated Anodyne Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCOCC4)c3C(N)=O)c(C)c2)c1 ZINC000145710328 KI Annotated Anodyne O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCCO)ccc23)cc1 ZINC000145797735 KI Annotated Anodyne C[C@@H]1CN(CC2(c3ccncc3)CCCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000145809351 KI Annotated Anodyne Cc1[nH]nc2c1[C@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2 ZINC000145871763 KI Annotated Anodyne Cc1[nH]nc2c1[C@@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2 ZINC000145871966 KI Annotated Anodyne C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1C#Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000145884675 KI Annotated Anodyne C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C#Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000145884919 KI Annotated Anodyne CC(=O)Oc1c(O)c(C[C@@H](C)OC(C)C)c(O)c2c1[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O ZINC000145928518 KI Annotated Mild COCCOC(=O)[C@@H]1C[C@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@H]1c1ccco1 ZINC000146029027 KI Annotated Anodyne COCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1 ZINC000146068586 KI Annotated Anodyne COc1ccc(-c2cc3sc([C@@H](C(=O)NCc4nnc(C)o4)S(=O)(=O)Cc4ccccc4)nc3cc2C)cn1 ZINC000146072192 KI Annotated Anodyne COc1ccc(-c2cc3sc([C@H](C(=O)NCc4nnc(C)o4)S(=O)(=O)Cc4ccccc4)nc3cc2C)cn1 ZINC000146072382 KI Annotated Anodyne CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(S(=O)(=O)c3ccc(N5CCOCC5)nc3)C4)n[nH]c2c1 ZINC000146149938 KI Annotated Anodyne C[C@@H]1O[C@H](C=C=CBr)C[C@H](O)[C@H](Br)C[C@@H]2O[C@H](C[C@@H]2Br)[C@H]1Cl ZINC000146202658 KI Annotated Reactive CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(C#N)nc3)C4)n[nH]c2c1 ZINC000146276881 KI Annotated Anodyne Cc1nc2cnc3ccc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C ZINC000146689764 KI Annotated Mild O=C([C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1)N(Cc1ccco1)Cc1cccs1 ZINC000146899771 KI Annotated Anodyne O=C([C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1)N(Cc1ccco1)Cc1cccs1 ZINC000146899972 KI Annotated Anodyne Cc1ccc2[nH]nc(C)c2c1-c1nc2c(c(N3CC(N(C)C)C3)n1)CN(c1c(Cl)c(C3CC3)nn1C)CC2 ZINC000146947987 KI Annotated Anodyne Cc1ccc(C(C)C)cc1N1CCc2nc(-c3c(C)ccc4[nH]ncc34)nc(N3CCN(CC(N)=O)C[C@H]3C)c2C1 ZINC000146952806 KI Annotated Anodyne C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)C1=O ZINC000147083052 KI Annotated Mild O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCC[C@@H](O)C5)nn4)ccn23)c1 ZINC000147345692 KI Annotated Anodyne O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCC[C@H](O)C5)nn4)ccn23)c1 ZINC000147345912 KI Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC1 ZINC000147371610 KI Annotated Anodyne O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)C1 ZINC000147403516 KI Annotated Anodyne O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1 ZINC000147416402 KI Annotated Anodyne O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2cncnc2)C1 ZINC000147418160 KI Annotated Anodyne O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1 ZINC000147420288 KI Annotated Anodyne O=S(=O)(Nc1cnccn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1 ZINC000147441056 KI Annotated Anodyne Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncccn1)C2 ZINC000147449229 KI Annotated Anodyne Cn1cc(-c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)cn1 ZINC000147470767 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCc2c(cccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)C1 ZINC000147508612 KI Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1 ZINC000147512498 KI Annotated Anodyne CN1CCN(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncc(F)s2)C3)CC1 ZINC000147614544 KI Annotated Anodyne COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1 ZINC000147890613 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(CC(C)C)CC3)nc12 ZINC000148039079 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(C4CCCC4)CC3)nc12 ZINC000148040346 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN4CCCC[C@@H]4C3)nc12 ZINC000148041206 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2c(N)nc(N3CCN(CC(C)C)CC3)nc12 ZINC000148053770 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000148063561 KI Annotated Anodyne CN1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C(F)(F)F)c3n2)CC1 ZINC000148081910 KI Annotated Anodyne CN1CCCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4Cl)c3n2)CC1 ZINC000148084771 KI Annotated Anodyne CN(C)CCNc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3Cl)c2n1 ZINC000148087497 KI Annotated Anodyne Cc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3CCN2CCCC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12 ZINC000148177321 KI Annotated Anodyne Cc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3CCN2CCCC2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc12 ZINC000148181664 KI Annotated Anodyne Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc12 ZINC000148206352 KI Annotated Anodyne Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCCC3)nc12 ZINC000148222638 KI Annotated Anodyne Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CC[C@H](F)C3)nc12 ZINC000148229933 KI Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148237086 KI Annotated Mild CN(CCN1CCCC1)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3F)c2n1 ZINC000148241344 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N(C)C[C@@H]3CCOC3)nc12 ZINC000148261624 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N(C)C[C@H]3CCOC3)nc12 ZINC000148261840 KI Annotated Anodyne CN(C)[C@@H]1CCN(c2ncc3ncnc(Nc4cc(Cl)cc(C(=O)Nc5cc(C(C)(C)C)nn5C)c4)c3n2)C1 ZINC000148268498 KI Annotated Anodyne CN(C)[C@H]1CCN(c2ncc3ncnc(Nc4cc(Cl)cc(C(=O)Nc5cc(C(C)(C)C)nn5C)c4)c3n2)C1 ZINC000148268722 KI Annotated Anodyne CN1CCC(CN2CCN(c3ncc4ncnc(Nc5cc(C(=O)Nc6cc(C(C)(C)C)on6)ccc5F)c4n3)CC2)CC1 ZINC000148274927 KI Annotated Anodyne CC(C)N1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)CC1 ZINC000148275415 KI Annotated Anodyne CC(C)(C)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCN(CC6CC6)CC5)nc34)c2)no1 ZINC000148275888 KI Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148276373 KI Annotated Mild CN(C)C1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)CC1 ZINC000148278896 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(N3CCN(CC4CCN(C)CC4)CC3)nc12 ZINC000148289354 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(C[C@@H]4CCOC4)CC3)nc12 ZINC000148315954 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(C[C@H]4CCOC4)CC3)nc12 ZINC000148316153 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(C[C@@H]4CCCN(C)C4)CC3)nc12 ZINC000148316361 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(C[C@H]4CCCN(C)C4)CC3)nc12 ZINC000148316576 KI Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148345000 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1 ZINC000148345934 KI Annotated Mild Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1N(C)c1ncnc2cnc(N[C@@H]3CCOC3)nc12 ZINC000148365101 KI Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1N(C)c1ncnc2cnc(N[C@H]3CCOC3)nc12 ZINC000148365243 KI Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N4CCC(C)CC4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148385630 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N4CCC(C)CC4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148385816 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3C[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148389757 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148391788 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1 ZINC000148401413 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4c(C)cnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148497141 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CN(C(=O)OC(C)(C)C)CCO4)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148504335 KI Annotated Mild C[C@@]1(F)[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000148512137 KI Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCC(N5CCCC5)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148518350 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148518586 KI Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCC(C)(O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148550177 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148553411 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148595425 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148611190 KI Annotated Mild O=C1[C@@H]2[C@@H](C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000148620405 KI Annotated Anodyne aggregator O=C1[C@@H]2[C@H](C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000148620590 KI Annotated Anodyne aggregator O=C1[C@H]2[C@H](C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000148620811 KI Annotated Anodyne aggregator CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCn4c(C)cnc4C3)c(F)c2)cn1 ZINC000148621137 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148648728 KI Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN4CCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148675239 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148675474 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148677685 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)OCCCO4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148680944 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1 ZINC000148689599 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1 ZINC000148689844 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148732792 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148752833 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148760895 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148767678 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148767914 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(CN(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148770235 KI Annotated Mild CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2Cl)CC1 ZINC000148775847 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148781315 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148812360 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148873647 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148877484 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148891918 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148973693 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148989257 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148996531 KI Annotated Mild Cc1ccc2[nH]nc(C)c2c1-c1nc2c(c(N3C[C@@H](O)[C@@H]3C)n1)CN(c1c(Cl)c(C3CC3)nn1C)CC2 ZINC000149151379 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O ZINC000149176223 KI Annotated Anodyne CCOc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149181119 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1S(C)(=O)=O ZINC000149184764 KI Annotated Anodyne COC(=O)N[C@H]1[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1C ZINC000149186127 KI Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N ZINC000149186535 KI Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCC(=O)N2CCOCC2)Cc2ccc(Cl)cc2)c1 ZINC000149200581 KI Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)N2CCOCC2)Cc2ccc(Cl)cc2)c1 ZINC000149200705 KI Annotated Anodyne O=C(CNc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@@](O)(c3cncs3)CC2)C1 ZINC000149218579 KI Annotated Anodyne COCCS(=O)(=O)[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N ZINC000149305190 KI Annotated Anodyne CN1C(=O)[C@@]23C[C@]4(c5c[nH]c6ccccc56)c5ccccc5N(S(=O)(=O)c5ccccc5)[C@@H]4N2C(=O)[C@@H]1SS3 ZINC000149438757 KI Annotated Reactive Cc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@@]1(C)[C@@H]2CC[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]5[C@@]2(O)C[C@@H]31 ZINC000149538397 KI Annotated Anodyne CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1csc2ccccc12 ZINC000149553272 KI Annotated Anodyne CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1csc2ccccc12 ZINC000149553475 KI Annotated Anodyne CC(C)N1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000149580762 KI Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cc(Cl)nn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1[C@H]1CCCN(C)C1 ZINC000149585680 KI Annotated Mild CN(C)[C@@H]1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn([C@@H](CO)c6cccc(F)c6)c5=O)cc4c32)CC1 ZINC000149586710 KI Annotated Mild O=S(=O)(O)Oc1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12 ZINC000001529465 KI Annotated Anodyne CC(C)(c1nc(-c2ccccc2)c(C(=O)OCCCO)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000001550306 KI Annotated Anodyne C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F ZINC000001553335 KI Annotated Mild in-vitro O=S(=O)(c1ccccc1)[C@H]1CN2O[C@@]1(S(=O)(=O)c1ccccc1)C[C@@H]2c1ccc(Br)cc1 ZINC000001617497 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CCN[C@@]31CC[C@]2(C[C@@H]1OC)C[C@@H]1c3c(cc(OC)c(O)c32)CCN1C ZINC000001618657 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N[C@H]2c1ccc(OC)c(OC)c1 ZINC000001619694 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1 ZINC000001619697 KI Annotated Anodyne CCN1C2=NC(=O)N(C)C(=O)[C@]2(Cl)[C@@H]([C@H](SC)S(=O)(=O)c2ccc(C)cc2)c2ccccc21 ZINC000001628612 KI Annotated Anodyne Cc1ccc2n(C)c(-c3ccc(/C=N/NC(=N)N/N=C/c4ccc(-c5c[n+]6cc(C)ccc6n5C)cc4)cc3)c[n+]2c1 ZINC000001636210 KI Annotated Mild C[n+]1c(-c2ccc(/C=N/NC(=S)N/N=C/c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 ZINC000001636218 KI Annotated Mild C[C@@]1(O)CC(=O)c2c(c(-c3ccc4cc5c(c(O)c4c3O)C(=O)C[C@](C)(O)C5)c3cccc(O)c3c2O)C1 ZINC000001642642 KI Annotated Anodyne C[C@@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)C[C@@](C)(O)C5)c(O)c3c2O)C1 ZINC000001642643 KI Annotated Anodyne C[C@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)C[C@](C)(O)C5)c(O)c3c2O)C1 ZINC000001642644 KI Annotated Anodyne C[C@@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)C[C@](C)(O)C5)c(O)c3c2O)C1 ZINC000001642645 KI Annotated Anodyne Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nc(C)n1 ZINC000001644577 KI Annotated Anodyne CCOC1(OCC)[C@H]2C=C[C@@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H]2COS(=O)(=O)c1ccc(C)cc1 ZINC000001645156 KI Annotated Mild CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001645397 KI Annotated Anodyne CCN(CC)c1c(-c2c(N(CC)CC)c(OC(C)=O)c3sccn3c2=O)c(=O)n2ccsc2c1OC(C)=O ZINC000001650076 KI Annotated Anodyne Cc1ccc(-c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001650975 KI Annotated Mild COc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 ZINC000001650977 KI Annotated Mild Cc1ccc(-c2c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccccc2)cc1 ZINC000001650979 KI Annotated Mild Cc1cc(C)n(C(=O)CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)n1 ZINC000001660374 KI Annotated Anodyne O=c1c2cc(I)ccc2nc(SCc2nnc(S)o2)n1Cc1ccccc1 ZINC000001660376 KI Annotated Anodyne CC(C)(C)c1cc(OCc2nnc3sc(S)nn23)c(Cl)cc1OCc1nnc2sc(S)nn12 ZINC000001660950 KI Annotated Anodyne COc1cc([C@H]2[C@@H](Cl)C(=O)N2c2ccc(Br)cc2)cc(I)c1O ZINC000001661578 KI Annotated Reactive COc1cc([C@@H]2[C@@H](Cl)C(=O)N2c2ccc(Br)cc2)cc(I)c1O ZINC000001661579 KI Annotated Reactive COc1cc([C@H]2[C@H](Cl)C(=O)N2c2ccc(Br)cc2)cc(I)c1O ZINC000001661580 KI Annotated Reactive COc1cc([C@@H]2[C@H](Cl)C(=O)N2c2ccc(Br)cc2)cc(I)c1O ZINC000001661581 KI Annotated Reactive COC(=O)c1cc(C(=CCCOS(C)(=O)=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC ZINC000001858652 KI Annotated Mild Nn1c(CNc2ccc(-c3nnc(Nc4ccc(Cl)cc4)n3N)cc2)nnc1Nc1ccc(Cl)cc1 ZINC000001859703 KI Annotated Anodyne O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NNC(=S)NC1CCCCC1 ZINC000001860807 KI Annotated Reactive COc1cc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC ZINC000001861048 KI Annotated Bother COc1cc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC ZINC000001861051 KI Annotated Bother Brc1cccc(C2(CCCC3(c4cccc(Br)n4)OCCO3)OCCO2)n1 ZINC000001862150 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NN[C@]2(NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)c3ccccc32)cc1 ZINC000001863833 KI Annotated Mild CN(CCCNC(=O)c1cn(C)c2c1Cc1ccccc1-2)CCCNC(=O)c1cn(C)c2c1Cc1ccccc1-2 ZINC000001865087 KI Annotated Anodyne Cc1c2c(C(=O)NCCN(C)C)nccc2c(C)c2c1c1cc(OC(=O)CCCCC(=O)O)ccc1n2C ZINC000001997146 KI Annotated Bother COc1cc(O)c2c(=O)c3ccc4c(c3n(C)c2c1)OC[C@](C)(/C=C/c1c(O)ccc2ccc(=O)oc12)O4 ZINC000015121640 KI Annotated Bother in-man COc1cc(O)c2c(=O)c3ccc4c(c3n(C)c2c1)OC[C@@](C)(/C=C/c1c(O)ccc2ccc(=O)oc12)O4 ZINC000015121641 KI Annotated Bother in-man C=C/C(C)=C/C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)C)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000015155802 KI Annotated Anodyne C[C@]1(O)CC(=O)c2c(cc3ccc(-c4ccc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c(O)c3c2O)C1 ZINC000015216599 KI Annotated Anodyne COc1cc(O)c(C(=O)c2cccc(O)c2)c(O)c1-c1cc(O)c2oc3c(O)cccc3c(=O)c2c1O ZINC000015251992 KI Annotated Bother in-man COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC)cc3O)cc2OC)cc1O ZINC000015266114 KI Annotated Anodyne COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC)cc3O)cc2O)cc1OC ZINC000015266119 KI Annotated Anodyne C=CCN1[C@@H](COC(=O)/C=C/c2ccccc2)Cc2c3n(c4ccccc24)C[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]31 ZINC000015269214 KI Annotated Mild CN(C)S(=O)(=O)NCC1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1 ZINC000150336825 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=S)Nc1ccc(C2=C3C=CC(=O)C=C3Cc3cc(O)ccc32)c(C(=O)O)c1 ZINC000150338795 KI Annotated Mild C[C@@]1(CC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)[C@H]1CCC(=O)O)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)[C@](C)(CC(=O)O)[C@H]3CCC(=O)O ZINC000150339277 KI Annotated Bother in-vitro metabolite CC/C=C/Cc1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[C@](Cc1ccccc1)(C(=O)OC[C@H]1NC(=O)CNC1=O)N(C)C(=O)[C@H](Cc1ccc(OC)c(O)c1Cl)NC ZINC000150339303 KI Annotated Anodyne in-vitro CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@@H](O)/C(C)=C/CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000150339716 KI Annotated Mild in-vitro CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)NC=C([C@H]2c3ccccc3[C@H]3NC(=O)O[C@H]32)C1=O ZINC000150339742 KI Annotated Mild in-vivo COC1=C[C@H]2[C@H]3Cc4c(-c5c(OC)cc(O)c6c5C[C@H]5[C@@H]7C=C(OC)C(=O)C[C@@]67CCN5C)c(OC)cc(O)c4[C@@]2(CCN3C)CC1=O ZINC000150340795 KI Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4c(-c5c(OC)cc(O)c6c5C[C@H]5[C@@H]7C=C(OC)C(=O)C[C@@]67CCN5C)c(OC)cc(O)c4[C@]2(CCN3C)CC1=O ZINC000150340798 KI Annotated Mild COC1=C[C@H]2[C@H]3Cc4c(-c5c(OC)cc(O)c6c5C[C@H]5[C@H]7C=C(OC)C(=O)C[C@@]67CCN5C)c(OC)cc(O)c4[C@@]2(CCN3C)CC1=O ZINC000150340802 KI Annotated Mild CC1=CC2=C(C(C)C)[C@H](O)C(=O)/C(=C\N[C@H](C)C(=O)O)[C@@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/N[C@@H](C)C(=O)O)C(=O)C(O)=C2C(C)C ZINC000150340808 KI Annotated Mild CC1=CC2=C(C(C)C)[C@H](O)C(=O)/C(=C\N[C@H](C)C(=O)O)[C@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/N[C@@H](C)C(=O)O)C(=O)C(O)=C2C(C)C ZINC000150340811 KI Annotated Mild CC1=CC2=C(C(C)C)[C@@H](O)C(=O)/C(=C\N[C@H](C)C(=O)O)[C@@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/N[C@@H](C)C(=O)O)C(=O)C(O)=C2C(C)C ZINC000150340813 KI Annotated Mild CC1=CC2=C(C(C)C)[C@@H](O)C(=O)/C(=C\N[C@H](C)C(=O)O)[C@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/N[C@@H](C)C(=O)O)C(=O)C(O)=C2C(C)C ZINC000150340816 KI Annotated Mild CC1=C[C@@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3C=C(C)C[C@]21c1ccc(O)nc1C3 ZINC000150342306 KI Annotated Anodyne CC1=C[C@@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(O)nc1C3 ZINC000150342310 KI Annotated Anodyne C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(\C)C(=O)Cc3cccc4c3CC(=O)N[C@H]4N)CC[C@@]2(C)O)[C@@H]1O)[C@H](O)CC=C(C)C ZINC000150342464 KI Annotated Mild in-vitro biogenic C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000150342785 KI Annotated Anodyne in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000150342787 KI Annotated Anodyne in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000150342789 KI Annotated Anodyne in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000150342791 KI Annotated Anodyne in-vitro CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1ccc(O)c(c1)O[C@H](CO)CC#C[C@@H]2NCNC[C@@](C)(O)CC(C)C)CC[C@@H](CO)O5)-c1ccc(O)c2c1[C@H](C4)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C(CNC)=C2 ZINC000150342972 KI Annotated Mild in-vitro biogenic CNCO[C@]1(CNCNC[C@@](C)(O)CC(C)C)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OCCO)c1)CC[C@@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C=C2 ZINC000150343056 KI Annotated Mild in-vitro biogenic CNCO[C@]1(CNCNC[C@@](C)(O)CC(C)C)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000150343064 KI Annotated Mild in-vitro biogenic CNCCCc1ccccc1/C=C/C[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=C[CH+]N=C1 ZINC000150343964 KI Annotated Reactive in-vitro biogenic CCc1ccccc1/C=C/C[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@H]1C1=C[CH+]N=C1 ZINC000150343973 KI Annotated Reactive in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H]1CN[C@@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@H]1C1=C[CH+]N=C1 ZINC000150344012 KI Annotated Reactive in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344401 KI Annotated Mild in-vitro biogenic CCCCCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344524 KI Annotated Mild in-vitro biogenic CNC[C@H](O)c1cc(NC[C@H](C)O)cc([C@@H]2C#C[C@H]3CC(=O)Oc4cc(O)c(cc43)C[C@H]3OC(=O)/C(=C\[C@H](O)Cc4cccc(c4)C[C@@H]4C[C@H](CCC4=O)[C@]3(C)O)C2)c1 ZINC000150344526 KI Annotated Mild in-vitro biogenic CC(C)CCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344545 KI Annotated Mild in-vitro biogenic C[C@]1(O)[C@@H]2CCC(=O)[C@H](Cc3cccc(c3)C[C@H](O)/C=C3/C[C@@H](c4cc(O)cc(CO)c4)C#C[C@H]4CC(=O)Oc5cc(O)c(cc54)C[C@H]1OC3=O)C2 ZINC000150344567 KI Annotated Mild in-vitro biogenic C/C=C1/C[C@H](c2cc(NC[C@H](C)O)cc([C@@H](O)CNC)c2)C#C[C@@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@@H]32)OC1=O ZINC000150344586 KI Annotated Mild in-vitro biogenic CCNCC/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O ZINC000150344633 KI Annotated Mild in-vitro biogenic C/C=C1/C[C@H](c2cc(CO)cc(C[C@H](O)[C@H](C)O)c2)C#C[C@@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@@H]32)OC1=O ZINC000150344643 KI Annotated Mild in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5c6c(c7c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](OC#CCc3cccc5c3CN(CC7=O)C5=O)[C@]4(O)CO)[C@@H]3CCC[C@@H]3C=C6)C=N[C+]2C=C1 ZINC000150344814 KI Annotated Mild in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5c6c(c7c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](OC#CCc3cccc5c3CN(CC7=O)C5=O)[C@]4(O)CO)[C@@H]3CCC[C@@H]3CC6)C=N[C+]2C=C1 ZINC000150344819 KI Annotated Mild in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5cc(C6CCCC6)c6c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](OC#CCc3cccc5c3CN(CC6=O)C5=O)[C@]4(O)CO)C=N[C+]2C=C1 ZINC000150344843 KI Annotated Mild in-vitro biogenic CNCc1cccc2c1CN(CC(=O)c1c(C3CCCC3)cc3cc(OC)c4c(c3c1O)O[C@H]1O[C@H](CO[C@@H](C3=C5C=C(CNCCCCOC)C=C[C+]5N=C3)/C=C/4)[C@@H](O)[C@H](O)[C@]1(O)CO)C2=O ZINC000150344856 KI Annotated Mild in-vitro biogenic COc1cc2c3c(c(C(=O)CN4Cc5ccccc5C4=O)c(O)c2c2c1/C=C/[C@H](C1=C4C=C(CCCO)C=C[C+]4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O)[C@@H]1CCC[C@@H]1C=C3 ZINC000150344880 KI Annotated Mild in-vitro biogenic COCCCCNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5cc(C6CCCC6)c(C(=O)CN6Cc7ccccc7C6=O)c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](O)[C@]4(O)CO)C=N[C+]2C=C1 ZINC000150344890 KI Annotated Mild in-vitro biogenic COc1cc2c3c(c(C(=O)CN4Cc5ccccc5C4=O)c(O)c2c2c1/C=C/[C@H](C1=C4C=CC=C[C+]4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O)[C@@H]1CCC[C@@H]1C=C3 ZINC000150344897 KI Annotated Mild in-vitro biogenic COc1cc2c3c(c(C(=O)CN4Cc5ccccc5C4=O)c(O)c2c2c1/C=C/[C@H](C1=C4C=CC=C[C+]4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O)[C@@H]1CCC[C@@H]1CC3 ZINC000150344898 KI Annotated Mild in-vitro biogenic COc1cc2cc(C3CCCC3)c(C(=O)CN3Cc4ccccc4C3=O)c(O)c2c2c1/C=C/[C@H](C1=C3C=C(CCCO)C=C[C+]3N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O ZINC000150344907 KI Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4C=C(CCCO)C=C[C+]4N=C3)O[C@H](O2)[C@@]1(O)CO ZINC000150344914 KI Annotated Mild in-vitro biogenic COc1cc2cc(C3CCCC3)c(C(=O)CN3Cc4ccccc4C3=O)c(O)c2c2c1/C=C/[C@H](C1=C3C=CC=C[C+]3N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](O)[C@@H]1O ZINC000150344919 KI Annotated Mild in-vitro biogenic C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000150345352 KI Annotated Anodyne CC[C@H]1CC[C@@](O)(c2cccc(Cc3c(O)c4c5c(c3O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)CC#C[C@H](N)CC[C@H](O)Cc3cccc(c3)/C=C/c3c(OC(C)=O)cc(CO)c(c3C5=O)C4=O)c2C=O)C1 ZINC000150345416 KI Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)c(Cc4cccc(C5(O)CCCCC5)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345426 KI Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCN)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3C=O)c(O)c1C2=O ZINC000150345448 KI Annotated Clean in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2(C[C@H]([C@@H]4CNC(=O)C45CCCCC5)C=C[C@H]2CNC)O3)C=C2N=CC=C21 ZINC000150345526 KI Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2(C[C@H]([C@@H]4CNC(=O)C4)C=C[C@H]2CNC2CCCCC2)O3)C=C2N=CC=C21 ZINC000150345543 KI Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2(C[C@H]([C@H]4CNC(=O)C4)CC[C@H]2CNC2CCCC2)O3)C=C2N=CC=C21 ZINC000150345551 KI Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CC=C[C@H]([C@@H]4CNC(=O)C45CCCC5)C2)O3)C=C2N=CC=C21 ZINC000150345559 KI 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)C24CCCCC4)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345577 KI Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@H]2CNC(=O)C24CCCC4)O3)C=C2N=CC=C21 ZINC000150345578 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]34 ZINC000150345860 KI Annotated Reactive in-vitro biogenic C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCO)c(=O)oc5cc1O2)[C@@H]34 ZINC000150345874 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]34 ZINC000150345877 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC=C[C@H]2[C@@H]1CCN(CCCOC)[C@@H]2CC)C5)=N[CH+]C=4 ZINC000150346024 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@@]2(O)CC=C[C@@H]4CN(CCCOC)CC[C@H]42)O3)O1 ZINC000150346030 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@@](O)(CCCCO)C2CCN(CCCOC)CC2)O3)O1 ZINC000150346039 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@H](CC)C1)C3 ZINC000150346119 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1 ZINC000150346147 KI Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c4c2OC[C@H](CO)CCc2cc5c(cc2[C@@H]2C/C(=C/4C(C=O)=C(C(=O)OCC)O3)CCC2=O)=C[CH+]N=5)O1 ZINC000150346162 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1 ZINC000150346193 KI Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OCCCO)/C(=C2\CCC(=O)[C@H](c4ccc5c(c4)=C[CH+]N=5)C2)C(C=O)=C(C(=O)OCC)O3)O1 ZINC000150346230 KI Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OC)/C(=C2\CCC(=O)[C@H](c4ccc5c(c4)=C[CH+]N=5)C2)C(C=O)=C(C(=O)OCC)O3)O1 ZINC000150346275 KI Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OC)/C(=C2\C[C@H](CO)C(=O)[C@@H](c4ccc5c(c4)=C[CH+]N=5)C2)C=C(C(=O)OCC)O3)O1 ZINC000150346288 KI Annotated Mild in-vitro biogenic CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150346957 KI Annotated Mild in-vitro COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@H]7C[C@]78C6=CC(=O)c6[nH]cc(C)c68)cc54)[nH]c13)CCN2C(C)=O ZINC000150347060 KI Annotated Mild in-vitro COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@@H]7C[C@@]78C6=CC(=O)c6[nH]cc(C)c68)cc54)[nH]c13)CCN2C(C)=O ZINC000150347063 KI Annotated Mild in-vitro CC(=O)OC[C@]12Oc3ccc(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C(O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150347296 KI Annotated Mild in-vitro COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@H](C4)[C@H]1C/N=C(\N)N[C@H](C(C)C)CSS[C@H]1CC[C@H](C3)[C@@H](O)CC(=O)CC2 ZINC000150348390 KI Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@]23C#C[C@@H]4CCC[C@@]5(CNCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@H]3O)C[C@H](CCN5)Oc2cc(c(C(O)O)cc2O)C[C@H]14 ZINC000150348786 KI Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@]2([C@H](C)O)C#C[C@@H]3CCC[C@]4(CNCCc5cccc(c5)CC5(CCCCC5)NC(=N)NC2)C[C@@H](CCN4)Oc2cc(c(C(O)O)cc2O)C[C@@H]13 ZINC000150348799 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2([C@H](C)O)C#C[C@@H]3CCC[C@@]4(CNCCSSCC5(CCCCC5)NC(=N)NC2)C[C@H](CCN4)Oc2cc(c(CO)cc2O)C[C@H]13 ZINC000150348805 KI Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#C[C@@H]3CCC[C@H]4C[C@@H](CCN4)Oc4cc(ccc4O)C[C@H]13)CNC(=N)NCN1C[C@H]3C[C@@H](C1)CN(C3)CC21CCCC1 ZINC000150348849 KI Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@@H](C#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+]1C=C34)C1(C#CO2)CCCC1 ZINC000150349001 KI Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4O)CCCCC3)C(CCC3(O)CCCCC3)=C[C@]21C(=O)O ZINC000150350526 KI Annotated Mild in-vitro biogenic COC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)[C@]1(CCC(=O)OC)OC(=O)C[C@]41C)[C@]1(CCC(=O)OC)OC(=O)C[C@]31C ZINC000150350600 KI Annotated Bother C=CC[C@@H]1/C=C(\C)CCOC(=O)OC(=O)CCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150350931 KI Annotated Reactive C=CC[C@@H]1/C=C(/C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150350936 KI Annotated Reactive C=CC[C@H]1/C=C(/C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150350937 KI Annotated Reactive C=CC[C@@H]1/C=C(/C)CCCOC(=O)OC(=O)[C@H]2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150350938 KI Annotated Reactive CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=N[CH+]5)C(Cc5cccc6c5CC(=O)CN6)=C[C@@]3(O)[C@@H]4O)cc3[o+]c(-c4ccc(OCC[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351430 KI Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@@H](C7=NC=N[CH+]7)C7=C(CCc8ccccc8C7)[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351434 KI Annotated Mild in-vitro biogenic CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=N[CH+]6)C(Cc6ccccc6)=C[C@@]4(O)[C@@H]5O)cc4[o+]c(-c5ccc(O[C@H](CO)[C@H](O)[C+]6C=CC(N)=N6)cc5)[cH-]c(=O)c4c3O)CCCC2)c1 ZINC000150351435 KI Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=N[CH+]5)C(Cc5cccc(NC[C@H](C)O)c5)=C[C@@]3(O)[C@@H]4O)cc3[o+]c(-c4ccc(OCC[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351439 KI Annotated Mild in-vitro biogenic CCCCCC1=C[C@]2(O)[C@H](Oc3cc4[o+]c(-c5ccc(O[C@H](CO)[C@H](O)[C+]6C=CC(N)=N6)cc5)[cH-]c(=O)c4c(O)c3OC3(c4cccc(O)c4)CCCC3)O[C@H](C(=O)O)[C@](O)([C@H]1C1=NC=N[CH+]1)[C@H]2O ZINC000150351540 KI Annotated Mild in-vitro biogenic CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=N[CH+]6)C=C[C@@]4(O)[C@@H]5O)cc4[o+]c(-c5ccc(OCC[C+]6C=CC(N)=N6)cc5)[cH-]c(=O)c4c3O)CCCC2)c1 ZINC000150351564 KI Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@](O)(C4(C5=NC=N[CH+]5)CCCCC4)[C@@H](O)[C@H]3O)cc3[o+]c(-c4ccc(OCC[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351576 KI Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)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 ZINC000150351579 KI Annotated Mild in-vitro biogenic CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(CC5=NC=N[CH+]5)[C@@H](O)[C@H]4O)cc4[o+]c(-c5ccc(OCC[C+]6C=CC(N)=N6)cc5)[cH-]c(=O)c4c3O)CCCC2)c1 ZINC000150351589 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)N(C)C)C[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000150352668 KI Annotated Mild in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C1[C@H]4NCC[C@H]5C=Cc6cccc(c6C[C@H]54)CC#C[C@@]13C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352706 KI Annotated Mild in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C1[C@@H]4NCC[C@@H]5C=Cc6cccc(c6C[C@@H]54)CC#C[C@@]14C(=O)OC2=C34)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352722 KI Annotated Mild in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C([C@H]1NCC[C@@H]4C=Cc5ccccc5C[C@H]14)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352740 KI Annotated Anodyne in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C([C@@H]1NCC[C@@H]4C=Cc5ccccc5C[C@@H]41)[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352752 KI Annotated Anodyne in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C1[C@]45CC[C@H](c6ccccc6CC#C[C@]31C(=O)O2)[C@H]4C=CCN5)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352834 KI Annotated Mild in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C1[C@]4(NC)CC[C@@H](C4)c4ccccc4CC#C[C@]31C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352921 KI Annotated Mild in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C1[C@H]4NCC=C[C@H]4Cc4ccccc4CC#C[C@@]13C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352963 KI Annotated Mild in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C1[C@@H](NC)CCc4ccccc4CC#C[C@@]13C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352983 KI Annotated Mild in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C([C@H]1NCC=C[C@@H]1Cc1ccccc1)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150353007 KI Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CC(Cc4ccncc4)=C([C@H](CCc4ccccc4)NC)[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150353023 KI Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C([C@H](CCc1ccccc1)NC)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150353030 KI Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000150353338 KI Annotated Mild in-vitro biogenic CN[C@H]1CC#C[C@H](C(=O)O)C(=O)OC[C@H]2O[C@@H](OC[C@H]1N)[C@H](OOc1cc3c(cc1Cc1cc(O)cc(CC4CCCCC4)c1)OC[C@@H]1c4cc5c(c(CC(C)C)c4O[C@H]31)OCO5)[C@@H](O)[C@@H]2O ZINC000150353567 KI Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cc(O)cc(CC3CCCCC3)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4 ZINC000150353721 KI Annotated Reactive in-vitro biogenic CCc1cc(O)cc([C@H]2/C=C\O[C@H]3[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](OCCN)[C@@H]3OOc3cc4c(cc32)OC[C@@H]2c3cc5c(c(CC(C)C)c3O[C@H]42)OCO5)c1 ZINC000150353742 KI Annotated Reactive in-vitro biogenic Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@H]4c3cc4c(c(O)c3O)O[C@H](C3CCC(O)CC3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000150353772 KI Annotated Clean in-vitro biogenic Oc1ccc([C@H]2Oc3c(cc([C@H]4c5ccc(O)c(O)c5O[C@H](c5ccc(O)cc5)[C@@H]4O)c(O)c3O)[C@@H](c3cc4c(c(O)c3O)O[C@H](C3CCC(O)CC3)[C@H](O)[C@@H]4O)[C@@H]2O)cc1 ZINC000150353777 KI Annotated Clean in-vitro biogenic CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)COc2cc3c(c(OC)c2[C@@]1(O)[C@H](O)c1ccc(OC)cc1)OCO3 ZINC000150354325 KI Annotated Anodyne in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@H](CCc4ccccc4)C[C@]4(C(=O)/C=C/c5cc(O)c(O)cc5CO)CC[C@H]2[C@@]3([C@H](CO)NC2CCCCC2)O4)cc1O ZINC000150355046 KI Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@H](CCc4ccccc4)C[C@@]4(C(=O)/C=C/c5cc(O)c(O)cc5CO)O[C@]3(CNC3CCCCC3)[C@@H]2C[C@@H]4CO)cc1O ZINC000150355059 KI Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@@H](CCc4ccccc4)C[C@@H](C(=O)/C=C/c4cc(O)c(O)cc4CO)O[C@]3(CNC3CCCC3)C2)cc1O ZINC000150355085 KI Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@H](CCc4ccccc4)C[C@@]4(C(=O)/C=C/c5ccc(O)c(O)c5)O[C@]3(CNC3CCCC3)[C@@H]2C[C@@H]4CO)cc1O ZINC000150355116 KI Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@@H](CCc4ccccc4)C[C@@]4(C(=O)/C=C/c5ccc(O)c(O)c5)CC[C@H]2[C@H]3O4)cc1O ZINC000150355155 KI Annotated Mild in-vitro biogenic Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)[C@@H]4c3cc4c(c(O)c3O)O[C@H](C3CCC(O)CC3)[C@@H](O)[C@@H]4O)[C@@H]2O)cc1 ZINC000150356485 KI Annotated Clean in-vitro biogenic C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000150357952 KI Annotated Mild in-vitro biogenic COC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc3c(c(OC)c2C(=O)[C@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@@H]1c1ccccc1)OCO3 ZINC000150358119 KI Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](CC[C@H]2CCCC3(CCCC3)CC[C@@](O)(CC(=O)O)CN[C@@]3(C)C[C@H](N)N[C@H](Cc4cccc(c4)C2)C3)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000150358655 KI Annotated Mild in-vitro biogenic C[C@H]1[C@H](O)CC[C@H]2C[C@@H]([C@@H]3CCCCCC[C@@](O)(CC(=O)O)CN[C@@]4(C)C[C@@H](N)N[C@H](Cc5cccc(c5)C3)C4)C=CN21 ZINC000150359060 KI Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](OC(C)=O)[C@H](c2ccccc2)N(C)C)C[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000150361473 KI Annotated Mild in-vitro biogenic [O-][n+]1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)n2)cc1 ZINC000150371763 KI Annotated Anodyne Cc1cc(SCC2=C(C(=O)O)N3C[C@@H](NC(=O)CSc4c(Cl)cc(/C=C/C(=O)NCC(=O)O)cc4Cl)[C@H]3SC2)cc(C)[n+]1CCC[N+]1(C)CCOCC1 ZINC000150377731 KI Annotated Bother C/C(=N\O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/O)c3)S2(=O)=O)c1 ZINC000150522017 KI Annotated Mild CC1(C)S[C@H]([C@@H](COC(=O)c2ccccc2)NC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@@H](COC(=O)c2ccccc2)NC(=O)Cc2ccccc2)SC1(C)C ZINC000150522285 KI Annotated Anodyne CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150522311 KI Annotated Anodyne CCNC(=O)[C@@H](NC(=O)c1ccccc1Oc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Oc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150522317 KI Annotated Anodyne CCNC(=O)[C@@H](NC(=O)c1ccccc1Nc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Nc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150522319 KI Annotated Anodyne CC(C)C[C@@]1(C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)NC=C([C@@H](Cc2ccccc2)C(N)=O)C1=O ZINC000150522397 KI Annotated Mild CC(C)C[C@@]1(C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCOC3)C2=O)NC=C([C@@H](Cc2ccccc2)C(N)=O)C1=O ZINC000150522575 KI Annotated Mild C=CC[C@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150530441 KI Annotated Reactive CC1(C)Oc2ccc3cc(CN)c(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000150530941 KI Annotated Anodyne O=C(NCC#Cc1ccc2ncc(N[C@@H]3CC[C@@H](N4CCN(CC5CC5)CC4)CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000150532395 KI Annotated Mild O=C(NCC#Cc1ccc2ncc(N[C@@H]3CC[C@@H](N4CCN(CC5CC5)CC4)CC3)nc2c1)c1cccn([C@H](CO)c2cccc(F)c2)c1=O ZINC000150532399 KI Annotated Mild O=C(NCC#Cc1ccc2ncc(N[C@@H]3CC[C@@H](N4CCN(CC5CC5)CC4)CC3)nc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O ZINC000150532400 KI Annotated Mild COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1 ZINC000150536945 KI Annotated Mild Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)C(O)=C2C(C)C ZINC000150538036 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150540750 KI Annotated Mild COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC(=O)/C(=C/c4ccccc4)c4ccccc4)cc3)C[C@@H]1[C@@H]2C(=O)OC ZINC000150542190 KI Annotated Anodyne COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC(=O)/C(=C/c4ccccc4)c4ccccc4)cc3)C[C@@H]1[C@@H]2C(=O)OC ZINC000150542193 KI Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CN/C=C3/C(=O)C[C@H](Cl)C3=O)cc1Br)[C@@H]2O ZINC000150543947 KI Annotated Reactive COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN/C=C3/C(=O)C[C@H](Cl)C3=O)cc1Br)[C@@H]2O ZINC000150543951 KI Annotated Reactive COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CN/C=C3/C(=O)C[C@@H](Cl)C3=O)cc1Br)[C@@H]2O ZINC000150543953 KI Annotated Reactive COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN/C=C3/C(=O)C[C@@H](Cl)C3=O)cc1Br)[C@@H]2O ZINC000150543955 KI Annotated Reactive COCCOCCOCCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c(OCCOCCOCCOC)c1OCCOCCOCCOC ZINC000150544534 KI Annotated Reactive COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=C3C(=O)C=CC3=O)cc1Br)[C@H]2O ZINC000150544538 KI Annotated Mild COc1cccc(C(=O)O[C@H]2[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)C(C)=C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]42C3(C)C)c1 ZINC000150544747 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150547535 KI Annotated Mild C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)[C@](C)(OC(C)=O)C/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000150547992 KI Annotated Mild Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCS(=O)(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCS(=O)(=O)O)C(=O)C(O)=C2C(C)C ZINC000150549968 KI Annotated Mild CC1(C)Oc2ccc3cc(CO)c(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000150550271 KI Annotated Anodyne Cc1cc(=O)oc2c3c(c(CN)cc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000150551448 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](NC)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150553104 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](NC)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150553111 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150554517 KI Annotated Mild COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000150554611 KI Annotated Clean C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CNC)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150554909 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](CNC)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150554918 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@H]1O[C@@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000150555398 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000150555405 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4cnc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150555876 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(NC)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150556156 KI 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/C=C/c4ccccc4)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000150556761 KI Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000150557257 KI Annotated Mild C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@@](C)(O)/C5=C\C=N/OCC)c(C)c4CCC(=O)N(CC(=O)O)CC(=O)O)c(CCC(=O)N(CC(=O)O)CC(=O)O)c3C ZINC000150557780 KI Annotated Mild C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1 ZINC000150559492 KI Annotated Clean C[C@H](NC(=O)c1ccc(N2[C@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1 ZINC000150559496 KI Annotated Clean CN1CCN(CCOCCn2c(=O)c3ccc4c5c(N6CCCCC6)cc6c(=O)n(CCOCCN7CCN(C)CC7)c(=O)c7ccc(c8c(N9CCCCC9)cc(c2=O)c3c48)c5c76)CC1 ZINC000150559678 KI Annotated Bother C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N)CC5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150560031 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150560776 KI Annotated Mild C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NC4CCC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1 ZINC000150561340 KI Annotated Clean C[C@H](NC(=O)c1ccc(N2[C@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(NC4CCC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1 ZINC000150561348 KI Annotated Clean CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 ZINC000150561526 KI Annotated Anodyne CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C12CC3C[C@](C)(C1)C[C@](C)(C3)C2 ZINC000150561531 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)[C@@H]([C@@H]2c4cc(C)cc(O)c4C(=O)c4c(O)cc(O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000150561553 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4ncco4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150562323 KI Annotated Mild CC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C)C(=O)N1C ZINC000150562892 KI Annotated Anodyne C=C1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000150564278 KI Annotated Mild C=C1C(=O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@]21c1cc(=O)c2c(O)cc(OC)cc2o1 ZINC000150565577 KI Annotated Mild CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCCCC[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150567221 KI Annotated Anodyne O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1 ZINC000150569111 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)NC2=O)cc1Cl ZINC000150570804 KI Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CNC(=O)NCc2ccccc2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000150570919 KI Annotated Mild Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(CNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)cc3)SCC4)sc2c1 ZINC000150571293 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CN)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150571321 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](CN)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150571326 KI Annotated Mild CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000150571796 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150572125 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCOCC5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150572779 KI Annotated Mild CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@H]2N[C@@H]([C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150572793 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCN[C@H](C)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150573859 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCN[C@@H](C)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150573863 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150574015 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N(C)C)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150574488 KI Annotated Mild COCC/N=C1/OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1[C@H]3C ZINC000150574882 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC[C@H](N)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150574939 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC[C@@H](N)C5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150574945 KI Annotated Mild CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3[C@H]3SCC(=O)N3c3ccccc3)c(=O)oc2c1 ZINC000150579373 KI Annotated Mild CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3[C@@H]3SCC(=O)N3c3ccccc3)c(=O)oc2c1 ZINC000150579375 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C3/C(=O)Nc4ccc(C#CCNC(=O)OCc5ccccc5)cc43)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150580625 KI Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@@]2=O ZINC000150581723 KI Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@]2=O ZINC000150581725 KI Annotated Mild CN1CCN(Cc2c(O)on[n+]2-c2ccc(Cc3ccc(-[n+]4noc(O)c4CN4CCN(C)[C@H](c5ccccc5)C4)cc3)cc2)C[C@@H]1c1ccccc1 ZINC000150582534 KI Annotated Anodyne O=C(Cc1ccccc1)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc([C@H](O)/C(=N/NC(=O)Cc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 ZINC000150582655 KI Annotated Reactive O=C(Cc1ccccc1)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc([C@@H](O)/C(=N/NC(=O)Cc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 ZINC000150582659 KI Annotated Reactive CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccc(I)cc1I ZINC000150583535 KI Annotated Anodyne COC(=O)c1cccc([N+](=O)[O-])c1C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@]2(Cl)C(=O)OC[C@H]12)OCO3 ZINC000150583993 KI Annotated Bother C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000150584923 KI Annotated Mild COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCCCCCOc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585787 KI Annotated Anodyne COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCCCCCOc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585791 KI Annotated Anodyne COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCCCCCOc2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585796 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(S(=O)(=O)C[C@@]35CC[C@H](C(=O)C3)C5(C)C)[C@H](C(=O)O)C4)cccc12 ZINC000150585914 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(S(=O)(=O)C[C@]35CC[C@@H](C(=O)C3)C5(C)C)[C@H](C(=O)O)C4)cccc12 ZINC000150585920 KI Annotated Anodyne C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)COP(=O)(O)O)c1ccc(F)cc1F ZINC000150586606 KI Annotated Mild C/C1=C\[C@@H](OC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150591019 KI Annotated Reactive C/C1=C\[C@@H](OC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000150591022 KI Annotated Reactive CC1=C(CC(=O)OCCOCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000150591436 KI Annotated Anodyne CC1=C(CC(=O)OCCOCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000150591441 KI Annotated Anodyne CC1=C(CC(=O)OCCOCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 ZINC000150591457 KI Annotated Anodyne CC1=C(CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000150591463 KI Annotated Mild CC1=C(CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000150591466 KI Annotated Mild CC1=C(CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 ZINC000150591476 KI Annotated Mild CC(=O)O[C@@]1([C@@H]2C(C)=C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(F)c2)C3(C)C)CO[C@H]1CCO ZINC000150591645 KI Annotated Mild CC1=C(CC(=O)OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 ZINC000150591901 KI Annotated Anodyne CC1=C(CC(=O)OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 ZINC000150591916 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150592660 KI Annotated Mild CC(=O)O[C@@]1([C@@H]2C(C)=C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(F)c2)C3(C)C)CO[C@@H]1CCO ZINC000150592667 KI Annotated Mild COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@H]7C[C@]78C6=CC(=O)c6ccccc68)cc54)[nH]c13)CCN2C(N)=O ZINC000150592885 KI Annotated Mild NC1=NC(=O)[C@@H]2N=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCSSCCCCCCC(=O)Nc4ncc(-c5ccccc5)s4)C(=O)O)cc3)C=NC2=N1 ZINC000150592993 KI Annotated Reactive NC1=NC(=O)[C@H]2N=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCSSCCCCCCC(=O)Nc4ncc(-c5ccccc5)s4)C(=O)O)cc3)C=NC2=N1 ZINC000150592996 KI Annotated Reactive NC(=O)c1c(F)ccc(O[C@H](COC(=O)Nc2nnn[nH]2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000150593702 KI Annotated Anodyne NC(=O)c1c(F)ccc(O[C@@H](COC(=O)Nc2nnn[nH]2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000150593708 KI Annotated Anodyne C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@]3(O)OC[C@@]1(C)C(=C3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000150593968 KI Annotated Mild C=C1[C@@H](OC(=O)[C@@H](O)[C@H](O)c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000150594313 KI Annotated Mild O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(=O)cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)o1 ZINC000150594334 KI Annotated Anodyne O=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c(ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCNCCOCCO4)OCCOCCNCCOCCO5 ZINC000150594340 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCN(C)CC5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150594929 KI Annotated Mild CCC(=O)O[C@@H]1[C@@](F)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F ZINC000150595085 KI Annotated Anodyne CCC(=O)O[C@@H]1[C@@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F ZINC000150595086 KI Annotated Anodyne COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@@H]7C[C@@]78C6=CC(=O)c6ccccc68)cc54)[nH]c13)CCN2C(N)=O ZINC000150595428 KI Annotated Mild O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@H](OC(=O)C[C@@H](O)CCc1ccc(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O3 ZINC000150596430 KI Annotated Clean O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](OC(=O)C[C@@H](O)CCc2ccc(O)c(O)c2)C3)O1 ZINC000150596432 KI Annotated Clean CC(=O)O[C@@]1([C@H]2C(C)=C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO ZINC000150596552 KI Annotated Mild COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1[C@H]3C[C@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597185 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1[C@@H]3C[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597187 KI Annotated Anodyne Cc1ccc(C2=NO[C@H]3C(=O)N(c4ccc(Cc5ccc(N6C(=O)[C@H]7ON=C(c8ccc(C)cc8)[C@H]7C6=O)cc5)cc4)C(=O)[C@@H]23)cc1 ZINC000150597188 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3C[C@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597751 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3C[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597755 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@@H]3C[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597761 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@@H]3CC[C@@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597792 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1[C@@H]3CC[C@@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597794 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1[C@@H]3CC[C@@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597796 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1[C@@H]3CC[C@@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150597798 KI Annotated Anodyne CC(C)C[C@@H]1NC(=O)CN(Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CN(Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCCN)NC(=O)CN(CCCCN)NC1=O ZINC000150597839 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598257 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598263 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1C[C@@H]3CC[C@@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598270 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C[C@@H]3CC[C@@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598277 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC(O)(C3CC3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598392 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1CC(O)(C3CC3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598393 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1CC(O)(C3CC3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598395 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1CC(O)(C3CC3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000150598397 KI Annotated Anodyne O=C(NCCN(CCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1)CCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1 ZINC000150598402 KI Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](C(=O)N1CCN(c3ncccn3)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO ZINC000150601235 KI Annotated Mild CC(C)/N=C(/NCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCN/C(=N\C(C)C)NC(C)C)nn5)nc4c3n2)nn1)NC(C)C ZINC000150601382 KI Annotated Mild O=C1[C@H]2C(c3ccccc3F)=NO[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON=C(c5ccccc5F)[C@H]4C3=O)cc2)cc1 ZINC000150601407 KI Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1 ZINC000150601544 KI Annotated Mild CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)[C@H]([C@H]2c4cc(C)cc(O)c4C(=O)c4c(O)cc(O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000150601711 KI Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1 ZINC000150601926 KI Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(c3ncccn3)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC ZINC000150601986 KI Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(c2ncccn2)CC1)C(=O)OC ZINC000150602089 KI Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(c2ncccn2)CC1)C(=O)OC ZINC000150602115 KI Annotated Mild N#Cc1c(NC(=O)c2cc(OCCNC(=O)C(F)(F)F)ccc2Cl)sc2c1CCN(Cc1ccc(-n3cnnn3)cc1)C2 ZINC000150602129 KI Annotated Mild COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1 ZINC000150602213 KI Annotated Mild CCCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5ccccc5C4)C[C@H]2C(=O)N3)CC1 ZINC000150602340 KI Annotated Anodyne CC(=O)O[C@@]1([C@@H]2C(C)=C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(F)c2)C3(C)C)CO[C@@H]1CCO ZINC000150602459 KI Annotated Mild COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)N1CCN(c3ncccn3)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO ZINC000150602729 KI Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(C(F)(F)F)c4C3)CN2C1=O ZINC000150602787 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(C(F)(F)F)c4C3)CN2C1=O ZINC000150602842 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cc(C(F)(F)F)ccc4C3)CN2C1=O ZINC000150603941 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)[C@@H]([C@H]2c4cc(C)cc(O)c4C(=O)c4c(O)cc(O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000150605869 KI Annotated Anodyne C=CCCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CCOCCOCC(=O)OC)C(C)C)C(C)C)C(C)C ZINC000150606755 KI Annotated Mild C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O ZINC000150608611 KI Annotated Mild COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CNc1nnc(C)s1 ZINC000150609170 KI Annotated Mild C/C1=C\[C@@H](OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609932 KI Annotated Reactive C/C1=C\[C@@H](OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000150609935 KI Annotated Reactive C/C1=C\[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609943 KI Annotated Reactive COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)OC(C)=O)ccc2c1 ZINC000150610444 KI Annotated Mild COc1ccc([C@]2(C(=O)O)Oc3cc4c(c(OC)c3C(=O)[C@H](C(=O)N3CCC[C@H]3NC(=O)C(C)C)[C@H]2c2ccccc2)OCO4)cc1 ZINC000150611369 KI Annotated Anodyne COc1ccc([C@]2(C(=O)O)Oc3cc4c(c(OC)c3C(=O)[C@H](C(=O)N3CCC[C@@H]3NC(=O)C(C)C)[C@H]2c2ccccc2)OCO4)cc1 ZINC000150611371 KI Annotated Anodyne COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)/C=C\CNC(=O)[C@H](C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C ZINC000150611588 KI Annotated Reactive COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)NCCCCCCNC(=O)CCCC[C@@H]4SC[C@H]5NC(=O)N[C@@H]54)(C2)[C@@H]13 ZINC000150611748 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12 ZINC000150612119 KI Annotated Anodyne COc1ccc(N2C(=O)CC(=O)N(C(=O)CCCCCCCCC(=O)N3C(=O)CC(=O)N(c4ccc(OC)cc4)C3=S)C2=S)cc1 ZINC000150617935 KI Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](C)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000150627947 KI Annotated Clean COC1=CC(=O)C([C@@H]2COc3cc(O)ccc3[C@H]2c2cc([C@H]3COc4cc(O)ccc4C3)c(O)cc2OC)=CC1=O ZINC000153367804 KI Annotated Mild C=CC1=C(C)C(=O)N/C1=C\C1=NC2=Cc3c(C)c(CCC(=O)O)c(/C=C4\NC(=O)C(C)=C4CCC(=O)O)n3CCC2=C1C ZINC000154877579 KI Annotated Anodyne O=C(NCCn1c(-c2ccncc2)nc2ccccc21)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1 ZINC000015934843 KI Annotated Anodyne O=C(NCCn1c(C(F)(F)F)nc2ccccc21)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1 ZINC000015934856 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C ZINC000015935644 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C ZINC000015935729 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C ZINC000015935732 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4ccccc4)C(=O)N23)cc1 ZINC000015935783 KI Annotated Anodyne CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Br)cc1)N1C(=O)N(c3ccccc3)C(=O)[C@@]21C ZINC000015936629 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C ZINC000015936666 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C ZINC000015936682 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C ZINC000015936685 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C ZINC000015936689 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C ZINC000015936699 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C ZINC000015936703 KI Annotated Anodyne NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015937446 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015937448 KI Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000015937461 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000015937463 KI Annotated Clean Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937528 KI Annotated Clean Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937529 KI Annotated Clean CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3Cl)c(C(=O)NCc3ccccc3)c2)OC1(C)C ZINC000015952714 KI Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3Cl)c(C(=O)NCc3ccccc3)c2)OC1(C)C ZINC000015952716 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C2CCN(Cc4ccccc4)CC2)C(=O)[C@@]31C ZINC000015956204 KI Annotated Mild CCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000015962787 KI Annotated Anodyne CCOc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000015962789 KI Annotated Anodyne CCOc1cc(/C=N\N=C(/N)c2nonc2N)cc(Br)c1OCc1cccc2ccccc12 ZINC000015985568 KI Annotated Mild COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=C3C(=O)C=CC3=O)cc1Br)[C@@H]2O ZINC000155655594 KI Annotated Mild C=CC1=C(C)/C(=C/C2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C=O)c5CC)c(C)c4C(=O)[C@H]3C(=O)OC)[C@H](CCC(=O)O)[C@H]2C)NC1=O ZINC000156245314 KI Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1 ZINC000156310148 KI Annotated Anodyne COC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc3c(c(OC)c2C(=O)[C@@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@@H]1c1ccccc1)OCO3 ZINC000156621284 KI Annotated Anodyne COC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc3c(c(OC)c2C(=O)[C@@H](C(=O)N2CCC[C@@H]2NC(=O)C(C)C)[C@@H]1c1ccccc1)OCO3 ZINC000156621426 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5ncc(Br)cn5)CC4)c2C3=O)cc1OC ZINC000158636156 KI Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000159940478 KI Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000159940614 KI Annotated Anodyne Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2)cc1 ZINC000016050305 KI Annotated Anodyne aggregator O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000016052392 KI Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1([N+](=O)[O-])C=C3c4ccccc4N(C(=O)c4ccccc4)C32[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000160478150 KI Annotated Bother CCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(O)cc2O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc(O)c1C(=O)O ZINC000160563700 KI Annotated Mild C/C1=C2/N=C(/C=C3\N/C(=C\c4[nH]c(c(CCC(=O)O)c4CC(=O)O)Cc4[nH]c1c(CC(=O)O)c4CCC(=O)O)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O ZINC000160962486 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000160985447 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000161183232 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@@H]1C2(C)C ZINC000161386211 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl ZINC000161748113 KI Annotated Anodyne COC(=O)Cc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CC(=O)OC)c(C)c4CC(=O)OC)c(C(=O)OC)c3CC(=O)OC ZINC000162106932 KI Annotated Anodyne CCC[C@@H]1OC(=O)[C@H](C)CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000162293576 KI Annotated Anodyne COC(=O)c1cc(OC)c(O)c2occ(-c3c(C(C)=O)cc4c(=O)c5c(C(=O)OC)cc(OC)c(O)c5oc4c3C(C)=O)c(=O)c12 ZINC000162306729 KI Annotated Bother COc1c2c(c3c(c1OC)[C@@]1(OC)C4=C(C(=O)[C@@H](OC)[C@@]1(OC)O3)[C@H](O)C[C@@H](c1ccccc1)O4)[C@H](O)C[C@@H](c1ccccc1)O2 ZINC000162348423 KI Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000162425758 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)C[C@H](c1ccccc1)N(C)C ZINC000162463019 KI Annotated Anodyne C=CCO[C@@H]1[C@@H](OC(=O)CCC)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000162481239 KI Annotated Mild CCC(=O)N[C@@H](CO)COc1ccc([C@@H](O)CNC(=O)[C@@H](O)CCC[C@H](O)[C@H]2O[C@H]2CCCCCCC[C@H](O)CCCCCCCCCCCCOC[C@@H](N)CO)cc1 ZINC000162774128 KI Annotated Anodyne CC(=O)N[C@@H](CO)COc1ccc([C@@H](O)CNC(=O)[C@@H](O)CCC[C@H](O)[C@H]2O[C@H]2CCCCCCC[C@H](O)CCCCCCCCCCCCOC[C@@H](N)CO)cc1 ZINC000162988860 KI Annotated Anodyne CC(=O)N[C@@H](CO)COc1ccc([C@@H](O)CNC(=O)[C@@H](O)CCC[C@H](O)[C@@H](O)[C@H](Cl)CCCCCCC[C@H](O)CCCCCCCCCCCCOC[C@@H](N)CO)cc1 ZINC000162989100 KI Annotated Reactive C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@@]3(O)OC[C@]1(C)C(=C3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000163182322 KI Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163334644 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163334766 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H](C)CC)/N=C1/NC(=CS1)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CC1 ZINC000163347536 KI Annotated Anodyne in-vivo COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCc2ccc(C(=O)OCCOCCN3CCNCC3)cc2)cs1 ZINC000163348979 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000163361749 KI Annotated Mild CCCCN(CCCC)CCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000163361885 KI Annotated Mild COc1cccc(C(=O)O[C@H]2[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)/C(C)=C(\O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1 ZINC000163365567 KI Annotated Mild CCCCN(CCCC)CCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000163373037 KI Annotated Mild CCCCN(CCCC)CCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000163373168 KI Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 ZINC000163373302 KI Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 ZINC000163373437 KI Annotated Mild CCCCN(CCCC)CCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000163375386 KI Annotated Mild CCCCN(CCCC)CCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000163375507 KI Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1 ZINC000163383840 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1 ZINC000163383959 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000163384778 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000163384879 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1 ZINC000163385741 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1 ZINC000163385855 KI Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)NCCCN2CCCC2)cc1 ZINC000163390241 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)NCCCN2CCCC2)cc1 ZINC000163390362 KI Annotated Mild CC(=O)O[C@@]1([C@@H]2/C(C)=C(\O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(F)c2)C3(C)C)CO[C@@H]1CCO ZINC000163392618 KI Annotated Mild COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163395062 KI Annotated Mild COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163395174 KI Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OC[C@@H]2CCCN2C)cc1 ZINC000163395541 KI Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OC[C@@H]2CCCN2C)cc1 ZINC000163395645 KI Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OC[C@H]2CCCN2C)cc1 ZINC000163395758 KI Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OC[C@H]2CCCN2C)cc1 ZINC000163395885 KI Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000163397415 KI Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000163397531 KI Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000163397936 KI Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000163398048 KI Annotated Mild NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(Nc1ccc(I)cc1)n2CCc1cccc(F)c1 ZINC000163399387 KI Annotated Anodyne CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000163402344 KI Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000163402475 KI Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000163408092 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000163408213 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCCCN(C)C)cs1 ZINC000163408603 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCCCN(C)C)cs1 ZINC000163408728 KI Annotated Anodyne CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000163409118 KI Annotated Anodyne CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000163409242 KI Annotated Anodyne CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000163410201 KI Annotated Anodyne CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000163410308 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCc2ccccn2)cs1 ZINC000163410735 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCc2ccccn2)cs1 ZINC000163410863 KI Annotated Anodyne C=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NCCCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000163418113 KI Annotated Mild CC(=O)O[C@@]1([C@@H]2/C(C)=C(\O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(F)c2)C3(C)C)CO[C@@H]1CCO ZINC000163460741 KI Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000163470522 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000163470655 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000163470777 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000163470896 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000163473920 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000163474010 KI Annotated Anodyne O=C(N[C@@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163476739 KI Annotated Anodyne O=C(N[C@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163476840 KI Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000163504533 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000163504672 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 ZINC000163505602 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 ZINC000163505698 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCC2CCCCC2)cc1 ZINC000163513106 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCC2CCCCC2)cc1 ZINC000163513204 KI Annotated Mild COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC ZINC000163513870 KI Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC ZINC000163513968 KI Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000163514103 KI Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000163514211 KI Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000163516817 KI Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000163516933 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163517077 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163517193 KI Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCC3=CCCCC3)cs2)c1 ZINC000163517874 KI Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCC3=CCCCC3)cs2)c1 ZINC000163517983 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 ZINC000163523051 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 ZINC000163523161 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000163524196 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000163524316 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 ZINC000163525236 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 ZINC000163525362 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163532247 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163532369 KI Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163590912 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163591029 KI Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163592774 KI Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163592890 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163601161 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163601309 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CCOC)C1CC1 ZINC000163754978 KI Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000163763913 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000163925810 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000163925952 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000163926069 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000163926194 KI Annotated Anodyne C/C1=C/[C@@H](OC(=O)c2cnc3ccccc3n2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000163961779 KI Annotated Reactive CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccn5)c(Cl)cc4Cl)sc3c2)CC1 ZINC000163995930 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164214299 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164214418 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164214529 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164214645 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164233730 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164233835 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164233920 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000164233998 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000164238074 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000164238193 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000164238308 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000164238431 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000164268182 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000164268299 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000164268422 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000164268552 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000164276032 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CC[C@@H](F)C1 ZINC000164276895 KI Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000164287924 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164444817 KI Annotated Anodyne O=C(NCCCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164444945 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164445062 KI Annotated Anodyne O=C(NCCCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164445208 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000164447105 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164515413 KI Annotated Anodyne O=C(NCCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164515526 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164515651 KI Annotated Anodyne O=C(NCCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164515775 KI Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCCCNC(=O)OCc2ccccc2)cc1 ZINC000164580008 KI Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCCCNC(=O)OCc2ccccc2)cc1 ZINC000164580120 KI Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCCCNC(=O)OCc2ccccc2)cc1 ZINC000164580238 KI Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCCCNC(=O)OCc2ccccc2)cc1 ZINC000164580362 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164580537 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164580654 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164580745 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164580830 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)Nc1nc(cs1)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000164609249 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000164614146 KI Annotated Mild CCn1c(N2CCN(CCN3CCNCC3)CC2)nc2c(Br)c(Br)c(Br)c(Br)c21 ZINC000164734203 KI Annotated Anodyne C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CC[S@@](=O)C3)c2)c1)c1ccc2c(c1)OCOC2 ZINC000164814912 KI Annotated Anodyne C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CC[S@](=O)C3)c2)c1)c1ccc2c(c1)OCOC2 ZINC000164815134 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000164879117 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000164879232 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000164879347 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000164879459 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164924945 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164925073 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164925189 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164925315 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164975945 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164976062 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164976186 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164976312 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165122615 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165122734 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165122852 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165122955 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165167758 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165167879 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165167994 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165168113 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165168267 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165168381 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165168526 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165168652 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165202320 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165202433 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165202553 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165202656 KI Annotated Anodyne CC(C)[C@H]1CN(CC[C@@H]2CCCN(C)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000165213250 KI Annotated Anodyne CC(C)[C@H]1CN(CC[C@H]2CCCN(C)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000165213379 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165230280 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165230426 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165230531 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165230648 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165233145 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165233268 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165233387 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165233517 KI Annotated Anodyne O=C1OC[C@H](c2ccc(C(F)(F)F)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 ZINC000165236950 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165267379 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165267505 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165267623 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165267748 KI Annotated Anodyne CC(C)[C@H]1CN(C[C@H]2CCCN2C(C)C)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 ZINC000165284513 KI Annotated Anodyne COC(=O)N1C[C@@]23COC[C@@]2(C1)CN(C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)N(C)C)cc4n1C2)C3 ZINC000165402305 KI Annotated Anodyne COC(=O)N1C[C@]23COC[C@@]2(C1)CN(C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)N(C)C)cc4n1C2)C3 ZINC000165402421 KI Annotated Anodyne COC(=O)N1C[C@]23COC[C@]2(C1)CN(C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)N(C)C)cc4n1C2)C3 ZINC000165402559 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@]34COC[C@@]3(C1)CN(S(=O)(=O)C(C)C)C4)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000165413802 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@]34COC[C@]3(C1)CN(S(=O)(=O)C(C)C)C4)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000165413935 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@]34COC[C@]3(C1)CN(S(=O)(=O)C(C)C)C4)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000165414080 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165515022 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165515142 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165532494 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165532628 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165532746 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165532878 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165534044 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165534197 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165534328 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165534454 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165535631 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165535776 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165535910 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165536041 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165573607 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165573729 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165573874 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165574007 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165628114 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165628236 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165628368 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165628495 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165641381 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165641520 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165641649 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165641777 KI Annotated Mild CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000165663989 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000165664098 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000165664221 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000165664341 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165680972 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165681084 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165681173 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165681281 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165696525 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165696639 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165696779 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165696906 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165702237 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165702361 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165702496 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165702648 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165720109 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165720227 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165720370 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165720503 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000165734030 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000165734173 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165738419 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165738547 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165738657 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)/C(S)=N/c1cccc(C)c1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165738785 KI Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000165746307 KI Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000165746435 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000165749787 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000165749868 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000165749980 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000165750088 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165756862 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165756985 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165757126 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165757259 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165771202 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165771288 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000165772755 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000165772870 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)c1 ZINC000165779078 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)c1 ZINC000165779207 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165786023 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165786147 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165786276 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000165786402 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165825067 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165825194 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165825317 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165825453 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165827624 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165827754 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165827886 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165828020 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165828177 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165828300 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165828435 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165828555 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165882373 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165882500 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165882623 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165882751 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165932598 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165932723 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165932844 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165932977 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O ZINC000166024692 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)[C@H](C)CNC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000166290093 KI Annotated Anodyne CC(=O)Oc1cccc(CN2CCO[C@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)c1 ZINC000166292047 KI Annotated Anodyne CC(=O)Oc1cccc(CN2CCO[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)c1 ZINC000166292161 KI Annotated Anodyne CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C ZINC000166528368 KI Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1([N+](=O)[O-])C=C3c4ccccc4N(C(=O)c4ccccc4)C32[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000167109039 KI Annotated Bother O=C(NCc1cnco1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167285857 KI Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(C(F)(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167308372 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000167377532 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N4CCC(C)CC4)C3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167391830 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N4CCC(C)CC4)C3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167391947 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167398432 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)COC4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167411772 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167412496 KI Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CC[C@@H](N(C)C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167422246 KI Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167423331 KI Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCC(CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167423714 KI Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN(CCC#N)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167424365 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC([C@@H](C)O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000167426791 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC([C@H](C)O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000167426921 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(C(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167436563 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167438422 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC([C@@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167441352 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC([C@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167441425 KI Annotated Mild Cc1nnc(CNC(=O)[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)o1 ZINC000167444981 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)o1 ZINC000167445097 KI Annotated Anodyne CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)cn1 ZINC000167450296 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(CN(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167457490 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4cc(C)no4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167463136 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464001 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167471296 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167472249 KI Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167475948 KI Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CN(C)C4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167479697 KI Annotated Mild O=C(NCc1ccccn1)[C@H](O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167557552 KI Annotated Anodyne CCn1cc(Nc2nc(-c3cccc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cn1 ZINC000167721574 KI Annotated Anodyne O=C(NC[C@@H]1CCCC[C@H]1O)[C@H](O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167853001 KI Annotated Anodyne CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5cccnc5)n4)c3)sc2C1 ZINC000167962742 KI Annotated Anodyne CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1 ZINC000167966735 KI Annotated Anodyne O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2csc(-c3cccnc3)n2)c1 ZINC000167966856 KI Annotated Anodyne CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1 ZINC000167967215 KI Annotated Anodyne CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1 ZINC000167967577 KI Annotated Anodyne O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-c2cnco2)cc1 ZINC000167968429 KI Annotated Anodyne O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2csc(-c3ccncc3)n2)c1 ZINC000167968914 KI Annotated Anodyne Cc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1 ZINC000167970336 KI Annotated Anodyne CCN1C(=O)CSc2ccc(C(=O)NCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)cc21 ZINC000167975608 KI Annotated Anodyne CC[C@@H](OC(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1 ZINC000168128083 KI Annotated Anodyne CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000168150532 KI Annotated Mild CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000168150661 KI Annotated Mild in-man C[C@H](Oc1ccc(S(=O)(=O)[C@H]2CCN(c3cc(C(F)(F)F)nc(C#N)n3)C2)c(Cl)c1)C(F)(F)F ZINC000168465343 KI Annotated Mild N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1 ZINC000168499930 KI Annotated Mild N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C2)cc(C(F)(F)F)n1 ZINC000168570636 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000168661795 KI Annotated Mild CCOC(=O)N=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1 ZINC000168682076 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1(C)CCCCC1)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168690505 KI Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C1CC1 ZINC000168908242 KI Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 ZINC000168971146 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC1CC1 ZINC000169007269 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CCF ZINC000169029350 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CCC ZINC000169040056 KI Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169042032 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CCCl ZINC000169050692 KI Annotated Reactive O=C(N[C@@H]1CC[C@@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000169052129 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CC(F)(F)CN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169114771 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C(C)C ZINC000169121220 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169123578 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(F)(F)CN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169127411 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)NC1CCC1 ZINC000169130181 KI Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169132520 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C1CCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169145296 KI Annotated Mild C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CC(F)(F)C1 ZINC000169145588 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169166902 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C1CC1 ZINC000169167801 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169168100 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC ZINC000169251784 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1NC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169278763 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000169289491 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000169289492 KI Annotated Anodyne C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@]5(/C=C\CCCCCCCCCCC[C@](C)(O)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2 ZINC000169289511 KI Annotated Mild C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@]5(/C=C/CCCCCCCCCCC[C@](C)(O)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2 ZINC000169289512 KI Annotated Mild C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@]5(/C=C\CCCCCCCCCCC[C@@](C)(O)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2 ZINC000169289513 KI Annotated Mild C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@]5(/C=C/CCCCCCCCCCC[C@@](C)(O)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2 ZINC000169289514 KI Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000169289572 KI Annotated Mild C/C=C/C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)CCCCC)C(C)=C1C3(C)C ZINC000169289607 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169290145 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169290165 KI Annotated Reactive COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169290166 KI Annotated Reactive CC(=O)O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@H](C)C(=O)CCC(C)C)OC[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC000169290474 KI Annotated Anodyne COc1ccc(C(=O)O[C@@H]2[C@H](O[C@@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1OC ZINC000169290475 KI Annotated Anodyne COc1ccc(C(=O)O[C@@H]2[C@H](O[C@@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169290476 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169290658 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169290659 KI Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C/[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169290935 KI Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169290936 KI Annotated Mild CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)C[C@](C)(O)[C@H](C)/C=C\CC[C@H](C)CNC(=O)/C=C\C=C/[C@@H]2C)O[C@@H]1C ZINC000169290972 KI Annotated Anodyne CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(/C)C[C@](C)(O)[C@H](C)/C=C\CC[C@H](C)CNC(=O)/C=C\C=C/[C@@H]2C)O[C@@H]1C ZINC000169290973 KI Annotated Anodyne CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)C[C@](C)(O)[C@H](C)/C=C/CC[C@H](C)CNC(=O)/C=C\C=C/[C@@H]2C)O[C@@H]1C ZINC000169290974 KI Annotated Anodyne CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(/C)C[C@](C)(O)[C@H](C)/C=C/CC[C@H](C)CNC(=O)/C=C\C=C/[C@@H]2C)O[C@@H]1C ZINC000169290975 KI Annotated Anodyne C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O)C/C=C\C=C/C(=O)O1 ZINC000169291039 KI Annotated Anodyne C[C@@H]1CCC/C=C/C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O)C/C=C\C=C/C(=O)O1 ZINC000169291040 KI Annotated Anodyne C[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O)C/C=C\C=C/C(=O)O1 ZINC000169291041 KI Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O)C/C=C\C=C/C(=O)O1 ZINC000169291042 KI Annotated Anodyne C=C(C)[C@@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccc(OC(C)=O)cc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169291046 KI Annotated Mild C=C(C)[C@@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccc(OC(C)=O)cc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169291047 KI Annotated Mild C/C1=C/[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C/C=C(\C)C(=O)C[C@H](O)[C@@H](C)/C=C\C=C/C=C(\C)C(=O)NC2=C(N)C(=O)c3c(cc(C)c(O)c3C1=O)C2=O ZINC000169291089 KI Annotated Mild C/C1=C\C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C(C)=C/C=C\C=C/[C@H](C)[C@@H](O)CC1=O)C3=O ZINC000169291090 KI Annotated Mild C/C1=C/[C@H](C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)C/C=C(\C)C(=O)C[C@H](O)[C@@H](C)/C=C\C=C/C=C(\C)C(=O)NC2=C(N)C(=O)c3c(cc(C)c(O)c3C1=O)C2=O ZINC000169291091 KI Annotated Mild C/C1=C\C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C(C)=C/C=C\C=C/[C@H](C)[C@@H](O)CC1=O)C3=O ZINC000169291092 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CCO)[C@@H]3OC ZINC000169291301 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169291408 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169291409 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C\CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169291410 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C\CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169291411 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N(C)[C@@H]1CCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291435 KI Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1OC(=O)[C@@H](C)CC)O4)C2(C)C ZINC000169291467 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1OC(=O)[C@H](C)CC)O4)C2(C)C ZINC000169291468 KI Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000169291472 KI Annotated Mild C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12 ZINC000169291499 KI Annotated Mild C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)[C@@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12 ZINC000169291501 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](C)O)[C@@H]3OC ZINC000169291503 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](C)O)[C@@H]3OC ZINC000169291505 KI Annotated Mild CCC1=C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3C[N+](CC(=O)N3CCC[C@H]3C(=O)OC)(C1)C2 ZINC000169291525 KI Annotated Mild CC1=C(O)C(=O)C2=C(C1=O)[C@H](O)C(=O)[C@@H](C)C[C@H](C)C/C(C)=C\[C@@H](C)CC[C@H]1O[C@@H]2[C@H](C)[C@@H](O)[C@H]1C ZINC000169291538 KI Annotated Mild CC1=C(O)C(=O)C2=C(C1=O)[C@@H](O)C(=O)[C@@H](C)C[C@H](C)C/C(C)=C\[C@@H](C)CC[C@H]1O[C@@H]2[C@H](C)[C@@H](O)[C@H]1C ZINC000169291539 KI Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@H](C(C)(F)F)CN(CCc8c6[nH]c6ccc(NS(C)(=O)=O)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169291541 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C\c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291604 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000169291620 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000169291621 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000169291622 KI Annotated Anodyne C/C1=C/C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]2CC[C@@H](O)[C@H]3OC/C(=C\C=C/[C@H](C)C1)[C@@]23O ZINC000169291635 KI Annotated Anodyne C/C1=C/C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]2CC[C@@H](O)[C@H]3OC/C(=C/C=C\[C@H](C)C1)[C@@]23O ZINC000169291636 KI Annotated Anodyne C/C1=C/C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]2CC[C@@H](O)[C@H]3OC/C(=C\C=C\[C@H](C)C1)[C@@]23O ZINC000169291637 KI Annotated Anodyne C/C1=C/C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]2CC[C@@H](O)[C@H]3OC/C(=C/C=C/[C@H](C)C1)[C@@]23O ZINC000169291638 KI Annotated Anodyne C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000169291674 KI Annotated Mild C/C1=C\[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000169291675 KI Annotated Mild CC(=O)O/C1=C(/C)[C@@H]([C@]2(OC(C)=O)CO[C@@H]2CCO)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C ZINC000169291694 KI Annotated Mild C=C(C)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)[C@@H](OC)/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 ZINC000169291702 KI Annotated Mild C=C(C)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)[C@@H](OC)/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 ZINC000169291703 KI Annotated Mild C=C(C)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)[C@@H](OC)/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 ZINC000169291704 KI Annotated Mild C/C=C(\C)[C@@H](OC(=O)[C@@H](C)N)[C@@H](C)[C@H](C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)OCSC ZINC000169291705 KI Annotated Anodyne CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169291724 KI Annotated Anodyne CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169291725 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)[C@@H]2OC ZINC000169291791 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)[C@@H]2OC ZINC000169291793 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)[C@@H]2OC ZINC000169291795 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C(=O)O)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CC=CN6CC[C@]43[C@@H]65)C2)C1 ZINC000169291848 KI Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)COC)[C@@H]3OC ZINC000169291882 KI Annotated Mild COC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NC2c3ccccc3-c3ccccc32)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NCC2CCCCC2)NC(=O)c2nc1oc2C ZINC000169291907 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OC1CC(C/C=C\c3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1 ZINC000169292173 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CC[C@@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169292218 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CC[C@@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169292220 KI Annotated Mild CC[C@@]12C=CCN3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@]6(CC)O[C@@H]76)c(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000169292268 KI Annotated Anodyne in-man CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@@H]4[C@@]56CCN5CC=C[C@@](CC)([C@@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)C[C@H](C3)[C@@H]1O2 ZINC000169292269 KI Annotated Anodyne in-man CN1CCN(CC(=O)N[C@H]2CC3(N4CCCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000169292326 KI Annotated Anodyne CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C ZINC000169292391 KI Annotated Anodyne in-man CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C ZINC000169292392 KI Annotated Anodyne in-man CCCC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@@H](CC)[C@@H](C)[C@H]3O[C@@]3(C)/C=C\C(=O)[C@H](C)C[C@@H]2CC=O)O[C@@H](C)C[C@H]1N(C)C ZINC000169292518 KI Annotated Mild in-man C/C1=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC1 ZINC000169292561 KI Annotated Anodyne CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O[C@@H]2C3=C(C)C4(CC4)[C@@](C)(O)C(=O)C3=CC2(C)C)C(=O)[C@](C)(O)C12CC2 ZINC000169292686 KI Annotated Mild CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O[C@@H]2C3=C(C)C4(CC4)[C@@](C)(O)C(=O)C3=CC2(C)C)C(=O)[C@](C)(O)C12CC2 ZINC000169292687 KI Annotated Mild CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O[C@@H]2C3=C(C)C4(CC4)[C@@](C)(O)C(=O)C3=CC2(C)C)C(=O)[C@](C)(O)C12CC2 ZINC000169292688 KI Annotated Mild CCOC(=O)[C@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)[C@@H](C)CC ZINC000169292828 KI Annotated Anodyne in-man C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169292844 KI Annotated Mild CN1CCN(CCC(=O)N[C@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000169293475 KI Annotated Anodyne O=C(C[C@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000169293623 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000169293658 KI Annotated Anodyne COc1ccc(CO[C@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@@H](CO)[C@H](CO)[C@H]5CC[C@@H]24)cc1 ZINC000169293749 KI Annotated Anodyne COc1ccc(CO[C@@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@@H](CO)[C@H](CO)[C@@H]5CC[C@@H]24)cc1 ZINC000169293750 KI Annotated Anodyne COc1ccc(CO[C@@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@@H](CO)[C@H](CO)[C@H]5CC[C@@H]24)cc1 ZINC000169293751 KI Annotated Anodyne CCc1ccc2[nH]c3c(c2c1)CCN1C[C@H](C[C@@](O)(CC)C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)CC=CN4CC[C@]21[C@@H]43 ZINC000169293923 KI Annotated Anodyne CCC1=C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N+](CC(=O)N3CCC[C@H]3C(=O)OC)(C1)C2 ZINC000169293947 KI Annotated Mild CC[C@]1([C@@H]2O[C@@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 ZINC000169294255 KI Annotated Anodyne CC[C@]1([C@H]2O[C@@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 ZINC000169294256 KI Annotated Anodyne CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 ZINC000169294258 KI Annotated Anodyne CC[C@]1([C@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 ZINC000169294259 KI Annotated Anodyne C=C1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]2[C@H]1OC(C)=O ZINC000169294366 KI Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000169294374 KI Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(COC(=O)CN)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl ZINC000169294426 KI Annotated Reactive C/C=C/[C@H]1[C@H](/C2=N\NCCOC[C@@]23C(=O)NC=C(c2ccc(O)cc2)C3=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 ZINC000169294537 KI Annotated Mild C/C=C/[C@H]1[C@H](/C2=N\NCCOC[C@]23C(=O)NC=C(c2ccc(O)cc2)C3=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 ZINC000169294538 KI Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(CNCCN)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl ZINC000169294674 KI Annotated Reactive CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C\C1(C)C ZINC000169294760 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C\C1(C)C ZINC000169294761 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000169294762 KI 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](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000169294799 KI Annotated Anodyne CCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1c(cc(S(=O)(=O)c3ccccc3)c(=O)n1C)CC2 ZINC000169294823 KI Annotated Anodyne C=C1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000169294932 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169295007 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169295008 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169295009 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169295010 KI Annotated Mild CC(=O)O[C@@]1([C@@H]2/C(C)=C(\O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(F)c2)C3(C)C)CO[C@H]1CCO ZINC000169295186 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000169295245 KI Annotated Mild in-man CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000169295247 KI Annotated Mild in-man C/C1=C\[C@@H](OC(=O)c2cnc3ccccc3n2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295425 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)c2cnc3ccccc3n2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295426 KI Annotated Reactive COc1cccc([C@@H]2N[C@@H](c3cccc(OC)c3)[C@@H]3CCC[C@@H]2C32SC(NC(C)=O)=NN2C(C)=O)c1 ZINC000169295443 KI Annotated Anodyne COc1cccc([C@H]2N[C@H](c3cccc(OC)c3)[C@@H]3CCC[C@@H]2C32SC(NC(C)=O)=NN2C(C)=O)c1 ZINC000169295444 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C#N)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169295524 KI Annotated Mild CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(N)=O)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169295633 KI Annotated Anodyne CCOC(=O)[C@]1(c2cc3c(cc2OC)N(C)[C@@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C[C@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2 ZINC000169295678 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2 ZINC000169295769 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2 ZINC000169295771 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000169295773 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000169295784 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000169295785 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000169295786 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000169295788 KI Annotated Mild C=CCO[C@@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000169295833 KI Annotated Mild C=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000169295834 KI Annotated Mild C=CCO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000169295835 KI Annotated Mild CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](CCO)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169295847 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@](=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169295921 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@](=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169295922 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@](=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169295923 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@](=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169295925 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CCC[C@@H]([C@@H](c4ccc(OC)cc4)N2C(C)=O)C32SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000169296017 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CCC[C@H]([C@@H](c4ccc(OC)cc4)N2C(C)=O)C32SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000169296018 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@]3(C)[C@@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]423)C1(C)C ZINC000169296197 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@]3(C)[C@@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]423)C1(C)C ZINC000169296198 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]32[C@]2(C)[C@@H](OC(C)=O)C[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]12 ZINC000169296199 KI Annotated Anodyne CC[C@]1(NC(=O)OC)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296246 KI Annotated Anodyne CC[C@]1(NC(=O)NC2CC2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296338 KI Annotated Anodyne CC[C@]1(NC(=O)N(C)C)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296385 KI Annotated Anodyne CCNC(=O)N[C@@]1(CC)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296388 KI Annotated Anodyne C/C1=C\[C@@H](O)C(=N/OCc2ccccc2)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169296452 KI Annotated Reactive C/C1=C/[C@@H](O)C(=N/OCc2ccccc2)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169296454 KI Annotated Reactive C/C1=C/[C@@H](O)C(=N/OCc2ccccc2)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169296455 KI Annotated Reactive CC[C@@H](O)[C@@H](C)/C=C/C=C/[C@@H](O)C[C@@H]1C=C[C@@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](OC)NC1=O ZINC000169296501 KI Annotated Mild CC[C@H](O)[C@@H](C)/C=C/C=C/[C@@H](O)C[C@@H]1C=C[C@@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](OC)NC1=O ZINC000169296502 KI Annotated Mild CC[C@@H](O)[C@H](C)/C=C/C=C/[C@@H](O)C[C@@H]1C=C[C@@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](OC)NC1=O ZINC000169296503 KI Annotated Mild CC[C@H](O)[C@H](C)/C=C/C=C/[C@@H](O)C[C@@H]1C=C[C@@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](OC)NC1=O ZINC000169296504 KI Annotated Mild CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 ZINC000169296540 KI Annotated Anodyne CCNC(=O)N[C@@]1(CC)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296560 KI Annotated Anodyne C=C1[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]12C ZINC000169296598 KI Annotated Mild C=C1[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@]21C ZINC000169296599 KI Annotated Mild C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]12C ZINC000169296600 KI Annotated Mild CC[C@]1(NC(=S)N(C)C)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296637 KI Annotated Anodyne OC[C@@]12[C@@H]3[C@@H]4[C@@H]1N(Cc1ccccc1)[C@@]1(CO)[C@](CO)([C@@H]4c4ccccc4)[C@@H](N3Cc3ccccc3)[C@@]1(CO)[C@@H]2c1ccccc1 ZINC000169296650 KI Annotated Anodyne OC[C@@]12[C@H](c3ccccc3)[C@@H]3[C@@H]4N(Cc5ccccc5)[C@H]1[C@@]1(CO)[C@H](c5ccccc5)[C@]4(CO)[C@H]3N(Cc3ccccc3)[C@@]21CO ZINC000169296651 KI Annotated Anodyne OC[C@]12[C@@H]3[C@@H]4[C@@H](c5ccccc5)[C@]5(CO)[C@@H](N(Cc6ccccc6)[C@H]41)[C@@](CO)([C@@H]2c1ccccc1)[C@@]5(CO)N3Cc1ccccc1 ZINC000169296652 KI Annotated Anodyne OC[C@]12[C@H](c3ccccc3)[C@H]3[C@@H]4N(Cc5ccccc5)[C@]1(CO)[C@@]1(CO)[C@@H]2N(Cc2ccccc2)[C@H]3[C@]4(CO)[C@H]1c1ccccc1 ZINC000169296653 KI Annotated Anodyne CNCC(=O)NCc1ccc([C@H](Cl)[C@H](O)[C@@H](C)[C@@H]2C/C=C\C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1 ZINC000169296764 KI Annotated Reactive CC[C@]1(NC(=O)N2CCOCC2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296772 KI Annotated Anodyne C[C@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000169297577 KI Annotated Anodyne COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000169297580 KI Annotated Anodyne COc1ccc([C@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000169297581 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)N(C)C)C=CC(=O)[C@]6(COC(C)=O)[C@H]4CC[C@@]32C)OC1=O ZINC000169297797 KI Annotated Mild CCC1=C[C@@H]2CN(C1)[C@H](C(=O)OC)[C@H](C(=O)OC)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 ZINC000169298607 KI Annotated Anodyne CCC1=C[C@@H]2CN(C1)[C@H](C(=O)NC(C)C)[C@H](C(=O)OC)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 ZINC000169298612 KI Annotated Anodyne C=CCNC(=O)[C@@H]1[C@H](C(=O)OC)Cc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C[C@@H]2C=C(CC)CN1C2 ZINC000169298613 KI Annotated Mild CCC1=C[C@@H]2CN(C1)/C(C(=O)OC)=C(/C(=O)OC)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 ZINC000169298630 KI Annotated Anodyne CN1CCN(C23C[C@H](NC(=O)CN4CCCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 ZINC000169298840 KI Annotated Anodyne CN1CCN(C23C[C@H](NC(=O)CCN4CCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 ZINC000169298846 KI Annotated Anodyne CN1CCN(C23C[C@H](NCCC(=O)N4CCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 ZINC000169298856 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OCC/C=C\c4ccccc4C(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169298888 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OCC/C=C/c4ccccc4C(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169298889 KI Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NS(=O)(=O)CC/C=C\Cc2[nH]c3ccc(Cl)cc3c2CNC1=O ZINC000169298939 KI Annotated Anodyne C/C1=C\[C@@H](OC(=O)N2CCCCC2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169298995 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)N2CCCCC2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169298996 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)N2CCCCC2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169298997 KI Annotated Reactive O=C(C[C@@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1 ZINC000169299113 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169299332 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169299334 KI Annotated Bother Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169299522 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169299523 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169299524 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169299525 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169299554 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169299555 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169299556 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169299557 KI Annotated Anodyne C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169300546 KI Annotated Anodyne C[C@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000169300815 KI Annotated Anodyne C[C@@H]([C@@H]1CC[C@@H]2[C@@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@@H]1O[C@H]31)[C@H]1C[C@]2(C)O[C@@](C)(O1)OC2(C)C ZINC000169300871 KI Annotated Mild C[C@@H]([C@@H]1CC[C@H]2[C@@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@@H]1O[C@H]31)[C@H]1C[C@]2(C)O[C@@](C)(O1)OC2(C)C ZINC000169300872 KI Annotated Mild CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)[C@@H](O)[C@@H](C)/C=C\C=C4/CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3 ZINC000169300885 KI Annotated Anodyne CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)[C@@H](O)[C@@H](C)/C=C\C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3 ZINC000169300887 KI Annotated Anodyne CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)[C@@H](O)[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3 ZINC000169300888 KI Annotated Anodyne CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)[C@@H](O)[C@@H](C)/C=C/C=C4/CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3 ZINC000169300890 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@@H]2/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C/[C@@H]2C)[C@@]34O)O[C@H](C)[C@@H]1O ZINC000169300893 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@@H]2/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C/C=C\[C@@H]2C)[C@@]34O)O[C@H](C)[C@@H]1O ZINC000169300894 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@@H]2/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@H](C)[C@@H]1O ZINC000169300896 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@@H]2/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C/C=C/[C@@H]2C)[C@@]34O)O[C@H](C)[C@@H]1O ZINC000169300897 KI Annotated Anodyne CO[C@H]1[C@@H](OC(=O)CCCCCl)[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000169301371 KI Annotated Reactive CO[C@H]1[C@@H](OC(=O)CCCCCl)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000169301372 KI Annotated Reactive C/C=C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000169301766 KI Annotated Mild C/C=C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]43C(=O)O)O[C@H](C)[C@H]1OC ZINC000169301767 KI Annotated Mild C/C=C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000169301768 KI Annotated Mild N#Cc1ccc([C@@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000169301893 KI Annotated Mild O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1 ZINC000169301910 KI Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H]3C=C[C@]21O3 ZINC000169301911 KI Annotated Anodyne O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3 ZINC000169301912 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N(N=O)[C@H](c2ccccc2Cl)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169301952 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N(N=O)[C@@H](c2ccccc2Cl)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169301953 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N(N=O)[C@@H](c2ccccc2Cl)[C@H](C(=O)OCC)S1(=O)=O ZINC000169301954 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N(N=O)[C@H](c2cccc(Cl)c2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169302004 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N(N=O)[C@@H](c2cccc(Cl)c2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169302005 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N(N=O)[C@@H](c2cccc(Cl)c2)[C@H](C(=O)OCC)S1(=O)=O ZINC000169302007 KI Annotated Anodyne CCCCO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000169302251 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@]5(O)[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169302260 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169302261 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4C[C@@H](OC(C)=O)[C@@]32C)OC1=O ZINC000169302265 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2C[C@@H](OC(C)=O)[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169302266 KI Annotated Mild Cc1c([C@H](C(Cl)Cl)[C@H](O)[C@H]2C[C@H](C)C(=O)O2)ccc2c1C(=O)[C@H]1[C@H]2C[C@@H](Br)[C@@]23O[C@@H](CO[C@H]2O)C[C@]13C ZINC000169302621 KI Annotated Reactive CC(C)(C)OC(=O)NCCOCCOCCOc1cccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccccn2)c1 ZINC000169302748 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccccn2)c1 ZINC000169302750 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000169302830 KI Annotated Mild CC(C)(C)OC(=O)NCCOCCOCCOc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccccn2)cc1 ZINC000169302980 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOc1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccccn2)cc1 ZINC000169302981 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000169303112 KI Annotated Anodyne COCCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N2CCCCCC2)=C1C ZINC000169303407 KI Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N2CCCCCC2)=C1C ZINC000169303408 KI Annotated Anodyne CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]21 ZINC000169303691 KI Annotated Anodyne CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]21 ZINC000169303693 KI Annotated Anodyne CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]21 ZINC000169303694 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169303849 KI Annotated Bother CCOC(=O)[C@H]1[C@@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169303850 KI Annotated Bother CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169303851 KI Annotated Bother CCOC(=O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169303852 KI Annotated Bother C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H](C)CC)Nc1nc(cs1)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169304367 KI Annotated Mild COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000169304484 KI Annotated Anodyne COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000169304486 KI Annotated Anodyne CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000169304536 KI Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C5CCCCC5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@@H]1OC ZINC000169304788 KI Annotated Anodyne CN1CCN(Cc2c(O)on[n+]2-c2ccc(Cc3ccc(-[n+]4noc(O)c4CN4CCN(C)[C@@H](c5ccccc5)C4)cc3)cc2)C[C@@H]1c1ccccc1 ZINC000169304818 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169304994 KI Annotated Mild CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169304999 KI Annotated Anodyne CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305001 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305003 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305006 KI Annotated Anodyne CC(C)N1CCN(C2=C(Nc3ccc(I)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000169305043 KI Annotated Mild CCOC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305174 KI Annotated Clean CCOC(=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305175 KI Annotated Clean CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305176 KI Annotated Clean CCOC(=O)[C@H]1[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305177 KI Annotated Clean O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000169305245 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1ccccc1-n1nnnc1[C@@H](C(=O)c1ccc(F)cc1)N1CCN(c2ccccn2)CC1 ZINC000169305331 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1ccccc1-n1nnnc1[C@H](C(=O)c1ccc(F)cc1)N1CCN(c2ccccn2)CC1 ZINC000169305332 KI Annotated Anodyne C=C1[C@H](OCC(C)C)CC(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169305420 KI Annotated Mild CCOC(=O)[C@@H]1[C@@H](c2cccs2)N[C@@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305438 KI Annotated Anodyne CCOC(=O)[C@H]1[C@@H](c2cccs2)N[C@@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305440 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccs2)N[C@@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305442 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](c2cccs2)N[C@@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000169305443 KI Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3CC(=O)[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000169305446 KI Annotated Anodyne COc1cc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)cc(Br)c1O ZINC000169305653 KI Annotated Mild COc1cc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)cc(Br)c1O ZINC000169305654 KI Annotated Mild COc1cc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)cc(Br)c1O ZINC000169305655 KI Annotated Mild COc1cc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)cc(Br)c1O ZINC000169305656 KI 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](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CN1CCCCC1 ZINC000169306192 KI Annotated Mild C/C1=C\[C@@H](OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306415 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306417 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306418 KI Annotated Reactive C/C1=C\[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306423 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306424 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306425 KI Annotated Reactive CCOC(=O)N1CCN(CC(=O)N2[C@H](c3cccc(F)c3)[C@H](C)C(=O)[C@@H](C)[C@@H]2c2cccc(F)c2)CC1 ZINC000169306590 KI Annotated Anodyne C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)[C@](C)(OC(C)=O)C/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169306851 KI Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(Oc4ccc5ncccc5c4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306957 KI Annotated Mild CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)N(Cc2cn(-c3ccc(Br)cc3)nn2)c2ccccc21 ZINC000169307022 KI Annotated Reactive CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2cn(-c3ccc(Br)cc3)nn2)c2ccccc21 ZINC000169307023 KI Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)N(C(C)C)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169307152 KI 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]2OC(C)=O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307264 KI 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]2OC(C)=O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307265 KI 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]2OC(C)=O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307268 KI 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]2OC(C)=O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307270 KI Annotated Mild C=CCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169307599 KI 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)CC[C@@H](C/C=C2\SCCN2Cc2ccccc2)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307938 KI 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)CC[C@@H](C/C=C2\SCCN2Cc2ccccc2)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307940 KI 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)CC[C@@H](C/C=C2\SCCN2Cc2ccccc2)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307941 KI 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)CC[C@@H](C/C=C2\SCCN2Cc2ccccc2)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307942 KI Annotated Mild CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000169307970 KI Annotated Anodyne CC(C)[C@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000169307973 KI Annotated Anodyne CC(C)[C@]12C=C[C@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000169307975 KI Annotated Anodyne O[C@H](COCCOC[C@@H](O)Cc1cn(-c2cncc3ccccc23)nn1)Cc1ccc(-c2ccccc2)cc1 ZINC000169307999 KI Annotated Anodyne COC1=C(OC)C(=O)C(CCCCCCn2cc(C[C@H](O)COCCOC[C@@H](O)Cc3ccc(-c4ccccc4)cc3)nn2)=C(C)C1=O ZINC000169308401 KI Annotated Mild C[C@H](N[P@@](=O)(COCCn1cnc2c(N)ncnc21)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C ZINC000169308413 KI Annotated Anodyne C[C@H](N[P@](=O)(COCCn1cnc2c(N)ncnc21)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C ZINC000169308414 KI Annotated Anodyne C[C@H](N[P@@](=O)(COCCn1cnc2c(N)ncnc21)Oc1cccc2c1CCCC2)C(=O)OCC(C)(C)C ZINC000169308415 KI Annotated Anodyne C[C@H](N[P@](=O)(COCCn1cnc2c(N)ncnc21)Oc1cccc2c1CCCC2)C(=O)OCC(C)(C)C ZINC000169308416 KI Annotated Anodyne C[C@H](N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1cccc2c1CCCC2)C(=O)OCC(C)(C)C ZINC000169308433 KI Annotated Anodyne C[C@H](N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1cccc2c1CCCC2)C(=O)OCC(C)(C)C ZINC000169308435 KI Annotated Anodyne CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccn3)C(C)=C([C@@H](OC)C(=O)[C@]12C)C4(C)C ZINC000169308493 KI Annotated Anodyne CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](OC)C(=O)[C@]12C)C4(C)C ZINC000169308495 KI Annotated Anodyne CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccn3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C ZINC000169308504 KI Annotated Anodyne CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C ZINC000169308506 KI Annotated Anodyne CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccn2)C(C)=C1C3(C)C ZINC000169308512 KI Annotated Anodyne CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169308514 KI 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](CCSc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308525 KI 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](CCSc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308527 KI 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](CCSc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308528 KI Annotated Mild CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Br)c3)c2-c2ccccc2S1(=O)=O ZINC000169308530 KI 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](CCSc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308531 KI Annotated Mild CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccc(Br)cc3)c2-c2ccccc2S1(=O)=O ZINC000169308532 KI Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccccc3Br)c2-c2ccccc2S1(=O)=O ZINC000169308534 KI Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(C(F)(F)F)c3)c2-c2ccccc2S1(=O)=O ZINC000169308541 KI Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2S1(=O)=O ZINC000169308542 KI Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccccc3C(F)(F)F)c2-c2ccccc2S1(=O)=O ZINC000169308544 KI Annotated Anodyne Cc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1Cl ZINC000169308551 KI Annotated Anodyne CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C/C(=N/OCCN1CCCCC1)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000169308671 KI Annotated Mild CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=N\OCCN2CCOCC2)C[C@@H]13 ZINC000169308680 KI Annotated Mild COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@]34COC[C@]3(CN(C(C)=O)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000169308989 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@]34COC[C@@]3(CN(C(C)=O)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000169308990 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@]34COC[C@]3(CN(C(C)=O)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000169308991 KI Annotated Anodyne CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCN1CCOCC1)C2=O ZINC000169309229 KI Annotated Mild CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(-c2ccc(F)c([N+](=O)[O-])c2)nn1)C(F)(F)F ZINC000169309337 KI Annotated Bother CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(-c2ccc(F)c([N+](=O)[O-])c2)nn1)C(F)(F)F ZINC000169309338 KI Annotated Bother CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(CC(=O)Nc2ccc(C)cc2)nn1)C(F)(F)F ZINC000169309346 KI Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(CC(=O)Nc2ccc(C)cc2)nn1)C(F)(F)F ZINC000169309347 KI Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(CC(=O)Nc2cccc(Cl)c2)nn1)C(F)(F)F ZINC000169309352 KI Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(CC(=O)Nc2cccc(Cl)c2)nn1)C(F)(F)F ZINC000169309353 KI Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(CC(=O)Nc2ccccc2Br)nn1)C(F)(F)F ZINC000169309358 KI Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(CC(=O)Nc2ccccc2Br)nn1)C(F)(F)F ZINC000169309359 KI Annotated Anodyne Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1C(C(N)=O)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310098 KI Annotated Mild Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1C(C(N)=O)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310099 KI Annotated Mild CCOC(=O)C1=C(N)N(c2ccc(O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310118 KI Annotated Mild CCOC(=O)C1=C(N)N(c2ccc(O)cc2)C2=C(C(=O)CCC2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310119 KI Annotated Mild C/C=C1\CN2C(=O)[C@]3(c4cc(-c5cc([C@@]67C[C@H]8[C@H]9CO[C@@H]6C[C@H]9/C(=C/C)CN8C7=O)c(N)cc5OC)c(OC)cc4N)C[C@H]2[C@H]2CO[C@@H]3C[C@@H]12 ZINC000169310188 KI Annotated Anodyne CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)N(Cc2cn(-c3cccc(Cl)c3)nn2)c2ccccc21 ZINC000169310510 KI Annotated Reactive CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2cn(-c3cccc(Cl)c3)nn2)c2ccccc21 ZINC000169310511 KI Annotated Reactive CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)c2ccccc21 ZINC000169310524 KI Annotated Reactive CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)c2ccccc21 ZINC000169310526 KI Annotated Reactive C=CC(=C)[C@@H](O)C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CCCCCCCCC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C ZINC000169310553 KI Annotated Mild C=CC(=C)[C@@H](O)C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CCCCCCCCC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C ZINC000169310555 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310772 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310774 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310779 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310780 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310788 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310789 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310790 KI Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310791 KI Annotated Mild COc1ccc([C@@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cn4)nc(N4CCN(C)CC4)n3)cc2)cc1 ZINC000169310795 KI Annotated Mild COc1ccc([C@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cn4)nc(N4CCN(C)CC4)n3)cc2)cc1 ZINC000169310796 KI Annotated Mild CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000169310860 KI Annotated Anodyne CSCC[C@@H]1C(=O)/C(=C(\CC23CC4CC(CC(C4)C2)C3)NCC(C)(C)CN(C)C)C(=O)N1C(C)=O ZINC000169310891 KI Annotated Mild CSCC[C@H]1C(=O)/C(=C(\CC23CC4CC(CC(C4)C2)C3)NCC(C)(C)CN(C)C)C(=O)N1C(C)=O ZINC000169310892 KI Annotated Mild CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CC13CC4CC(CC(C4)C1)C3)NCC(C)(C)CN(C)C)C2=O ZINC000169310907 KI Annotated Mild COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1[C@@H]3C[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000169311156 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1[C@@H]3C[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000169311159 KI Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O ZINC000169311265 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(C[C@@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311267 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(C[C@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311270 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(C[C@@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311276 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(C[C@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311278 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(C[C@@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311280 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(C[C@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311281 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(C[C@@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311288 KI Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(C[C@H](CC)c2ccccc2)C(=O)C1=O ZINC000169311289 KI Annotated Anodyne C=C(C)[C@]1(O)[C@H]2O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@@]4(O)C(=CC(=C(Cl)Cl)[C@@H]4OC(=O)c4ccccc4)[C@@]1(O3)[C@@H]2C ZINC000169312204 KI Annotated Mild COC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(OC)ccc23)cc1 ZINC000169313175 KI Annotated Mild COC(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(OC)ccc23)cc1 ZINC000169313176 KI Annotated Mild COc1cc2c(c(OC)c1OC)-c1c(c(I)c(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 ZINC000169313195 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000169313775 KI Annotated Anodyne CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313805 KI Annotated Mild CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313806 KI Annotated Mild CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313807 KI Annotated Mild CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313808 KI Annotated Mild C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O ZINC000169313983 KI Annotated Mild C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O ZINC000169313984 KI Annotated Mild Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1Cl ZINC000169314348 KI Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1Cl ZINC000169314351 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169314445 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000169315518 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000169315521 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](N)[C@@H](C)/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169315714 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](N)[C@@H](C)/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169315716 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](N)[C@@H](C)/C=C/C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169315718 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](N)[C@@H](C)/C=C/C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169315720 KI Annotated Anodyne C[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000169316094 KI Annotated Anodyne C[C@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCN3CCCC[C@@H]3C)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169316097 KI Annotated Anodyne C[C@H]1CCC[C@H](NC(=O)[C@@H]2N(CCN3CCCC[C@@H]3C)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169316100 KI Annotated Anodyne COc1c(OC(C)=O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(/C)C(=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2C(C)=O ZINC000169316119 KI Annotated Mild COc1c(OC(C)=O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(\C)C(=O)[C@@H](OC)/C=C/C=C(\C)C(=O)N2C(C)=O ZINC000169316120 KI Annotated Mild COc1c(OC(C)=O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(/C)C(=O)[C@@H](OC)/C=C/C=C(\C)C(=O)N2C(C)=O ZINC000169316121 KI Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@]34CCC(=O)[C@@]3(O)OC(C)(C)[C@@H]4C[C@@H](OC(=O)Cc3ccccc3)[C@]2(C)[C@]23O[C@H]2C[C@H](c2ccoc2)[C@@]3(C)[C@H]1OC(C)=O ZINC000169316750 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@]34CCC(=O)[C@@]3(O)OC(C)(C)[C@@H]4C[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@]23O[C@H]2C[C@H](c2ccoc2)[C@@]3(C)[C@H]1OC(C)=O ZINC000169317054 KI Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169317100 KI Annotated Clean C/C=C/C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C ZINC000169317818 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](OC)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000169317838 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC(C)=O ZINC000169317876 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CBr)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000169318206 KI Annotated Reactive CCCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C ZINC000169320755 KI Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C(C)C)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169320762 KI Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169320808 KI Annotated Mild C/C(=N\c1ccc(Cl)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321381 KI Annotated Mild C/C(=N\c1ccc(Br)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321384 KI Annotated Mild CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(C#Cc2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C ZINC000169322885 KI Annotated Reactive CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(C#Cc2cccnc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C ZINC000169322888 KI Annotated Reactive CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(C#Cc2ccncc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C ZINC000169322889 KI Annotated Reactive CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C ZINC000169322893 KI Annotated Reactive O=C1c2ccccc2/N=C(\c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)OS(=O)(=O)N1c1ccccc1 ZINC000169323130 KI Annotated Anodyne CCC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)c(O)c3)OC2=O)[C@@](O)(C(C)=O)[C@@H](O)C1=O ZINC000169323205 KI Annotated Mild CCC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)c(O)c3)OC2=O)[C@](O)(C(C)=O)[C@@H](O)C1=O ZINC000169323208 KI Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C(Cl)Cl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169323341 KI Annotated Reactive COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H](CO)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C ZINC000169324492 KI Annotated Reactive CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2cccnc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C ZINC000169324497 KI Annotated Reactive O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)SC1=S ZINC000169325264 KI Annotated Clean CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)s1 ZINC000169325497 KI Annotated Mild Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2O)c(=O)c1/N=N/c1c(NC(=O)c2ccc(N)cc2)ccc2cc(S(=O)(=O)O)ccc12 ZINC000169325727 KI Annotated Clean CCOC(=O)c1cn(Cc2nc3ccccc3[nH]2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O ZINC000169326094 KI Annotated Anodyne CCOC(=O)CCCn1cc(-c2cnc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1 ZINC000169326280 KI Annotated Anodyne CCOC(=O)CCCn1cc(-c2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1 ZINC000169326282 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCc5ccc(O)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169326373 KI Annotated Anodyne C=C1[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000169326452 KI Annotated Mild CCOC(=O)c1cn(CCc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O ZINC000169326754 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C\[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)N2)O4 ZINC000169326785 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C/[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)N2)O4 ZINC000169326787 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C\[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O4 ZINC000169326790 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C/[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O4 ZINC000169326793 KI Annotated Anodyne COc1ccc(NN2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3C=C[C@@H]2[C@H](O)c2cc(Br)c(OC)c(OC)c2)cc1 ZINC000169327094 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCc5ccc(O)c(O)c5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169327177 KI Annotated Clean CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000169327916 KI Annotated Anodyne CCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nccs4)CC3)ccc2c1=O ZINC000169327919 KI Annotated Anodyne O=C(NC[C@@H]1CCCCN1)c1c(OCC(F)(F)F)cc(OCC(F)(F)F)cc1OCC(F)(F)F ZINC000169328066 KI Annotated Mild O=C(NC[C@H]1CCCCN1)c1c(OCC(F)(F)F)cc(OCC(F)(F)F)cc1OCC(F)(F)F ZINC000169328067 KI Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CNC(=O)OC(C)(C)C)[C@@]13C(=O)O ZINC000169328724 KI Annotated Mild CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CNC(=O)OC(C)(C)C)[C@@]13C(=O)O ZINC000169328727 KI Annotated Mild CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CNC(=O)OC(C)(C)C)[C@@]13C(=O)O ZINC000169328730 KI Annotated Mild CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](C(C)C)NC(=O)/C=C\C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000169330083 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169330223 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169330226 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169330228 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169330232 KI Annotated Anodyne Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CCC(Oc4cccc(Cl)c4)CC3)sc12 ZINC000169330371 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCCSC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169330436 KI Annotated Anodyne CCCCCCCOCCC(=O)OC[C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCOCCCCCCC ZINC000169330593 KI Annotated Mild CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H]2O[C@H]2c2ccccc2)OC1=O ZINC000169330628 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169331140 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169331272 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169331273 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169331274 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169331275 KI Annotated Mild Cc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000169331639 KI Annotated Anodyne Cc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000169331643 KI Annotated Anodyne Cc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000169331646 KI Annotated Anodyne O=C(N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000169331765 KI Annotated Reactive O=C(N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000169331766 KI Annotated Reactive CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)C3CC3)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169331864 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169331940 KI Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332233 KI Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC[C@H]7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332234 KI Annotated Anodyne C=CCCCCC(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169332237 KI Annotated Mild COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)COCc4ccccc4)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332238 KI Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000169332493 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000169332495 KI Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000169332497 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000169332499 KI Annotated Anodyne C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000169333077 KI Annotated Anodyne CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)N(C)C)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169333109 KI Annotated Anodyne CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)N(C)C)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169333110 KI Annotated Anodyne CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)N(C)C)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169333111 KI Annotated Anodyne CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)N(C)C)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169333114 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000169333135 KI Annotated Anodyne COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169333813 KI Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169333819 KI Annotated Reactive CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169334574 KI Annotated Anodyne CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169334700 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000169334985 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C ZINC000169334987 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000169334990 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000169334991 KI Annotated Anodyne COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)cn2)c(OC)c1 ZINC000169335146 KI Annotated Anodyne COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)cn2)c(OC)c1 ZINC000169335147 KI Annotated Anodyne COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(Cc4cccc(C)c4)CC3)cn2)c(OC)c1 ZINC000169335154 KI Annotated Anodyne COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(Cc4cccc(C)c4)CC3)cn2)c(OC)c1 ZINC000169335155 KI Annotated Anodyne COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(Cc4cc(OC)c(OC)c(OC)c4)CC3)cn2)c(OC)c1 ZINC000169335156 KI Annotated Anodyne COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(Cc4cc(OC)c(OC)c(OC)c4)CC3)cn2)c(OC)c1 ZINC000169335157 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000169335430 KI Annotated Anodyne C=C/C=C\[C@@H](C)[C@@H](OC(N)=O)[C@@H](C)[C@H](O)CC/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000169335491 KI Annotated Anodyne C=C/C=C\[C@@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)CC/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000169335492 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)CC/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000169335493 KI Annotated Anodyne C/C=C/C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169335538 KI Annotated Anodyne C/C=C/C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169335542 KI Annotated Anodyne C/C=C/C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169335546 KI Annotated Anodyne C/C=C/C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169335548 KI Annotated Anodyne N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3cccc4ccccc34)[C@@H](COC(=O)c3cccc4ccccc34)O[C@H]12 ZINC000169335621 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000169335622 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@@H]1C2(C)C ZINC000169335751 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@@H]1C2(C)C ZINC000169335754 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@@H]1C2(C)C ZINC000169335758 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@@H]1C2(C)C ZINC000169335761 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@@H]1C2(C)C ZINC000169335765 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)NC2=O)cc1Cl ZINC000169335959 KI Annotated Anodyne O=C(C[C@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000169336235 KI Annotated Anodyne COCCOCO[C@@H]1/C=C\COC(=O)/C=C\[C@@H](OC)[C@@H]2C[C@@H](OC(=O)c3ccccc3)C(C)=C1C2(C)C ZINC000169337144 KI Annotated Anodyne COCCOCO[C@@H]1/C=C/COC(=O)/C=C\[C@@H](OC)[C@@H]2C[C@@H](OC(=O)c3ccccc3)C(C)=C1C2(C)C ZINC000169337147 KI Annotated Anodyne COCCOCO[C@@H]1/C=C/COC(=O)/C=C/[C@@H](OC)[C@@H]2C[C@@H](OC(=O)c3ccccc3)C(C)=C1C2(C)C ZINC000169337149 KI Annotated Anodyne O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Br)cc1)c1cccc2c1OCCO2 ZINC000169337253 KI Annotated Bother CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccc2ccccc2c1)NC(C)=O)C(C)(C)C)C(C)C ZINC000169337580 KI Annotated Anodyne CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(C)=O)C(C)(C)C)C(C)C ZINC000169337593 KI Annotated Anodyne CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1cccc(Br)c1)NC(C)=O)C(C)(C)C)C(C)C ZINC000169337594 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)NC2=O)cc1Cl ZINC000169337712 KI Annotated Anodyne Cc1cc(=O)oc2c3c(c(CN)cc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169337788 KI Annotated Anodyne Cc1cc(=O)oc2c3c(c(CN)cc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000169337791 KI Annotated Anodyne CCCC[C@@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000169337885 KI Annotated Mild CCCCCCCCCCCCCCCC[C@@H](NC(C)=O)C(=O)N[C@H]1[C@H](C)O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H]1O ZINC000169338201 KI Annotated Mild CCCCCCCCCCCCCCCC[C@H](NC(C)=O)C(=O)N[C@H]1[C@H](C)O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H]1O ZINC000169338204 KI Annotated Mild CC(C)CCCCCCCCCCCCC(=O)N[C@H]1[C@H](C)O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H]1O ZINC000169338206 KI Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)[C@H]3C(C)=C(O)C(=O)[C@@H]3CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169338361 KI Annotated Mild CC1=C[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169339017 KI Annotated Mild CC1=C[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169339020 KI Annotated Mild CC1=C[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169339024 KI Annotated Mild CC1=C[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169339025 KI Annotated Mild CO[C@@H]1C(CO)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4/CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000169339191 KI Annotated Anodyne CO[C@@H]1C(CO)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000169339193 KI Annotated Anodyne CO[C@@H]1C(CO)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000169339195 KI Annotated Anodyne CO[C@@H]1C(CO)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C/C=C4/CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000169339197 KI Annotated Anodyne CC1(C)CC(=O)C2=C(C1)Nc1nc(Nn3c(=O)c4cc5c(=O)n(Nc6nc7c(c(=O)[nH]6)[C@H](c6ccc([N+](=O)[O-])cc6)C6=C(CC(C)(C)CC6=O)N7)c(=O)c5cc4c3=O)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000169339301 KI Annotated Mild CC1(C)CC(=O)C2=C(C1)Nc1nc(Nn3c(=O)c4cc5c(=O)n(Nc6nc7c(c(=O)[nH]6)[C@H](c6ccc([N+](=O)[O-])cc6)C6=C(CC(C)(C)CC6=O)N7)c(=O)c5cc4c3=O)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000169339304 KI Annotated Mild CC1(C)CC(=O)C2=C(C1)Nc1nc(Nn3c(=O)c4cc5c(=O)n(Nc6nc7c(c(=O)[nH]6)[C@@H](c6ccc([N+](=O)[O-])cc6)C6=C(CC(C)(C)CC6=O)N7)c(=O)c5cc4c3=O)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000169339308 KI Annotated Mild O=C(C[C@H]1C/C=C/C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000169339826 KI Annotated Anodyne CC(=O)N1CCC(C(=O)N2c3ccccc3N=C(c3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC(C)C)CC1 ZINC000169339951 KI Annotated Anodyne CC(=O)N1CCC(C(=O)N2c3ccccc3N=C(c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)NC(C)C)CC1 ZINC000169339953 KI Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O ZINC000169340427 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]2c2cccs2)cc1 ZINC000169341156 KI Annotated Anodyne O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Br)cc31)[C@@H]1CCCN12 ZINC000169341264 KI Annotated Anodyne O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Br)cc31)[C@H]1CCCN12 ZINC000169341267 KI Annotated Anodyne CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO ZINC000169341390 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(CCCCCCCC)C1=O ZINC000169341630 KI Annotated Mild CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4(CO)COC4)c(Nc4ccncc4)n3)c3c2CCC3)c(F)c1 ZINC000169341684 KI Annotated Anodyne C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@H]13 ZINC000169341797 KI Annotated Mild C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@@H]31 ZINC000169341799 KI Annotated Mild C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@@H]31 ZINC000169341802 KI Annotated Mild C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@@H]31 ZINC000169341805 KI Annotated Mild CCOC1=C2[C@H](c3cccc(Cl)c3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000169341929 KI Annotated Anodyne Nc1cc2n([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)ccn2c(=O)n1 ZINC000169342169 KI Annotated Anodyne O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/CC[C@@H]1Cc1ccc(F)cc1 ZINC000169342340 KI Annotated Anodyne O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2c(sc(=O)n2-c2ccccc2)[C@H](c2ccccc2)[C@H]31 ZINC000169342441 KI Annotated Anodyne O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5c(sc(=O)n5-c5ccccc5)[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O ZINC000169342443 KI Annotated Anodyne C/C1=C/[C@@H](C)C/C=C\[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000169342457 KI Annotated Mild C/C1=C\[C@@H](C)C/C=C\[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000169342459 KI Annotated Mild C/C1=C/[C@@H](C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000169342461 KI Annotated Mild CCC/C=C\c1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1 ZINC000169343043 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169343270 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169343271 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169343273 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169343276 KI Annotated Anodyne COc1ccc(O[C@@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@@H]3COC[C@@H]3O)nn2)cc1 ZINC000169343442 KI Annotated Mild COc1ccc(O[C@@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@@H]3COC[C@@H]3O)nn2)cc1 ZINC000169343444 KI Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@@H]3COC[C@@H]3O)nn2)cc1 ZINC000169343446 KI Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@@H]3COC[C@@H]3O)nn2)cc1 ZINC000169343449 KI Annotated Mild COc1cc(CNC(=O)c2csc([C@@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)C)n2)cc(OC)c1OC ZINC000169343803 KI Annotated Anodyne COc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccc4c(c3)OCO4)cs2)C(C)C)cc(OC)c1OC ZINC000169343806 KI Annotated Anodyne COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3Cc4ccccc4C3)cs2)C(C)C)cc(OC)c1OC ZINC000169343811 KI Annotated Anodyne CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)C3CC3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O ZINC000169343872 KI Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@@H](C)S3)[C@@H](S[C@@H]3N=N[C@@H](C)S3)S(=O)(=O)[C@@H]12 ZINC000169344429 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@H]3N=N[C@@H](C)S3)[C@@H](S[C@@H]3N=N[C@@H](C)S3)S(=O)(=O)[C@@H]12 ZINC000169344432 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@H](C)S3)[C@@H](S[C@@H]3N=N[C@@H](C)S3)S(=O)(=O)[C@@H]12 ZINC000169344435 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@H]3N=N[C@H](C)S3)[C@@H](S[C@@H]3N=N[C@@H](C)S3)S(=O)(=O)[C@@H]12 ZINC000169344438 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)COC(C)=O)[C@@H]3OC ZINC000169344540 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)COC)[C@@H]3OC ZINC000169344650 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(=O)COC)[C@@H]3OC ZINC000169344652 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(=O)O)[C@@H]3OC ZINC000169344737 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(=O)OC)[C@@H]3OC ZINC000169344902 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CCN)[C@@H]3OC ZINC000169344993 KI Annotated Mild C=C1C(=O)[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)NCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C2 ZINC000169345285 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](c1c[nH]c3ccccc13)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169345630 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)COc3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000169345668 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(=O)CN1CCOCC1)[C@@H]3OC ZINC000169345799 KI Annotated Mild CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C\C=C(/CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000169345978 KI Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C(/CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000169345979 KI Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C/C=C(\CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000169345981 KI Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CCN1CCOCC1)[C@@H]3OC ZINC000169346442 KI Annotated Mild Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O ZINC000169346542 KI Annotated Anodyne Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2nn(C)c(=O)n21 ZINC000169346543 KI Annotated Anodyne CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O ZINC000169346553 KI Annotated Mild CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(CO)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O ZINC000169346554 KI Annotated Anodyne C=C1CC[C@@H]2[C@](C)(COC(=O)CCCC(=O)O)[C@H](OC(=O)CCCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000169346711 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](CN1CCOCC1)OC)[C@@H]3OC ZINC000169347385 KI Annotated Mild C/C=C1/CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@H](O)[C@@H]3C(=O)N6c7ccccc7[C@]78CCN9C/C(=C/C)[C@H](C[C@H]97)[C@@H]([C@H]68)[C@H]35)[C@H]1C[C@H]24 ZINC000169347436 KI Annotated Anodyne COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(OC(=O)c4ccccc4)c3c2=O)S1)OC(=O)c1ccccc1 ZINC000169347521 KI Annotated Anodyne CN1C(=O)[C@]23SSC[C@@H]4OC(C)(C)O[C@H]4CSS[C@@]1(C)C(=O)N2c1ccccc1C3(C)C ZINC000169347715 KI Annotated Reactive CN1C(=O)[C@@]23SSC[C@@H]4OC(C)(C)O[C@H]4CSS[C@]1(C)C(=O)N2c1ccccc1C3(C)C ZINC000169347716 KI Annotated Reactive C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H]1COC(C)(C)O[C@H]1[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169348010 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1COC(C)(C)O[C@H]1[C@@H]3OC ZINC000169348012 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CC#N)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169348243 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CC#N)[C@@H]3OC ZINC000169348245 KI Annotated Mild C=CCOC(=O)N1CCC(C(=O)NCc2ccccc2)(N(Cc2ccccc2)C(=O)[C@@H](N)Cc2ccccc2)CC1 ZINC000169348472 KI Annotated Mild O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CS(=O)(=O)c1c-2ccc(Cl)c1Cl ZINC000169348604 KI Annotated Mild O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CS(=O)(=O)c1c-2ccc(Cl)c1Cl ZINC000169348605 KI Annotated Mild O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CS(=O)(=O)c1cc(Cl)c(Cl)cc1-2 ZINC000169348606 KI Annotated Mild O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CS(=O)(=O)c1cc(Cl)c(Cl)cc1-2 ZINC000169348607 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN(C)C)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169348631 KI Annotated Mild CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2coc3c(Br)cc(Br)cc3c2=O)NC(=O)N1 ZINC000169349023 KI Annotated Mild O=C1CC/C=C\CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@@H](c2ccccc2)O1 ZINC000169349167 KI Annotated Reactive O=C1CC/C=C\CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@H](c2ccccc2)O1 ZINC000169349168 KI Annotated Reactive O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/CC[C@@H]1Cc1ccc(F)cc1 ZINC000169349600 KI Annotated Anodyne CC(=O)O[C@@]1([C@@H]2/C(C)=C(\O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO ZINC000169350921 KI Annotated Mild O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/CC[C@H]1Cc1ccc(F)cc1 ZINC000169351006 KI Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@]4(OC(=O)c5ccccc5)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(C)=O ZINC000169351369 KI Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000169351472 KI Annotated Anodyne CC(C)(C)[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169351916 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(/C=N/N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169352092 KI Annotated Mild O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1[nH]cc(Br)c1Br ZINC000169352324 KI Annotated Anodyne O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(Br)[nH]1 ZINC000169352325 KI Annotated Anodyne O=C(NCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1)C(F)(F)F ZINC000169352519 KI Annotated Anodyne COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCN(C)C)CC6)cc5[nH]4)cc3[nH]2)cc1OC ZINC000169352532 KI Annotated Anodyne CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1cncc2ccccc12)C(=O)O ZINC000169352690 KI Annotated Anodyne CCC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12 ZINC000169352783 KI Annotated Anodyne COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NC(C)(C)C)CCN(Cc2ccccc2)CC1 ZINC000169352800 KI Annotated Anodyne CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1cccs1)C(=O)OC(C)C ZINC000169352974 KI Annotated Anodyne CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1ccsc1)C(=O)OC(C)C ZINC000169352975 KI Annotated Anodyne CC(C)CN(NC(=O)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)c1nc(C#N)ncc1Cl ZINC000169352982 KI Annotated Reactive CC(C)CN(NC(=O)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)c1cc(Cl)nc(C#N)n1 ZINC000169352986 KI Annotated Reactive C/C1=C\[C@@H](OC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169353013 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169353014 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169353016 KI Annotated Reactive C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(/C=N/N)ccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353244 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@H](C)N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353251 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC[C@H]3CN)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353262 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC[C@H]3CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353263 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CC[C@H](O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353264 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC[C@@H](O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353267 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC[C@H](O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353268 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC(O)CC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353269 KI Annotated Mild O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Oc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)cc4)cc3)ccc2c1 ZINC000169353536 KI Annotated Anodyne O=S(=O)(O)c1ccc2cc(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Oc5cc6ccc(S(=O)(=O)O)cc6cc5S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1 ZINC000169353711 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCCOc2ccc3ncccc3c2)/C=C\C(C)=C/[C@@H]1CO ZINC000169354373 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCCOc2ccc3ncccc3c2)/C=C/C(C)=C\[C@@H]1CO ZINC000169354374 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCCOc2ccc3ncccc3c2)/C=C\C(C)=C\[C@@H]1CO ZINC000169354375 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](CO)OC)[C@@H]3OC ZINC000169354620 KI Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000169354771 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169354772 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169354773 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169354774 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169354775 KI Annotated Anodyne COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c3cn([C@@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1 ZINC000169354819 KI Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)c3cn([C@@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1 ZINC000169354820 KI Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c3cn([C@@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1 ZINC000169354821 KI Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)c3cn([C@@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1 ZINC000169354822 KI Annotated Mild O=C(C[C@H]1C/C=C/C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1 ZINC000169354906 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000169354924 KI Annotated Anodyne COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1cccc(OC)c1)C(C)C ZINC000169354984 KI Annotated Anodyne COC(=O)[C@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1cccc(OC)c1)C(C)C ZINC000169354985 KI Annotated Anodyne COC(=O)[C@@H](NC(=O)O[C@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1cccc(OC)c1)C(C)C ZINC000169354986 KI Annotated Anodyne COC(=O)[C@H](NC(=O)O[C@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1cccc(OC)c1)C(C)C ZINC000169354987 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169355007 KI Annotated Anodyne C[C@H]1CC/C=C\C=C/CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@@H](C)CC/C=C\C=C/CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O1 ZINC000169355159 KI Annotated Anodyne C[C@H]1CC/C=C\C=C/CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@@H](C)CC/C=C/C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O1 ZINC000169355160 KI Annotated Anodyne C[C@H]1CC/C=C\C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@@H](C)CC/C=C\C=C/CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O1 ZINC000169355161 KI Annotated Anodyne C[C@H]1CC/C=C\C=C/CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@@H](C)CC/C=C/C=C/CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O1 ZINC000169355162 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@@H]2C[C@@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C\C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000169355363 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@@H]2C[C@@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C/C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000169355364 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H]2C[C@@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C\C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000169355365 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H]2C[C@@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C/C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000169355366 KI Annotated Anodyne C/C(CCC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000169355422 KI Annotated Mild C/C(CCC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000169355423 KI Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000169355430 KI Annotated Anodyne O=C1C(C2=N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 ZINC000169355464 KI Annotated Mild O=C1C(C2=N[C@@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 ZINC000169355465 KI Annotated Mild O=C1C(C2=N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 ZINC000169355466 KI Annotated Mild CO[C@@H]1/C=C\C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169355497 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169355498 KI Annotated Anodyne CO[C@@H]1/C=C\C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169355499 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169355500 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000169355644 KI Annotated Anodyne COc1ccc([C@@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000169355657 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000169355658 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000169355659 KI Annotated Anodyne COc1ccc([C@@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 ZINC000169355660 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 ZINC000169355661 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 ZINC000169355662 KI Annotated Anodyne O=C(O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCC(=O)O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1 ZINC000169355667 KI Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1 ZINC000169355711 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1 ZINC000169355712 KI Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1 ZINC000169355713 KI Annotated Anodyne NC1=NC(=O)[C@@H]2N=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCSSCCCCCCC(=O)Nc4ncc(-c5ccccc5)s4)C(=O)O)cc3)C=NC2=N1 ZINC000169355764 KI Annotated Reactive NC1=NC(=O)[C@H]2N=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCSSCCCCCCC(=O)Nc4ncc(-c5ccccc5)s4)C(=O)O)cc3)C=NC2=N1 ZINC000169355765 KI Annotated Reactive C[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169355794 KI Annotated Anodyne C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 ZINC000169355822 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@]3(C)[C@@](O)(C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169355879 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@]14C)[C@@H]32)C(=O)OC ZINC000169355902 KI Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2ncnc3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000169356019 KI Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2ncnc3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000169356021 KI Annotated Anodyne CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169356096 KI Annotated Anodyne CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@H]2OC[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169356097 KI Annotated Anodyne CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169356098 KI Annotated Anodyne CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169356099 KI Annotated Anodyne CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169356228 KI Annotated Anodyne C[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169356262 KI Annotated Anodyne CCc1cc2c(nc1CC)CCN(CC/C(C)=N\O[C@@H](C)c1cn([C@@H](CO)Cc3ccccc3)nn1)C2 ZINC000169356413 KI Annotated Mild CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@@H](CO)Cc3ccccc3)nn1)C2 ZINC000169356414 KI Annotated Mild C=C(C)[C@]1(OC(C)=O)[C@H]2O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@](C)(OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@@H]2C ZINC000169356431 KI Annotated Mild CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H](N)CC(C)C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169356499 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H](N)CC(C)C)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000169356500 KI Annotated Anodyne C[N+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C/CO)C2)[C@H]54)[C@H]69 ZINC000169356556 KI Annotated Bother CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)/C=C\C[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000169356570 KI Annotated Anodyne COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169356697 KI Annotated Anodyne COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169356698 KI Annotated Anodyne COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169356699 KI Annotated Anodyne COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169356700 KI Annotated Anodyne COc1cccc(C(=O)O[C@H]2[C@H]3[C@]4(C)C(=O)[C@H](OC(C)=O)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2/C=C\CC(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169356763 KI Annotated Anodyne COc1cccc(C(=O)O[C@H]2[C@H]3[C@]4(C)C(=O)[C@H](OC(C)=O)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2/C=C/CC(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169356765 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)C/C=C\c3ccccc3[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169356788 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)C/C=C/c3ccccc3[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169356789 KI Annotated Anodyne C=C(C)[C@]12O[C@@]34CCCCCCC[C@@H](C)[C@H]5[C@H](C)[C@H](OC(=O)c6ccccc6)[C@@]6(O)[C@H](O)[C@@]7(CO)O[C@H]7[C@@H]([C@H]1O3)[C@](O4)([C@H](C)[C@H]2OC(C)=O)[C@H]56 ZINC000169356817 KI Annotated Mild C=C(C)[C@]12O[C@]34CCCCCCC[C@@H](C)[C@H]5[C@H](C)[C@H](OC(=O)c6ccccc6)[C@@]6(O)[C@H](O)[C@@]7(CO)O[C@H]7[C@@H]([C@H]1O3)[C@](O4)([C@H](C)[C@H]2OC(C)=O)[C@H]56 ZINC000169356818 KI Annotated Mild CCNc1c(C)c2c3c4c1C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169356850 KI Annotated Mild CCNc1c(C)c2c3c4c1C(=O)C(=CC4=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169356851 KI Annotated Mild CCNc1c(C)c2c3c4c1C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169356852 KI Annotated Mild CCNc1c(C)c2c3c4c1C(=O)C(=CC4=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169356853 KI Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCc3cccc(c3)[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169356925 KI Annotated Anodyne CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)\C=C/C(=O)[C@H](C)C[C@@H]1CCCl ZINC000169357033 KI Annotated Reactive CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)\C=C\C(=O)[C@H](C)C[C@@H]1CCCl ZINC000169357034 KI Annotated Reactive CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C\C(=O)[C@H](C)C[C@@H]1CCCl ZINC000169357035 KI Annotated Reactive CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]1CCCl ZINC000169357036 KI Annotated Reactive CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C(N)=O)cc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)CC=CN5CC[C@]31[C@@H]54)C2 ZINC000169357061 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C#N)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CC=CN6CC[C@]43[C@@H]65)C2)C1 ZINC000169357070 KI Annotated Mild COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C1[C@@H](C)[C@@H]1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000169357076 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C1[C@@H](C)[C@@H]1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000169357077 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C1[C@@H](C)[C@@H]1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000169357078 KI Annotated Anodyne C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169357127 KI Annotated Mild CC[C@H](C)[C@H]1NC(=O)c2nc(oc2-c2ccccc2)-c2coc(n2)-c2csc(n2)-c2coc(n2)-c2coc(n2)[C@@H](COC(=O)[C@@H](N)CCCNC(=N)N)NC(=O)[C@@H](C(C)C)NC1=O ZINC000169357381 KI Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)c2nc(oc2-c2ccccc2)-c2coc(n2)-c2csc(n2)-c2coc(n2)-c2coc(n2)[C@H](COC(=O)[C@@H](N)CCCNC(=N)N)NC(=O)[C@@H](C(C)C)NC1=O ZINC000169357382 KI Annotated Anodyne C=CCN1CCC2(CC1)CNC1=C3NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=N2)C3=O ZINC000169357541 KI Annotated Mild C=CCN1CCC2(CC1)CNC1=C3NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=N2)C3=O ZINC000169357542 KI Annotated Mild C=CCN1CCC2(CC1)CNC1=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=N2)C3=O ZINC000169357543 KI Annotated Mild C=CCN1CCC2(CC1)CNC1=C3NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=N2)C3=O ZINC000169357544 KI Annotated Mild C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@H](O)C1=O ZINC000169357546 KI Annotated Mild C/C1=C\[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@H](O)C1=O ZINC000169357547 KI 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)CC[C@@H](C/C=C2\Nc3ccccc3S2)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169357555 KI 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)CC[C@@H](C/C=C2\Nc3ccccc3S2)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169357556 KI 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)CC[C@@H](C/C=C2\Nc3ccccc3S2)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169357557 KI 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)CC[C@@H](C/C=C2\Nc3ccccc3S2)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169357558 KI Annotated Mild CO[C@H]1C[C@@H]2CC=C[C@@H](C[C@@H](O)[C@@H](O)/C=C(C)\C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)[C@@H](C)[C@H](OC)C[C@H](OC)[C@]13CO3)O2 ZINC000169357569 KI Annotated Anodyne CO[C@H]1C[C@@H]2CC=C[C@@H](C[C@@H](O)[C@@H](O)/C=C(C)\C=C\C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)[C@@H](C)[C@H](OC)C[C@H](OC)[C@]13CO3)O2 ZINC000169357570 KI Annotated Anodyne CO[C@H]1C[C@@H]2CC=C[C@@H](C[C@@H](O)[C@@H](O)/C=C(C)/C=C\C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)[C@@H](C)[C@H](OC)C[C@H](OC)[C@]13CO3)O2 ZINC000169357571 KI Annotated Anodyne CO[C@H]1C[C@@H]2CC=C[C@@H](C[C@@H](O)[C@@H](O)/C=C(C)/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)[C@@H](C)[C@H](OC)C[C@H](OC)[C@]13CO3)O2 ZINC000169357572 KI Annotated Anodyne CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@H]1O ZINC000169357601 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@H]1O ZINC000169357602 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000169357603 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000169357604 KI Annotated Mild C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169357606 KI Annotated Mild COc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000169357651 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000169357652 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000169357653 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)/C=C\C[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000169358015 KI Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169358187 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169358188 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169358189 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169358190 KI Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C(=O)OC)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CC=CN6CC[C@]43[C@@H]65)C2)C1 ZINC000169358218 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169358526 KI Annotated Anodyne CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@@]13C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]1C=C(C(C)C)[C@]34C(=O)O)O[C@@H]2C ZINC000169358629 KI Annotated Mild CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@]13C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]1C=C(C(C)C)[C@@]43C(=O)O)O[C@@H]2C ZINC000169358630 KI Annotated Mild C/C=C/C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000169358660 KI Annotated Mild C/C=C/C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000169358661 KI Annotated Mild CCCCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169358854 KI Annotated Anodyne CCCCCOC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC(OC)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169358861 KI Annotated Anodyne C/C1=C\[C@@H](OC(=O)c2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169358888 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)c2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169358889 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)c2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169358891 KI Annotated Reactive CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O3)[C@@H](C)/C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169358955 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O3)[C@@H](C)/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169358956 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169358957 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O3)[C@@H](C)/C=C/C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000169358958 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169359091 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169359092 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169359093 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359243 KI Annotated Clean CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359244 KI Annotated Clean CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359245 KI Annotated Clean CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359246 KI Annotated Clean CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359250 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359251 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359252 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169359253 KI Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CN(C)C)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359351 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN(C)C)[C@@H]3OC ZINC000169359352 KI Annotated Mild CN1C[C@@H]([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21 ZINC000169359481 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCCC/C=C\CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000169359765 KI Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CNC(=O)C(=O)c1ccccc1)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359936 KI Annotated Mild CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)C3CC3)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169359937 KI Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CNC(=O)C(=O)c1ccccc1)[C@@H]3OC ZINC000169359938 KI Annotated Mild CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)C3CC3)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169359939 KI Annotated Anodyne CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)C3CC3)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169359940 KI Annotated Anodyne CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)C3CC3)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169359941 KI Annotated Anodyne COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)C3=O)C[C@@]1(C)[N+](=O)[O-] ZINC000169359968 KI Annotated Reactive COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-] ZINC000169359969 KI Annotated Reactive COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)C3=O)C[C@@]1(C)[N+](=O)[O-] ZINC000169359970 KI Annotated Reactive COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-] ZINC000169359972 KI Annotated Reactive Cc1cc(=O)oc2c3c(ccc12)OC[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169360063 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)OC[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000169360064 KI Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3C[C@@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC ZINC000169360085 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3C[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC ZINC000169360086 KI Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169360357 KI Annotated Reactive COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169360359 KI Annotated Reactive COc1cccc(C(=O)O[C@H]2[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)/C(C)=C(\O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]42C3(C)C)c1 ZINC000169360560 KI Annotated Mild CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169360654 KI Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169360655 KI Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360932 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360934 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360935 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360937 KI Annotated Mild CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@@H]1[C@@H]3C=C4C5=[N+](CC[C@@H]4O[C@@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000169361274 KI Annotated Clean CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@H]1[C@@H]3C=C4C5=[N+](CC[C@@H]4O[C@@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000169361275 KI Annotated Clean CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169361478 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169361479 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169361480 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169361481 KI Annotated Mild C=C(C)[C@@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169361629 KI Annotated Mild C=C(C)[C@@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169361631 KI Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@H](C(C)(F)F)CN(CCc8c6[nH]c6ccc(CNCCO)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169361672 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CC=CN6CC[C@]43[C@@H]65)C2)C1 ZINC000169361800 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCc3ccccc3[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169361806 KI Annotated Anodyne O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C([C@@](O)(c3ccccc3)c3ccccn3)=C[C@H]2/C1=C(/c1ccccc1)c1ccccn1 ZINC000169361819 KI Annotated Anodyne O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C([C@@](O)(c3ccccc3)c3ccccn3)=C[C@H]2/C1=C(/c1ccccc1)c1ccccn1 ZINC000169361820 KI Annotated Anodyne CCC(=O)O[C@H]([C@@H](C)[C@@H]1O[C@@]2(CC[C@@](C)([C@@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@@H](O)[C@@H]1C)[C@@H](C)C(=O)O ZINC000169361893 KI Annotated Anodyne CCC(=O)O[C@@H]([C@@H](C)[C@@H]1O[C@@]2(CC[C@@](C)([C@@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@@H](O)[C@@H]1C)[C@@H](C)C(=O)O ZINC000169361895 KI Annotated Anodyne CCC(=O)O[C@@H]([C@H](C)C(=O)O)[C@@H](C)[C@@H]1O[C@@]2(CC[C@@](C)([C@@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@@H](O)[C@@H]1C ZINC000169361898 KI Annotated Anodyne CCC(=O)O[C@H]([C@H](C)C(=O)O)[C@@H](C)[C@@H]1O[C@@]2(CC[C@@](C)([C@@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@@H](O)[C@@H]1C ZINC000169361899 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)C1)O2 ZINC000169361910 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)[C@@H]2OC ZINC000169361924 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)[C@@H]2OC ZINC000169361925 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)[C@@H]2OC ZINC000169361926 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2cnc3ccccc3c2)/C=C\C(C)=C/[C@@H]1CO ZINC000169362032 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2cnc3ccccc3c2)/C=C/C(C)=C\[C@@H]1CO ZINC000169362033 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2cnc3ccccc3c2)/C=C\C(C)=C\[C@@H]1CO ZINC000169362034 KI Annotated Mild COc1cccc(C(=O)O[C@H]2[C@H]3[C@]4(C)C(=O)[C@H](OC(C)=O)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2CCCC(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169362180 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC/C=C\COc3cccc(c3)[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169362194 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC/C=C/COc3cccc(c3)[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169362196 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169362243 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169362244 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169362246 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169362247 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(=O)/C(C)=C/C)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(/C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000169362338 KI Annotated Anodyne Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(C)COC(=O)COCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 ZINC000169362354 KI Annotated Clean Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)COC(=O)COCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 ZINC000169362355 KI Annotated Clean Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(C)COC(=O)COCCOC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000169362356 KI Annotated Clean Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)COC(=O)COCCOC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000169362357 KI Annotated Clean COC(=O)[C@]12O[C@](C(=O)OC)([C@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]54)[C@H]31)[C@H]1[C@H]3C[C@H]([C@@H]4C(=O)N(CCN5C(=O)c6cccc7cccc(c67)C5=O)C(=O)[C@H]43)[C@H]12 ZINC000169362374 KI Annotated Clean COC(=O)[C@]12O[C@@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]54)[C@@H]31)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCN5C(=O)c6cccc7cccc(c67)C5=O)C(=O)[C@H]43)[C@@H]12 ZINC000169362376 KI Annotated Clean COC(=O)[C@@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]54)[C@@H]31)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCN5C(=O)c6cccc7cccc(c67)C5=O)C(=O)[C@H]43)[C@@H]12 ZINC000169362378 KI Annotated Clean COC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]54)[C@@H]31)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCN5C(=O)c6cccc7cccc(c67)C5=O)C(=O)[C@H]43)[C@@H]12 ZINC000169362379 KI Annotated Clean CC[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)C(C)(C)[C@H](CC(=O)O[C@H](CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)C(C)(C)[C@H](CC(=O)O1)O3)O2 ZINC000169362422 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4C[C@@H]5C[C@@H]4CN5)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@@H]2C3)s1 ZINC000169362431 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C\C(C)=C/[C@@H]1CO ZINC000169362433 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C\[C@@H]1CO ZINC000169362434 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C\C(C)=C\[C@@H]1CO ZINC000169362435 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/[C@@H]1CO ZINC000169362436 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)[C@@H]2OC ZINC000169362766 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)[C@@H]2OC ZINC000169362767 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)[C@@H]2OC ZINC000169362768 KI Annotated Anodyne O=C(O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NCCC(=O)O)n4)n3NC(=O)c3cccc([N+](=O)[O-])c3)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000169362840 KI Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169363108 KI Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169363110 KI Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169363111 KI Annotated Bother COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000169363112 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C\C1(C)C ZINC000169363202 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C\C1(C)C ZINC000169363203 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C/C1(C)C ZINC000169363204 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC/C=C\COc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169363341 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC/C=C/COc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169363342 KI Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(CC(C)C)C3)CNC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363469 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(CC(C)C)C3)CNC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363470 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(CC(C)C)C3)CNC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363471 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(CC(C)C)C3)CNC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363472 KI Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@@H]1C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000169363490 KI Annotated Mild CC1(C)[C@]2(C(=O)O[C@H]3CCc4ccc5ccc(=O)oc5c4[C@H]3OC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 ZINC000169363503 KI Annotated Anodyne CC1(C)[C@]2(C)CC[C@]1(C(=O)O[C@@H]1c3c(ccc4ccc(=O)oc34)CC[C@@H]1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O ZINC000169363504 KI Annotated Anodyne CC(=O)O/C1=C(/C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C\CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169363506 KI Annotated Anodyne CC(=O)O/C1=C(/C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169363507 KI Annotated Anodyne CC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C\CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169363508 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@@H](OC)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000169363509 KI Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@H](OC)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000169363510 KI Annotated Mild C=C1/C=C(/C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)[C@@H](C)[C@@H](O)CCCC[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169363750 KI Annotated Mild C=C1C[C@@H]2C/C=C\[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](CC[C@@H](C)[C@@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169363758 KI Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](CC[C@@H](C)[C@@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169363759 KI Annotated Mild C=C1C[C@@H]2C/C=C\[C@H](O)[C@H](C)/C(C)=C/C(=O)O[C@H](CC[C@@H](C)[C@@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169363760 KI Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C/C(=O)O[C@H](CC[C@@H](C)[C@@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169363761 KI Annotated Mild CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CN2C[C@@H](C)C[C@H]3O[C@]4(CC[C@@H]5C(=C4C)C[C@H]4[C@H]5CC=C5C[C@@H](O)CC[C@@]54C)[C@H](C)[C@@H]32)nn1 ZINC000169363826 KI Annotated Anodyne CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CN2C[C@@H](C)C[C@H]3O[C@]4(CC[C@@H]5C(=C4C)C[C@H]4[C@H]5CC=C5C[C@@H](O)CC[C@@]54C)[C@H](C)[C@@H]32)nn1 ZINC000169363874 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)/C=C\C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2C(C)=C(C)[C@@H](O)[C@@H]3/C=C\C[C@H](C)/C=C/1C ZINC000169363946 KI Annotated Mild CC(=O)O[C@H]1C(=O)/C=C\C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2C(C)=C(C)[C@@H](O)[C@@H]3/C=C/C[C@H](C)/C=C/1C ZINC000169363947 KI Annotated Mild CC(=O)O[C@H]1C(=O)/C=C\C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2C(C)=C(C)[C@@H](O)[C@@H]3/C=C\C[C@H](C)/C=C\1C ZINC000169363949 KI Annotated Mild CC(=O)O[C@H]1C(=O)/C=C\C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2C(C)=C(C)[C@@H](O)[C@@H]3/C=C/C[C@H](C)/C=C\1C ZINC000169363950 KI Annotated Mild C=CCO[C@@H]1[C@@H](O)[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@@H]1OC(=O)CCC ZINC000169364045 KI Annotated Mild C=CCO[C@H]1[C@@H](O)[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@@H]1OC(=O)CCC ZINC000169364046 KI Annotated Mild C=CCO[C@H]1[C@@H](OC(=O)CCC)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000169364048 KI Annotated Mild CC1(C)Oc2ccc3c(O)cc(=O)oc3c2[C@@H](OC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169364069 KI Annotated Anodyne CC1(C)Oc2ccc3c(O)cc(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169364070 KI Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](OC(C)=O)C(=O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169364089 KI Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](OC(C)=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169364090 KI Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](OC(C)=O)C(=O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169364091 KI Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](OC(C)=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169364092 KI Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCOc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169364186 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C[C@@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000169364235 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)[C@@H](O)C[C@@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000169364237 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)[C@@H](O)C[C@@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000169364239 KI Annotated Anodyne CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3cccc([N+](=O)[O-])c3)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000169364254 KI Annotated Bother CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/C=C\CCOc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169364329 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/C=C/CCOc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169364330 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CN)c(=O)oc3c2[C@@H](OC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169364385 KI Annotated Anodyne CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364386 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CN)c(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169364387 KI Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364388 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169364446 KI Annotated Clean COCCOCCOCC(=O)O[C@H]1[C@@H](C)C[C@H](C)[C@@H]2[C@@H]1C=C[C@H]1/C(C)=C/C[C@H](O[C@H]3C[C@@](C)([N+](=O)[O-])[C@@H](NC(=O)OC)[C@H](C)O3)/C(C)=C\[C@@H]3[C@@H](O)C=C(C=O)C[C@]34OC(O)=C(C4=O)C(=O)[C@]12C ZINC000169364484 KI Annotated Reactive COCCOCCOCC(=O)O[C@H]1[C@@H](C)C[C@H](C)[C@@H]2[C@@H]1C=C[C@H]1/C(C)=C\C[C@H](O[C@H]3C[C@@](C)([N+](=O)[O-])[C@@H](NC(=O)OC)[C@H](C)O3)/C(C)=C\[C@@H]3[C@@H](O)C=C(C=O)C[C@]34OC(O)=C(C4=O)C(=O)[C@]12C ZINC000169364487 KI Annotated Reactive COCCOCCOCC(=O)O[C@H]1[C@@H](C)C[C@H](C)[C@@H]2[C@@H]1C=C[C@H]1/C(C)=C/C[C@H](O[C@H]3C[C@@](C)([N+](=O)[O-])[C@@H](NC(=O)OC)[C@H](C)O3)/C(C)=C/[C@@H]3[C@@H](O)C=C(C=O)C[C@]34OC(O)=C(C4=O)C(=O)[C@]12C ZINC000169364488 KI Annotated Reactive COCCOCCOCC(=O)O[C@H]1[C@@H](C)C[C@H](C)[C@@H]2[C@@H]1C=C[C@H]1/C(C)=C\C[C@H](O[C@H]3C[C@@](C)([N+](=O)[O-])[C@@H](NC(=O)OC)[C@H](C)O3)/C(C)=C/[C@@H]3[C@@H](O)C=C(C=O)C[C@]34OC(O)=C(C4=O)C(=O)[C@]12C ZINC000169364490 KI Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169364817 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169364818 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169364819 KI Annotated Mild C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169365060 KI Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C ZINC000169365345 KI Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C ZINC000169365347 KI Annotated Mild CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C ZINC000169365349 KI Annotated Mild CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C ZINC000169365350 KI Annotated Mild COc1cccc(C(=O)O[C@H]2[C@H]3[C@]4(C)C(=O)[C@H](OC(C)=O)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2/C=C\CC(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169365402 KI Annotated Anodyne COc1cccc(C(=O)O[C@H]2[C@H]3[C@]4(C)C(=O)[C@H](OC(C)=O)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2/C=C/CC(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169365404 KI Annotated Anodyne Cc1ccc2c(ccn2C[C@@H]2C/C=C\[C@H](c3ccc(C[P@@](C)(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1 ZINC000169365550 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169365889 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl ZINC000169365976 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OC/C=C/c2cnc3ccccc3c2)/C=C\C(C)=C/[C@@H]1CO ZINC000169365985 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OC/C=C/c2cnc3ccccc3c2)/C=C/C(C)=C\[C@@H]1CO ZINC000169365986 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OC/C=C/c2cnc3ccccc3c2)/C=C\C(C)=C\[C@@H]1CO ZINC000169365987 KI Annotated Mild O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/CC[C@H]1Cc1ccc(F)cc1 ZINC000169366034 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000169366037 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169366213 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169366214 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169366215 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](CCO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169366275 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CCO)[C@@H]3OC ZINC000169366276 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(C)=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169366296 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169366298 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(C)=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169366299 KI Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169366308 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169366309 KI Annotated Anodyne CC(C)(C)OC(=O)NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000169366413 KI Annotated Mild CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000169366512 KI Annotated Mild CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000169366513 KI Annotated Mild CCOC(=O)[C@H](N)CCCCn1c(=O)c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2c(c6C)c1=O)[C@@](O)(CC)[C@@]5(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000169366774 KI Annotated Bother CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3 ZINC000169366907 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3 ZINC000169366909 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169366953 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169366955 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169366956 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169366957 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)cc1 ZINC000169367081 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)cc1 ZINC000169367082 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1 ZINC000169367083 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1 ZINC000169367085 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)CC(=O)CCNC2=O)cc1 ZINC000169367168 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)CC(=O)CCNC2=O)cc1 ZINC000169367169 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000169367428 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN4CCOCC4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)c4ccccc4)c4ccccn4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000169367437 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@H]2/C=C(\C)C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C/C=C(\C)[C@@H](OC(C)=O)[C@]21OC(C)=O ZINC000169367923 KI Annotated Mild CC(=O)O[C@H]1[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@H]2/C=C(\C)C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C/C=C(/C)[C@@H](OC(C)=O)[C@]21OC(C)=O ZINC000169367924 KI Annotated Mild CC(=O)O[C@H]1[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@H]2/C=C(/C)C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C/C=C(/C)[C@@H](OC(C)=O)[C@]21OC(C)=O ZINC000169367925 KI Annotated Mild CC(=O)O[C@H]1[C@@H]2CO[C@@H]2[C@@H]2OCOCCOCO[C@H]3C(=O)[C@@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(C)=C3C1(C)C ZINC000169368106 KI Annotated Anodyne COc1cccc(C(=O)O[C@H]2[C@H]3[C@]4(C)C(=O)[C@H](OC(C)=O)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2CCCC(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169368210 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)[C@@H]2O[C@@]13C[C@H](C)[C@H](OC(=O)c1ccccc1)[C@@H]3/C=C(/C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)[C@@H]2O ZINC000169368296 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)C/C=C\c3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169368346 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)C/C=C/c3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C ZINC000169368347 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)[C@@H]2OC ZINC000169368535 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)[C@@H]2OC ZINC000169368536 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)[C@@H]2OC ZINC000169368537 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)[C@@H]2OC ZINC000169368594 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)[C@@H]2OC ZINC000169368595 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)[C@@H]2OC ZINC000169368596 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169368599 KI Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169368668 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169368669 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169368670 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000169368671 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2 ZINC000169368723 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2 ZINC000169368724 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2 ZINC000169368725 KI Annotated Anodyne CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C\C[C@H](C)[C@@H]12 ZINC000169368728 KI Annotated Mild CC1=C[C@@H]2[C@H](C[C@@H]1CC[C@@H](C)[C@@H](O)/C(C)=C/C[C@@H](O)/C=C/[C@@H](C)[C@@H](O)/C=C/C[C@@H](O)/C=C/C[C@@H](O)C[C@@H]1CCCN1C(=N)N)[C@](C)(/C(O)=C1/C(=O)CNC1=O)CC[C@H]2O ZINC000169368773 KI Annotated Mild CC1=C[C@@H]2[C@H](C[C@@H]1CC[C@H](C)[C@@H](O)/C(C)=C/C[C@@H](O)/C=C/[C@@H](C)[C@@H](O)/C=C/C[C@@H](O)/C=C/C[C@@H](O)C[C@@H]1CCCN1C(=N)N)[C@](C)(/C(O)=C1/C(=O)CNC1=O)CC[C@H]2O ZINC000169368774 KI Annotated Mild C#Cc1ccc2[nH]c3c(c2c1)CCN1C[C@H](C[C@@](O)(CC)C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)CC=CN4CC[C@]21[C@@H]43 ZINC000169368797 KI Annotated Mild CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(=O)/C=C/c2ccc(O)c(OC)c2)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169368809 KI Annotated Anodyne C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]43C(=O)O)O[C@H](C)[C@H]1OC ZINC000169368904 KI Annotated Mild C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000169368905 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169368935 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169368936 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C\CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169368937 KI Annotated Mild C=C1/C=C(/C)[C@](C)(O)C[C@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C\CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169368938 KI Annotated Mild CC[C@@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@]13C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]1C=C(C(C)C)[C@@]43C(=O)O)O[C@@H]2C ZINC000169368975 KI Annotated Mild CC[C@@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@@]13C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]1C=C(C(C)C)[C@]34C(=O)O)O[C@@H]2C ZINC000169368976 KI Annotated Mild CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN4CCOCC4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccn4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000169369237 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN1C/C=C/CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000169369500 KI Annotated Anodyne O=C(N[C@H](Cc1ccccc1)[C@@H](O)CN1C/C=C/CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000169369501 KI Annotated Anodyne CCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C\C/C=C\C(C)=C\[C@H]3O[C@@H](C/C=C\C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C ZINC000169369681 KI Annotated Anodyne CCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C\C/C=C\C(C)=C/[C@H]3O[C@@H](C/C=C\C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C ZINC000169369682 KI Annotated Anodyne CCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C\C/C=C/C(C)=C/[C@H]3O[C@@H](C/C=C\C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C ZINC000169369683 KI Annotated Anodyne CCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C\C/C=C/C(C)=C\[C@H]3O[C@@H](C/C=C\C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C ZINC000169369684 KI Annotated Anodyne CCC(=O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@@H]2[C@@]34CCN3C=C[C@@H]5O[C@@]2(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)[C@@H]34)C1 ZINC000169370018 KI Annotated Anodyne CCC(=O)C[C@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@@H]2[C@@]34CCN3C=C[C@@H]5O[C@@]2(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)[C@@H]34)C1 ZINC000169370019 KI Annotated Anodyne Cn1cncc1CN1C[C@@H](N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)C[C@@H]2CC(C#N)=CC=C21 ZINC000169370096 KI Annotated Reactive Cn1cncc1CN1C[C@H](N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)C[C@@H]2CC(C#N)=CC=C21 ZINC000169370097 KI Annotated Reactive CC(=O)O[C@H]1[C@@H](C)/C=C\C(C)(C)[C@H](O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O ZINC000169370202 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)/C=C\C(C)(C)[C@H](O)C[C@@H](OC(C)=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O ZINC000169370203 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](O)C[C@@H](OC(C)=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O ZINC000169370204 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CO)c(=O)oc3c2[C@@H](OC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169370271 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CO)c(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000169370272 KI Annotated Anodyne C=CC[C@@H]1/C=C(/C)CCOC(=O)OC(=O)CCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000169370275 KI Annotated Reactive C=CC[C@H]1/C=C(/C)CCOC(=O)OC(=O)CCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000169370276 KI Annotated Reactive CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)/C=C2/[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)/C=C\C1(C)C ZINC000169370464 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)/C=C\C1(C)C ZINC000169370465 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)/C=C2/[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C1(C)C ZINC000169370466 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C1(C)C ZINC000169370467 KI Annotated Anodyne C=C1[C@H](OCC(C)C)[C@H](OCC(C)C)[C@@H](OC(C)=O)C(C)(C)[C@@H]2O[C@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169370527 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370611 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370612 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370613 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370614 KI Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)/C=C2/[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C\C1(C)C ZINC000169370640 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C\C1(C)C ZINC000169370642 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)/C=C2/[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000169370643 KI Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]45COC(C)(C)O[C@H]5[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169370670 KI Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]45COC(C)(C)O[C@H]5[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169370671 KI Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]45COC(C)(C)O[C@H]5[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169370672 KI Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]45COC(C)(C)O[C@H]5[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169370673 KI Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@@]4(c5ccccc5)O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@]2(O)C(=O)C=C[C@]23C)[C@@]1(C(C)C)O4 ZINC000169370882 KI Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]23O[C@@]4(c5ccccc5)O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@]2(O)C(=O)C=C[C@]23C)[C@@]1(C(C)C)O4 ZINC000169370883 KI Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(c5ccccc5)O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@]2(O)C(=O)C=C[C@]23C)[C@@]1(C(C)C)O4 ZINC000169370884 KI Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]23O[C@]4(c5ccccc5)O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@]2(O)C(=O)C=C[C@]23C)[C@@]1(C(C)C)O4 ZINC000169370885 KI Annotated Mild C=C/C=C\[C@@H](C)[C@@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000169370934 KI Annotated Anodyne C=C/C=C\[C@@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000169370935 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000169370936 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C\c3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169371191 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/c3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169371193 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C\c3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169371195 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/c3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169371196 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000169371217 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C ZINC000169371218 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000169371219 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000169371220 KI Annotated Anodyne CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169371299 KI Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC[C@@H](C)CC ZINC000169371600 KI Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC[C@H](C)CC ZINC000169371601 KI Annotated Mild CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169371604 KI Annotated Anodyne CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169371605 KI Annotated Anodyne CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169371606 KI Annotated Anodyne CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169371607 KI Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OCC(C)C ZINC000169371624 KI Annotated Mild Cc1coc(CN2C[C@H](O)[C@H](OC[C@]34C[C@@H]5[C@H](C)CC[C@H]5[C@]5(C=O)C[C@H]3C=C(C(C)C)[C@@]45C(=O)O)O[C@H](C)C2)c1 ZINC000169371745 KI Annotated Mild Cc1coc(CN2C[C@H](O)[C@H](OC[C@@]34C[C@@H]5[C@H](C)CC[C@H]5[C@]5(C=O)C[C@H]3C=C(C(C)C)[C@@]45C(=O)O)O[C@H](C)C2)c1 ZINC000169371746 KI Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000169371822 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C ZINC000169371823 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000169371824 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000169371825 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1C[C@@]13C(=O)[C@H](O)[C@@H]1C(C)=C(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]23)C1(C)C ZINC000169371839 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1C[C@@]13C(=O)[C@H](O)[C@@H]1C(C)=C(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]23)C1(C)C ZINC000169371840 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@H](C)Oc3ccccc3)C1(C)C)C2 ZINC000169371892 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@H](C)Oc3ccccc3)C1(C)C)C2 ZINC000169371893 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@H](C)Oc3ccccc3)C1(C)C)C2 ZINC000169371894 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@H](C)Oc3ccccc3)C1(C)C)C2 ZINC000169371895 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCCC/C=C\CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000169371898 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000169372299 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(C)=C1C3(C)C ZINC000169372579 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C\[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)N2)O4 ZINC000169372702 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C/[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)N2)O4 ZINC000169372703 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C\[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O4 ZINC000169372704 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C/[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O4 ZINC000169372705 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169372721 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169372722 KI Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169372723 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000169372724 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@@H]1[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(=O)C[C@@H]3CCCN3)[C@]1(O)C(=O)OC)[C@H]2C(=O)OC ZINC000169372798 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@@H]1[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(=O)C[C@@H]3CCCN3)[C@]1(O)C(=O)OC)[C@H]2C(=O)OC ZINC000169372799 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000169373375 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000169373376 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169373438 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169373439 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169373440 KI Annotated Mild CO[C@H]1C[C@H](O[C@@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)C(C)=O)C2)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](C)O2)[C@@H](C)O1 ZINC000169373506 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccc(O)cc5)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000169373507 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccc(O)cc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000169373508 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccc(O)cc5)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000169373509 KI Annotated Anodyne C/C=C/Nc1c(C)c2c3c4c1C(=O)C(=C(/C=N/N1CCN(C)CC1)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169373544 KI Annotated Mild C/C=C/Nc1c(C)c2c3c4c1C(=O)C(=C(/C=N/N1CCN(C)CC1)C4=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169373545 KI Annotated Mild C/C=C/Nc1c(C)c2c3c4c1C(=O)C(=C(/C=N/N1CCN(C)CC1)C4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169373546 KI Annotated Mild C/C=C/Nc1c(C)c2c3c4c1C(=O)C(=C(/C=N/N1CCN(C)CC1)C4=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O2)C3=O ZINC000169373547 KI Annotated Mild C=C1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C\[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169373592 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373606 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373607 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373608 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373609 KI Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@@H]2c2ccccc2)cc1 ZINC000169444399 KI Annotated Anodyne CC[C@@H](C)C(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2c(=O)c(OC)c(-c3ccc(OC(C)=O)cc3)oc12 ZINC000169464260 KI Annotated Anodyne CCCO[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]12OC(=O)c1ccccc1 ZINC000169616841 KI Annotated Anodyne CCCO[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]12OC(=O)c1ccccc1 ZINC000169616842 KI Annotated Anodyne CCO[C@@H]([C@H](C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C ZINC000169633678 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000169637793 KI Annotated Mild CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000169637794 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000169637795 KI Annotated Mild CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000169637796 KI Annotated Mild CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@H]4O ZINC000169641631 KI Annotated Anodyne C[C@H]([C@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(CCC(=O)O4)[C@@H](C)[C@]3(O)C=C[C@@]21C ZINC000169653218 KI Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@H]3O[C@@]45[C@H](O)C[C@@H](c6ccoc6)[C@]4(C)[C@@H](OC(=O)CC(C)C)[C@H](OC=O)[C@@H]([C@@]35C)[C@@]12C ZINC000169654128 KI Annotated Anodyne COC1=C(C)[C@@]2(C)C[C@@H](OC(C)=O)[C@H]3[C@@](C)(C[C@H](C)[C@@]34[C@@](C)(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@]5(C)C[C@]43OC5=O)[C@@H]2CC1=O ZINC000169663661 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@H]3Cc4c(cc(O)c(-c5ccoc5)c4C)[C@]3(C)[C@H](O)[C@@H]3OC[C@@]1(C)[C@H]32 ZINC000169669480 KI Annotated Anodyne COc1cc2c(c(C)c1-c1ccoc1)C[C@H]1[C@@]2(C)[C@H](O)[C@@H]2OC[C@]3(C)[C@H](OC(=O)C(C)C)C[C@H](O)[C@@]1(C)[C@@H]23 ZINC000169669481 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(=O)C(C)C ZINC000169675969 KI Annotated Anodyne CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000169676914 KI Annotated Mild in-man CCOC(=O)[C@@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)[C@H](C)CC ZINC000169676966 KI Annotated Anodyne in-man CCOC(=O)[C@@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)[C@@H](C)CC ZINC000169676967 KI Annotated Anodyne in-man CCOC(=O)[C@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)[C@H](C)CC ZINC000169676968 KI Annotated Anodyne in-man CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@@]54[C@H]76)C[C@@H](C3)[C@@H]1O2 ZINC000169682074 KI Annotated Anodyne in-man N#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1 ZINC000169684961 KI Annotated Mild O=C1Nc2ccc3ncsc3c2[C@@H]1/C=N/c1ccc(S(=O)(=O)NN2C=Cc3ccccc3C2)cc1 ZINC000169685166 KI Annotated Mild O=C1Nc2ccc3ncsc3c2[C@H]1/C=N/c1ccc(S(=O)(=O)NN2C=Cc3ccccc3C2)cc1 ZINC000169685167 KI Annotated Mild O=C(O)N1CCN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)CC1=O ZINC000169685540 KI Annotated Anodyne Cc1cc(/N=N/c2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)ccc1S(=O)(=O)Nc1ccccc1 ZINC000169685997 KI Annotated Clean CC(C)n1cc(C(=O)c2cncc(NC(=O)[C@H](N)Cc3ccc(C(=O)c4ccccc4)cc3)c2)c2cncnc21 ZINC000169686225 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)[C@@H]3CCOC3)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1 ZINC000169686768 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)[C@H]3CCOC3)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1 ZINC000169686769 KI Annotated Anodyne CN[C@@H](COC)[C@@H](O)[C@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1 ZINC000169687730 KI Annotated Reactive CN[C@@H](COC)[C@H](O)[C@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1 ZINC000169687731 KI Annotated Reactive CN[C@@H](COC)[C@@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1 ZINC000169687732 KI Annotated Reactive CN[C@@H](COC)[C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1 ZINC000169687733 KI Annotated Reactive CCOC(=O)c1ccc(-n2c(O)cc(N3CCC(O)(c4ccc(Br)cc4)CC3)c2O)cc1 ZINC000169687810 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/c3ccccc3C(=O)O)c3ccccc3c2=O)c1 ZINC000169688281 KI Annotated Mild Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000169688544 KI Annotated Mild C=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C\CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169690310 KI Annotated Mild C=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169690311 KI Annotated Mild CCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1 ZINC000169691549 KI Annotated Mild CO[C@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169692352 KI Annotated Anodyne CO[C@H]1/C=C\C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169692353 KI Annotated Anodyne CO[C@H]1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169692354 KI Annotated Anodyne CO[C@H]1/C=C\C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]2(C)O[C@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 ZINC000169692355 KI Annotated Anodyne COc1ccc(CN(C)C(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3O)c2)c(OC)c1 ZINC000169693209 KI Annotated Anodyne CC(C)CCC[C@@H](N)[C@@H]1CCN2[C@@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169693596 KI Annotated Anodyne CC(C)CCC[C@H](N)[C@@H]1CCN2[C@@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169693597 KI Annotated Anodyne CC(C)CCC[C@@H](N)[C@H]1CCN2[C@@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169693598 KI Annotated Anodyne CC(C)CCC[C@H](N)[C@H]1CCN2[C@@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169693599 KI Annotated Anodyne CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(Cl)cc4)c3=O)cc2)s1 ZINC000169693831 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000169694130 KI Annotated Mild CC(C)(O)CNC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 ZINC000169694279 KI Annotated Anodyne CCOC(=O)N=[S@@](=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1 ZINC000169694333 KI Annotated Anodyne CCOC(=O)N=[S@](=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1 ZINC000169694334 KI Annotated Anodyne CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1C ZINC000169694335 KI Annotated Anodyne CCOC(=O)N=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1C ZINC000169694336 KI Annotated Anodyne CCOC(=O)N=[S@@](=O)(CC)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@H](C)O)n2)cc1 ZINC000169694337 KI Annotated Anodyne CCOC(=O)N=[S@](=O)(CC)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@H](C)O)n2)cc1 ZINC000169694338 KI Annotated Anodyne C#C[C@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1 ZINC000169694571 KI Annotated Mild COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2)n1 ZINC000169694635 KI Annotated Anodyne CCS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1 ZINC000169694641 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(NS(=O)(=O)C(C)C)c(C)c(OC)c2)n1 ZINC000169694643 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(NS(=O)(=O)C3CC3)c(C)c(OC)c2)n1 ZINC000169694644 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(C)cc(NS(=O)(=O)C(C)C)c2)n1 ZINC000169694649 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694656 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(=O)(=O)C3CC3)c2F)n1 ZINC000169694657 KI Annotated Anodyne CCS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694658 KI Annotated Anodyne CCS(=O)(=O)Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl ZINC000169694662 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(=O)(=O)C3CC3)c2Cl)n1 ZINC000169694663 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694665 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694667 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(C)cc(NS(=O)(=O)CC(F)(F)F)c2F)n1 ZINC000169694683 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CCC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694684 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CCC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694685 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(=O)(=O)C3CC3)c2F)n1 ZINC000169694688 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(=O)(=O)C(C)C)c2F)n1 ZINC000169694690 KI Annotated Anodyne CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694695 KI Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(C)cc(NS(=O)(=O)C(C)C)c2)n1 ZINC000169694697 KI Annotated Anodyne CCCS(=O)(=O)Nc1c(F)ccc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694701 KI Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(C4=NCCS4)cc3)[C@@H]2c2ccccc2OC)cc1 ZINC000169694874 KI Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(C4=NCCS4)cc3)[C@@H]2c2ccccc2OC)cc1 ZINC000169694875 KI Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(C4=NCCS4)cc3)[C@H]2c2ccccc2OC)cc1 ZINC000169694876 KI Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(C4=NCCS4)cc3)[C@H]2c2ccccc2OC)cc1 ZINC000169694877 KI Annotated Anodyne CNC(=O)COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695194 KI Annotated Anodyne CNC(=O)COc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695195 KI Annotated Anodyne CNC(=O)COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695196 KI Annotated Anodyne CNC(=O)COc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695197 KI Annotated Anodyne COC(=O)COCc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695311 KI Annotated Anodyne COC(=O)COCc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695312 KI Annotated Anodyne COC(=O)COCc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695313 KI Annotated Anodyne COC(=O)COCc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169695314 KI Annotated Anodyne CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCc1nnn[nH]1 ZINC000169695419 KI Annotated Anodyne CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCc1nnn[nH]1 ZINC000169695420 KI Annotated Anodyne CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCc1nnn[nH]1 ZINC000169695421 KI Annotated Anodyne CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCc1nnn[nH]1 ZINC000169695422 KI Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4ccsc4)cc3)[C@@H]2C2COC(C)(C)OC2)cn1 ZINC000169695664 KI Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4ccsc4)cc3)[C@@H]2C2COC(C)(C)OC2)cn1 ZINC000169695665 KI Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4ccsc4)cc3)[C@H]2C2COC(C)(C)OC2)cn1 ZINC000169695666 KI Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4ccsc4)cc3)[C@H]2C2COC(C)(C)OC2)cn1 ZINC000169695667 KI Annotated Anodyne COCCOc1cc(F)ccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695950 KI Annotated Anodyne COCCOc1cc(F)ccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695951 KI Annotated Anodyne COCCOc1cc(F)ccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695952 KI Annotated Anodyne COCCOc1cc(F)ccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695953 KI Annotated Anodyne COCCCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696381 KI Annotated Anodyne COCCCOc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696382 KI Annotated Anodyne COCCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696383 KI Annotated Anodyne COCCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696384 KI Annotated Anodyne CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(CO)CO ZINC000169696405 KI Annotated Anodyne CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(CO)CO ZINC000169696406 KI Annotated Anodyne CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(CO)CO ZINC000169696407 KI Annotated Anodyne CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(CO)CO ZINC000169696408 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC3CCOCC3)cc2)no1 ZINC000169696421 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC3CCOCC3)cc2)no1 ZINC000169696422 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OC3CCOCC3)cc2)no1 ZINC000169696423 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OC3CCOCC3)cc2)no1 ZINC000169696424 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N3CCOCC3)cc2)o1 ZINC000169696595 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N3CCOCC3)cc2)o1 ZINC000169696596 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N3CCOCC3)cc2)o1 ZINC000169696597 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N3CCOCC3)cc2)o1 ZINC000169696598 KI Annotated Anodyne COCCOc1ccccc1[C@@H]1[C@@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696643 KI Annotated Anodyne COCCOc1ccccc1[C@H]1[C@@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696644 KI Annotated Anodyne COCCOc1ccccc1[C@@H]1[C@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696645 KI Annotated Anodyne COCCOc1ccccc1[C@H]1[C@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696646 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(=O)NN(C)C)cc2)s1 ZINC000169696695 KI Annotated Reactive Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(=O)NN(C)C)cc2)s1 ZINC000169696696 KI Annotated Reactive Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(=O)NN(C)C)cc2)s1 ZINC000169696697 KI Annotated Reactive Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(=O)NN(C)C)cc2)s1 ZINC000169696698 KI Annotated Reactive Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(=O)NCC#N)cc2)s1 ZINC000169696699 KI Annotated Mild Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(=O)NCC#N)cc2)s1 ZINC000169696700 KI Annotated Mild Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(=O)NCC#N)cc2)s1 ZINC000169696701 KI Annotated Mild Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(=O)NCC#N)cc2)s1 ZINC000169696702 KI Annotated Mild COCCNC(=O)c1ncccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 ZINC000169696711 KI Annotated Anodyne COCCNC(=O)c1ncccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 ZINC000169696712 KI Annotated Anodyne COCCNC(=O)c1ncccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 ZINC000169696713 KI Annotated Anodyne COCCNC(=O)c1ncccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 ZINC000169696714 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(=O)NCCN(C)C)cc2)s1 ZINC000169696719 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(=O)NCCN(C)C)cc2)s1 ZINC000169696720 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(=O)NCCN(C)C)cc2)s1 ZINC000169696721 KI Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(=O)NCCN(C)C)cc2)s1 ZINC000169696722 KI Annotated Anodyne Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)CCO)cc2)cs1 ZINC000169696723 KI Annotated Anodyne Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)CCO)cc2)cs1 ZINC000169696724 KI Annotated Anodyne Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)CCO)cc2)cs1 ZINC000169696725 KI Annotated Anodyne Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)CCO)cc2)cs1 ZINC000169696726 KI Annotated Anodyne COCCN(C)C(=O)c1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 ZINC000169696731 KI Annotated Anodyne COCCN(C)C(=O)c1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 ZINC000169696732 KI Annotated Anodyne COCCN(C)C(=O)c1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 ZINC000169696733 KI Annotated Anodyne COCCN(C)C(=O)c1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 ZINC000169696734 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3CCC(=O)NC(C)C)cc2)no1 ZINC000169696760 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3CCC(=O)NC(C)C)cc2)no1 ZINC000169696761 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3CCC(=O)NC(C)C)cc2)no1 ZINC000169696762 KI Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3CCC(=O)NC(C)C)cc2)no1 ZINC000169696763 KI Annotated Anodyne CCCNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1 ZINC000169698411 KI Annotated Anodyne CC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)Oc3ccc(F)cc3)[C@](C)(c3ccc(Cl)cc3)C2)CC1 ZINC000169698944 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699110 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C1CCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699112 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699115 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CC[C@H](F)C1 ZINC000169699120 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699121 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)CC1(CC#N)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699126 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699127 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699129 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C1CCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699130 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C1CCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699131 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C1CCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699132 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC(F)F ZINC000169699151 KI Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699156 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699159 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC ZINC000169699160 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCC(F)(F)CN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699168 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)C(C)C ZINC000169699169 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CCC ZINC000169699170 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CCC ZINC000169699171 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C(C)C ZINC000169699173 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1(C)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699180 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCC(F)(F)C1 ZINC000169699182 KI Annotated Mild C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CC(F)(F)C1 ZINC000169699200 KI Annotated Mild C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CC(F)(F)C1 ZINC000169699202 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CC(F)(F)C1 ZINC000169699204 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)NC(C)(C)C ZINC000169699214 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)NC(C)(C)C ZINC000169699215 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC ZINC000169699216 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CCCl ZINC000169699217 KI Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699220 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(C(C)(C)C)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699224 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(C)nn1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699225 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnn(-c3ccccc3)c1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699226 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](OC)c1ccccc1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699232 KI Annotated Mild CN[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4cc(C)ccc4F)sc3N)cnn2CC(F)F)CC1 ZINC000169699271 KI Annotated Anodyne CN[C@H]1CCCN(c2c(NC(=O)c3nc(-c4cc(C)ccc4F)sc3N)cnn2CC(F)F)CC1 ZINC000169699288 KI Annotated Anodyne O=C(O)C1CC(N[C@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@H]2O)C1 ZINC000169700224 KI Annotated Anodyne O=C(O)C1(CN[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)CC1 ZINC000169700225 KI Annotated Anodyne O=C1OCCN1C(=O)C1=[N+](c2ccc(Br)cc2)N[C-](c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000169700563 KI Annotated Bother O=C1OCCN1C(=O)C1=[N+](c2ccc(Br)cc2)N[C-](c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000169700576 KI Annotated Bother CCOC(=O)CNC(=O)[C@@H](C1CC1)n1c(C(=O)c2ccccc2)nc2cc(Br)c(Br)cc21 ZINC000169700653 KI Annotated Anodyne CCOC(=O)CNC(=O)[C@H](C1CC1)n1c(C(=O)c2ccccc2)nc2cc(Br)c(Br)cc21 ZINC000169700654 KI Annotated Anodyne CC(C)(C)OC(=O)NC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=O)cc5)coc4c3)C2)CCC1 ZINC000169700870 KI Annotated Mild CN(C(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2cccc3ccccc23)CC[C@@H]1NS(=O)(=O)c1cccc2ccccc12)[C@@H](CCCC(=O)O)C(=O)O ZINC000169701097 KI Annotated Mild CN(C(=O)[C@H]1C[C@@H](OS(=O)(=O)c2cccc3ccccc23)CC[C@@H]1NS(=O)(=O)c1cccc2ccccc12)[C@@H](CCCC(=O)O)C(=O)O ZINC000169701098 KI Annotated Mild CN(C(=O)[C@@H]1C[C@H](OS(=O)(=O)c2cccc3ccccc23)CC[C@@H]1NS(=O)(=O)c1cccc2ccccc12)[C@@H](CCCC(=O)O)C(=O)O ZINC000169701099 KI Annotated Mild CN(C(=O)[C@H]1C[C@H](OS(=O)(=O)c2cccc3ccccc23)CC[C@@H]1NS(=O)(=O)c1cccc2ccccc12)[C@@H](CCCC(=O)O)C(=O)O ZINC000169701100 KI Annotated Mild CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2 ZINC000169702542 KI Annotated Anodyne CCNc1nc2ccc(OC)cc2cc1Cc1c(OC(C)=O)nc(CNC(C)=O)c2cc(OC)c(OC)cc12 ZINC000169703374 KI Annotated Anodyne COc1cncc(-c2ccnc3c2c(C(C)C)nn3-c2ccc(C(N)=O)c(N[C@@H]3CC[C@@H](O)CC3)c2)c1 ZINC000169703454 KI Annotated Anodyne COc1ccc(-c2ccnc3c2c(C(C)C)nn3-c2ccc(C(N)=O)c(N[C@@H]3CC[C@@H](O)CC3)c2)cn1 ZINC000169703457 KI Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)CN)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12 ZINC000169703494 KI Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)c(NCC(F)(F)F)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 ZINC000169703519 KI Annotated Anodyne Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3NC3CCC3)cn2)cn1 ZINC000169703567 KI Annotated Anodyne Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3NC3CCCC3)cn2)cn1 ZINC000169703568 KI Annotated Anodyne CCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(CC)c4)c3)ccnc21 ZINC000169703587 KI Annotated Anodyne O=S1(=O)CC[C@@H](N[C@@H]2CC[C@@H](Nc3cc(-c4ccc(F)c(NCC5CCOCC5)n4)c(Cl)cn3)CC2)C1 ZINC000169703844 KI Annotated Anodyne O=S1(=O)CC[C@H](N[C@@H]2CC[C@@H](Nc3cc(-c4ccc(F)c(NCC5CCOCC5)n4)c(Cl)cn3)CC2)C1 ZINC000169703845 KI Annotated Anodyne CC1(CNc2nc(-c3cc(NC4CCC(NC5CS(=O)(=O)C5)CC4)ncc3Cl)ccc2F)CCOCC1 ZINC000169703850 KI Annotated Anodyne COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)C[C@@H](O)O4)CC2)ccc1Br ZINC000169703927 KI Annotated Anodyne COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)C[C@H](O)O4)CC2)ccc1Br ZINC000169703928 KI Annotated Anodyne COCCOc1cc(CC2CCN(C[C@@H](O)c3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br ZINC000169703929 KI Annotated Anodyne COCCOc1cc(CC2CCN(C[C@H](O)c3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br ZINC000169703930 KI Annotated Anodyne O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3ccc(OCCOCCO)cc3)nc2n1 ZINC000169704114 KI Annotated Anodyne CNC(=O)C(C)(C)/N=C/[C@@H](C=N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 ZINC000169704619 KI Annotated Mild CNC(=O)C(C)(C)/N=C/[C@H](C=N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 ZINC000169704620 KI Annotated Mild CN(C)C(=O)C(C)(C)/N=C/[C@@H](C=N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 ZINC000169704621 KI Annotated Mild CN(C)C(=O)C(C)(C)/N=C/[C@H](C=N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 ZINC000169704622 KI Annotated Mild O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)ccn23)c1 ZINC000169704686 KI Annotated Anodyne COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NOCC#N)c1ccc(F)cc1 ZINC000169704822 KI Annotated Mild COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NOCC#N)c1ccc(F)cc1 ZINC000169704823 KI Annotated Mild [C-]#[N+]c1ccc([C@@H]2c3c(nc(-c4cnc(N)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)cc1 ZINC000169705447 KI Annotated Anodyne [C-]#[N+]c1ccc([C@H]2c3c(nc(-c4cnc(N)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)cc1 ZINC000169705448 KI Annotated Anodyne COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000169705491 KI Annotated Anodyne COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000169705492 KI Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)nn1C)C2=O ZINC000169705537 KI Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)nn1C)C2=O ZINC000169705538 KI Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)nn2C)C3=O)c(OC)n1 ZINC000169705539 KI Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(C)nn2C)C3=O)c(OC)n1 ZINC000169705540 KI Annotated Anodyne CNC(=O)[C@@H]1CC[C@@H](N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000169705554 KI Annotated Anodyne CNC(=O)[C@@H]1CC[C@@H](N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000169705555 KI Annotated Anodyne COC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000169705595 KI Annotated Anodyne COC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000169705596 KI Annotated Anodyne COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705655 KI Annotated Anodyne COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705656 KI Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705809 KI Annotated Mild COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705810 KI Annotated Mild COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)c(F)c2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000169705811 KI Annotated Mild COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(C#N)c(F)c2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000169705812 KI Annotated Mild COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)cc(=O)n2C)C3=O)c(OC)n1 ZINC000169705823 KI Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(C)cc(=O)n2C)C3=O)c(OC)n1 ZINC000169705824 KI Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)cn(C)c2=O)C3=O)c(OC)n1 ZINC000169705825 KI Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(C)cn(C)c2=O)C3=O)c(OC)n1 ZINC000169705826 KI Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O ZINC000169705827 KI Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O ZINC000169705828 KI Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)nnc2OC)C3=O)c(OC)n1 ZINC000169705835 KI Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(C)nnc2OC)C3=O)c(OC)n1 ZINC000169705836 KI Annotated Anodyne COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000169705863 KI Annotated Anodyne COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000169705864 KI Annotated Anodyne COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705865 KI Annotated Anodyne COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705866 KI Annotated Anodyne COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000169705867 KI Annotated Anodyne COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000169705868 KI Annotated Anodyne CCc1nn(Cc2cccc(O[C@H]3CCNC[C@H]3F)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 ZINC000169706555 KI Annotated Anodyne CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C(C)C)CC5)ccn34)c12 ZINC000169706570 KI Annotated Anodyne CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(OC5CCN(C)CC5)ccn34)c12 ZINC000169706572 KI Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(SCCNC(C)=O)ccn34)c12 ZINC000169706585 KI Annotated Anodyne CCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)ccc1F ZINC000169707334 KI Annotated Anodyne CC(C)Oc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)ccc1F ZINC000169707339 KI Annotated Anodyne CCCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)ccc1F ZINC000169707340 KI Annotated Anodyne CCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707355 KI Annotated Anodyne CCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707356 KI Annotated Anodyne CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707357 KI Annotated Anodyne COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1 ZINC000169707359 KI Annotated Anodyne CCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1 ZINC000169707360 KI Annotated Anodyne COCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1 ZINC000169707363 KI Annotated Anodyne COCCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)ccc1F ZINC000169707364 KI Annotated Anodyne COc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)ccc1F ZINC000169707365 KI Annotated Anodyne CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707368 KI Annotated Anodyne COCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1 ZINC000169707373 KI Annotated Anodyne CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1F ZINC000169707386 KI Annotated Anodyne CCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1F ZINC000169707388 KI Annotated Anodyne COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1F ZINC000169707391 KI Annotated Anodyne COCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1F ZINC000169707394 KI Annotated Anodyne O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1 ZINC000169707413 KI Annotated Anodyne O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3cccc(Cl)c3)n2)CN1 ZINC000169707414 KI Annotated Anodyne O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)CN1 ZINC000169707415 KI Annotated Anodyne CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 ZINC000169707420 KI Annotated Anodyne C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(F)c2)c1)C(F)(F)F ZINC000169707424 KI Annotated Anodyne COc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1 ZINC000169707426 KI Annotated Anodyne CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 ZINC000169707429 KI Annotated Anodyne CCOc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707431 KI Annotated Anodyne COc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1 ZINC000169707434 KI Annotated Anodyne C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F ZINC000169707450 KI Annotated Anodyne C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2C2CCOCC2)c1)C(F)(F)F ZINC000169707463 KI Annotated Anodyne O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 ZINC000169707466 KI Annotated Anodyne O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 ZINC000169707467 KI Annotated Anodyne O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 ZINC000169707468 KI Annotated Anodyne C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F ZINC000169707469 KI Annotated Anodyne O=C1NC[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)N1 ZINC000169707473 KI Annotated Anodyne C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F ZINC000169707474 KI Annotated Anodyne C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(F)cc2)c1)C(F)(F)F ZINC000169707475 KI Annotated Anodyne CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F ZINC000169707478 KI Annotated Anodyne CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(F)cc2)c1)C(F)(F)F ZINC000169707479 KI Annotated Anodyne CC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4nc(N)ncc34)c2)c1C(F)(F)F ZINC000169707811 KI Annotated Anodyne CC(C)n1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4nc(N)ncc34)c2)c(C(F)(F)F)n1 ZINC000169707814 KI Annotated Anodyne CC(C)n1cc(C(=O)c2cncc(NC(=O)[C@@H](N)Cc3ccc(C(=O)c4ccccc4)cc3)c2)c2cncnc21 ZINC000169707841 KI Annotated Anodyne CCOc1ncc(C(=O)c2cn(C(C)C)c3ncncc23)cc1NC(=O)Cn1nc(C(F)(F)F)cc1C ZINC000169708030 KI Annotated Anodyne CC1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(C(F)(F)F)c(F)c4)c3)c3cncnc32)COC1 ZINC000169708075 KI Annotated Anodyne CC(C)n1cc(C(=O)c2cncc(NC(=O)Nc3cc(C4CC4)nn3-c3cnn(C)c3)c2)c2cncnc21 ZINC000169708082 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(C)(=O)=O)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000169708095 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(=O)(=O)N(C)C)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000169708096 KI Annotated Anodyne CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1O/N=C(\CC)C(=O)ON ZINC000169708258 KI Annotated Mild Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OCC3CCOCC3)c12 ZINC000169708368 KI Annotated Anodyne CCOc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)ccn1 ZINC000169709240 KI Annotated Anodyne CNC(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)n1 ZINC000169709389 KI Annotated Clean CNC(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)n1 ZINC000169709390 KI Annotated Clean CC(=O)Nc1cncc(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)c1 ZINC000169709434 KI Annotated Anodyne CC(=O)Nc1cncc(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)c1 ZINC000169709435 KI Annotated Anodyne CC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)ccn1 ZINC000169709442 KI Annotated Anodyne CC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)ccn1 ZINC000169709443 KI Annotated Anodyne COCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OCC5CC5)c4)C3)cc2)s1 ZINC000169709544 KI Annotated Anodyne COCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(OCC5CC5)c4)C3)cc2)s1 ZINC000169709545 KI Annotated Anodyne COCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OCC(F)F)c4)C3)cc2)s1 ZINC000169709588 KI Annotated Anodyne COCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(OCC(F)F)c4)C3)cc2)s1 ZINC000169709589 KI Annotated Anodyne C[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 ZINC000169709624 KI Annotated Anodyne C[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 ZINC000169709625 KI Annotated Anodyne C[C@H](NC(=O)c1cnco1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 ZINC000169709647 KI Annotated Anodyne C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 ZINC000169709648 KI Annotated Anodyne COCCN(C)C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 ZINC000169709662 KI Annotated Anodyne COCCN(C)C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 ZINC000169709663 KI Annotated Anodyne CC(=O)NC1CCN(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)CC1 ZINC000169709670 KI Annotated Anodyne CC(=O)NC1CCN(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)CC1 ZINC000169709671 KI Annotated Anodyne CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709694 KI Annotated Anodyne CC(=O)N[C@H]1CCCN(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709695 KI Annotated Anodyne CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709696 KI Annotated Anodyne CC(=O)N[C@H]1CCCN(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709697 KI Annotated Anodyne C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 ZINC000169709728 KI Annotated Anodyne C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 ZINC000169709729 KI Annotated Anodyne CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C(=O)N4CCc5c4ccc(F)c5F)c3)C2)cc1 ZINC000169709754 KI Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(OC)c3)c3nc(N4CCN(C)CC4)ccc32)c1F ZINC000169709986 KI Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(OC)c3)c3nc(N4CCN(CCOC)CC4)ccc32)c1F ZINC000169709987 KI Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(OC)c3)c3nc(N(C)C4CCN(C)CC4)cnc32)c1F ZINC000169709988 KI Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(OC)c3)c3nc(N(C)C4CCN(C)CC4)ncc32)c1F ZINC000169709993 KI Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ncc32)c1F ZINC000169709996 KI Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C5CC5)CC4)ncc32)c1F ZINC000169709997 KI Annotated Anodyne Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5cccc(F)c5)c4=O)cc3c2n1C(C)C ZINC000169710222 KI Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C ZINC000169710225 KI Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C ZINC000169710226 KI Annotated Mild COc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1 ZINC000169710233 KI Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(CC5(O)CCCCC5)c4=O)cc3c2n1C(C)C ZINC000169710240 KI Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CN)c5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C ZINC000169710244 KI Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCN(C)CC1 ZINC000169710248 KI Annotated Mild CN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000169710261 KI Annotated Mild CN1CCC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710263 KI Annotated Mild CCN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5c(C)n(C)n(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000169710264 KI Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCOCC1 ZINC000169710265 KI Annotated Mild CN(C)[C@H]1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn([C@@H](CO)c6cccc(F)c6)c5=O)cc4c32)CC1 ZINC000169710269 KI Annotated Mild CCOc1cc(C(=O)NCC#Cc2ccc3ncc4ncn(C(C)C)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1 ZINC000169710279 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCCCN(CCCCc4ccccc4)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(C)=O ZINC000169710483 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](CCCc4ccnc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169710578 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](CCCc4ccnc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169710579 KI Annotated Mild CS(=O)(=O)c1ccc([C@@H]2CCc3cc(Oc4ncc(C(=O)NCc5ccno5)s4)ccc3O2)cc1 ZINC000169710689 KI Annotated Anodyne CS(=O)(=O)c1ccc([C@H]2CCc3cc(Oc4ncc(C(=O)NCc5ccno5)s4)ccc3O2)cc1 ZINC000169710690 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](/C=C/Cc4ccc5ncccc5c4)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169710707 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](/C=C/Cc4ccc5ncccc5c4)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169710709 KI Annotated Mild O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(Cc3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169710910 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711001 KI Annotated Anodyne CN(CCNC(=O)c1nc(-c2ccccc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O)S(C)(=O)=O ZINC000169711017 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2-c2ccccc2)c1O ZINC000169711047 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711050 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cncc(F)c2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711060 KI Annotated Anodyne Cc1ncccc1-c1nc(C(=O)NCCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12 ZINC000169711061 KI Annotated Anodyne Cc1ccc(-c2nc(C(=O)NCCC(=O)O)c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c23)cn1 ZINC000169711062 KI Annotated Anodyne O=C(NC1(C(=O)O)CC1)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711074 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2ccccn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711077 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2nccs2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711078 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2-c2ccccc2)c1O ZINC000169711082 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cncs2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711084 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cscn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711085 KI Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(CCc3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711086 KI Annotated Anodyne CCOc1ncc(-c2nc(C(=O)NCCC(=O)O)c(O)c3cc(-c4ccccc4)c(=O)n(CC4CCCCC4)c23)cn1 ZINC000169711089 KI Annotated Anodyne CSc1ncc(-c2nc(C(=O)NCCC(=O)O)c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c23)cn1 ZINC000169711090 KI Annotated Anodyne O=C(O)CCNC(=O)c1ncc2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1O ZINC000169711092 KI Annotated Anodyne O=C(O)CCCNC(=O)c1ncc2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711093 KI Annotated Anodyne O=C(O)CCCNC(=O)c1ncc2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1O ZINC000169711096 KI Annotated Anodyne Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711360 KI Annotated Anodyne Cc1cc(CN2CCC[C@@H]2C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)nc1=O ZINC000169711427 KI Annotated Anodyne Cc1cc(CN2CCC[C@H]2C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)nc1=O ZINC000169711428 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OC)cc21 ZINC000169711490 KI Annotated Anodyne CCN1CCN(CCc2ccc(C(=O)Nc3cc(Oc4cc5ccn(C(=O)NC)c5cc4OC)ccn3)cc2)CC1 ZINC000169711501 KI Annotated Anodyne CCN1CCC(n2cc(C(=O)Nc3cc(Oc4cc5ccn(C(=O)NC)c5cc4OC)ccn3)cn2)CC1 ZINC000169711503 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(OC5CCN(CCO)CC5)cc4)c3)c(OC)cc21 ZINC000169711504 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCOC)cc21 ZINC000169711512 KI Annotated Anodyne CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CN(CCO)C3)cc2)c1 ZINC000169711517 KI Annotated Anodyne CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)s2)c1 ZINC000169711522 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@@H]5CO)s4)c3)c(OC)cc21 ZINC000169711525 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OC)cc21 ZINC000169711526 KI Annotated Anodyne CCN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4cc5ccn(C(=O)NC)c5cc4OC)ccn3)s2)CC1 ZINC000169711528 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)s4)c3)c(OC)cc21 ZINC000169711530 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@@H]5CO)cc4)c3)c(OC)cc21 ZINC000169711536 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)cc4)c3)c(OC)cc21 ZINC000169711537 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)(C)O)C5)cc4)c3)c(OC)cc21 ZINC000169711545 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CCN5CCC(O)CC5)cc4)c3)c(OC)cc21 ZINC000169711548 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)(C)O)C5)cc4)c3)c(OCCOC)cc21 ZINC000169711571 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C[C@@H](C)O)C5)cc4)c3)c(OCCOC)cc21 ZINC000169711572 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C[C@H](C)O)C5)cc4)c3)c(OCCOC)cc21 ZINC000169711573 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@@H]5CO)s4)c3)c(OCCOC)cc21 ZINC000169711574 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OCCOC)cc21 ZINC000169711575 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)s4)c3)c(OCCOC)cc21 ZINC000169711578 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C)C5)cc4)c3)c(OCCOC)cc21 ZINC000169711579 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)cc4)c3)c(OCCOC)cc21 ZINC000169711585 KI Annotated Anodyne CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CN(C[C@@H](C)O)C3)cc2)c1 ZINC000169711588 KI Annotated Anodyne CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CN(C[C@H](C)O)C3)cc2)c1 ZINC000169711589 KI Annotated Anodyne CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)c1 ZINC000169711592 KI Annotated Anodyne CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cc2)c1 ZINC000169711600 KI Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C[C@@H](C)O)C5)cc4)c3)c(OCCCOC)cc21 ZINC000169711608 KI Annotated Anodyne N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C(F)F)cc(N4CCN(C5(CS(=O)(=O)c6ccccc6)COC5)CC4)c3Cl)nn12 ZINC000169711939 KI Annotated Mild CN1C(C)(C)CC(Oc2cc(F)c(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)cc2C#N)CC1(C)C ZINC000169711965 KI Annotated Mild CN1C(C)(C)CC(Oc2cc(F)c(C#N)cc2Nc2nc(NC3CC3)c3ncc(C#N)n3n2)CC1(C)C ZINC000169711967 KI Annotated Mild CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)\C=C/C(=O)[C@H](C)C[C@@H]1CCN1C(=O)c2ccccc2C1=O ZINC000169712369 KI Annotated Mild CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)\C=C\C(=O)[C@H](C)C[C@@H]1CCN1C(=O)c2ccccc2C1=O ZINC000169712370 KI Annotated Mild CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C\C(=O)[C@H](C)C[C@@H]1CCN1C(=O)c2ccccc2C1=O ZINC000169712371 KI Annotated Mild CCCO[C@@H]1[C@@H](N(C)C)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]1CCN1C(=O)c2ccccc2C1=O ZINC000169712372 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](/C=C\Cc4cnc5ccccc5c4)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169713984 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](/C=C\Cc4cnc5ccccc5c4)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169713985 KI Annotated Mild Cc1c(/C=C/C(=O)NCCCNCCCNC(=O)/C=C/c2c(C)c(O)c3cccc(O)c3c2O)c(O)c2c(O)cccc2c1O ZINC000169716696 KI Annotated Anodyne O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)CN(c3ccc(Br)cc3)C2=O)cc1 ZINC000169717316 KI Annotated Anodyne O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)CN(c3ccc(Br)cc3)C2=O)cc1 ZINC000169717317 KI Annotated Anodyne O=N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)[C@@H](Cc1ccc(O)c(Br)c1)N=O ZINC000169717450 KI Annotated Reactive O=N[C@H](Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)[C@@H](Cc1ccc(O)c(Br)c1)N=O ZINC000169717451 KI Annotated Reactive O=N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)[C@H](Cc1ccc(O)c(Br)c1)N=O ZINC000169717452 KI Annotated Reactive CC(=O)SCC[C@@H](CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)SC(C)=O ZINC000169719600 KI Annotated Anodyne CC(=O)SCC[C@H](CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)SC(C)=O ZINC000169719601 KI Annotated Anodyne CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCC[C@@H](CCSC(=O)CCC(=O)O)SC(=O)CCC(=O)O ZINC000169719606 KI Annotated Anodyne CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCC[C@H](CCSC(=O)CCC(=O)O)SC(=O)CCC(=O)O ZINC000169719607 KI Annotated Anodyne CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CCC(=O)O ZINC000169719616 KI Annotated Anodyne CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CCC(=O)O ZINC000169719617 KI Annotated Anodyne C[N+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000169720197 KI Annotated Bother COC[C@@H]1OC(=O)C([CH-]N(C)CCCCCC(=O)O)=C2C(=O)C(=O)C3=C([C@@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc45)C[C@@]4(C)C(=O)CC[C@@H]34)[C@@]21C ZINC000169720959 KI Annotated Mild COC[C@H]1OC(=O)C([CH-]N(C)CCCCCC(=O)O)=C2C(=O)C(=O)C3=C([C@@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc45)C[C@@]4(C)C(=O)CC[C@@H]34)[C@@]21C ZINC000169720960 KI Annotated Mild Cc1cc(C)n2nc(C[C@H]3C(=O)C[C@@](CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1 ZINC000169721921 KI Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(=O)c-2c1O ZINC000169721931 KI Annotated Clean Cc1[nH]n(C(=O)c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000169722572 KI Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N[C@@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723146 KI Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N[C@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723147 KI Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N[C@@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723148 KI Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N[C@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723149 KI Annotated Clean CC1=NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N[C@@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723154 KI Annotated Clean CC1=NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N[C@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723155 KI Annotated Clean CC1=NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N[C@@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723156 KI Annotated Clean CC1=NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N[C@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723157 KI Annotated Clean COc1cc(C/N=N\c2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1O ZINC000169723724 KI Annotated Clean C=c1c(-c2c(O)c3cc(O)c(O)/c(=C\C4CCCC4)c3c(O)c2=C)c(O)c2cc(O)c(O)/c(=C\C3CCCC3)c2c1O ZINC000169724232 KI Annotated Clean C=c1c(-c2c(O)c3cc(O)c(O)/c(=C\Cc4ccccc4)c3c(O)c2=C)c(O)c2cc(O)c(O)/c(=C\Cc3ccccc3)c2c1O ZINC000169724234 KI Annotated Clean COC(=O)[C@@H]1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)O[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@H]47)[C@@H]56)CN2CC[C@]4(C1=Nc1ccccc14)[C@@H]23 ZINC000169724859 KI Annotated Anodyne COC(=O)[C@H]1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)O[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@H]47)[C@@H]56)CN2CC[C@]4(C1=Nc1ccccc14)[C@@H]23 ZINC000169724860 KI Annotated Anodyne COC(=O)[C@@H]1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)C[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@]47O)[C@@H]56)CN2CC[C@]4(C1=Nc1ccccc14)[C@@H]23 ZINC000169724861 KI Annotated Anodyne COC(=O)[C@H]1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)C[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@]47O)[C@@H]56)CN2CC[C@]4(C1=Nc1ccccc14)[C@@H]23 ZINC000169724862 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000169725801 KI Annotated Anodyne COc1ccc([C@H]2[C@@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000169725803 KI Annotated Anodyne COc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000169725804 KI Annotated Anodyne COc1ccc([C@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000169725806 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000169725816 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000169725818 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000169725819 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000169725821 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725849 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725851 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725853 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725854 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725863 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725865 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725866 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725868 KI Annotated Bother COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@]23CCN(Cc2ncccc2C)C[C@@H]3C(=O)O)ncn1 ZINC000169727844 KI Annotated Anodyne COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@]23CCN(Cc2ncccc2C)C[C@@H]3C(=O)O)ncn1 ZINC000169727845 KI Annotated Anodyne CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCCN2CCC[C@H]2C(N)=O)cc2ccccc21 ZINC000169729087 KI Annotated Anodyne COc1cc(CCC(=O)[C@@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000169729737 KI Annotated Anodyne COc1cc(CCC(=O)[C@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000169729738 KI Annotated Anodyne COc1cc(CCC(=O)[C@@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000169729739 KI Annotated Anodyne COc1cc(CCC(=O)[C@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000169729740 KI Annotated Anodyne COc1cc(CCC(=O)[C@@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@@H]2c2ccc(O)cc2)ccc1O ZINC000169729749 KI Annotated Anodyne COc1cc(CCC(=O)[C@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@@H]2c2ccc(O)cc2)ccc1O ZINC000169729750 KI Annotated Anodyne COc1cc(CCC(=O)[C@@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@H]2c2ccc(O)cc2)ccc1O ZINC000169729751 KI Annotated Anodyne COc1cc(CCC(=O)[C@H]2C(CCc3ccc(O)c(OC)c3)=NC(=O)N[C@H]2c2ccc(O)cc2)ccc1O ZINC000169729752 KI Annotated Anodyne C[C@@]12C=C[C@@H](O1)c1c2c(O)n(-c2ccc(S(=O)(=O)N/N=C/c3ccc(Cl)c(Cl)c3)cc2)c1O ZINC000169730045 KI Annotated Mild C[C@]12C=C[C@@H](O1)c1c2c(O)n(-c2ccc(S(=O)(=O)N/N=C/c3ccc(Cl)c(Cl)c3)cc2)c1O ZINC000169730046 KI Annotated Mild C[C@@]12C=C[C@H](O1)c1c2c(O)n(-c2ccc(S(=O)(=O)N/N=C/c3ccc(Cl)c(Cl)c3)cc2)c1O ZINC000169730047 KI Annotated Mild C[C@]12C=C[C@H](O1)c1c2c(O)n(-c2ccc(S(=O)(=O)N/N=C/c3ccc(Cl)c(Cl)c3)cc2)c1O ZINC000169730048 KI Annotated Mild CCCn1c2c(c(=O)n(CCC)c1=O)N[C@@H](c1ccc(OCC(=O)NCCNC(=S)Nc3ccc([C@@H]4c5ccc(O)cc5OC5=CC(=O)C=C[C@@H]54)c(C(=O)O)c3)cc1)N2 ZINC000169730282 KI Annotated Mild CCCn1c2c(c(=O)n(CCC)c1=O)N[C@H](c1ccc(OCC(=O)NCCNC(=S)Nc3ccc([C@@H]4c5ccc(O)cc5OC5=CC(=O)C=C[C@@H]54)c(C(=O)O)c3)cc1)N2 ZINC000169730283 KI Annotated Mild CCCn1c2c(c(=O)n(CCC)c1=O)N[C@@H](c1ccc(OCC(=O)NCCNC(=S)Nc3ccc([C@H]4c5ccc(O)cc5OC5=CC(=O)C=C[C@@H]54)c(C(=O)O)c3)cc1)N2 ZINC000169730284 KI Annotated Mild CCCn1c2c(c(=O)n(CCC)c1=O)N[C@H](c1ccc(OCC(=O)NCCNC(=S)Nc3ccc([C@H]4c5ccc(O)cc5OC5=CC(=O)C=C[C@@H]54)c(C(=O)O)c3)cc1)N2 ZINC000169730285 KI Annotated Mild COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1OC ZINC000169731266 KI Annotated Anodyne CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C/C=C/C[C@H](C)[C@@H]1C/C=C/C[C@@H](O)[C@@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1 ZINC000169735342 KI Annotated Anodyne in-vivo COc1cc(C)cc2c1C(=O)c1c(ccc3c1O[C@@]14O[C@@H](C)[C@H]5[C@@]31C(=C(O)C[C@@]5(C)O)C(=O)c1c(O)cccc14)C2=O ZINC000169738410 KI Annotated Mild Cc1c2c(c(CNC(=O)CCN(C)C)c3c4ccccc4n(COCC[Si](C)(C)C)c13)C(=O)N(C)C2=O ZINC000169857923 KI Annotated Anodyne C[C@@H](Nc1nc(Nc2ccc([S@@](=O)(CC=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br)C(C)(C)O ZINC000169918290 KI Annotated Mild C[C@@H](Nc1nc(Nc2ccc([S@](=O)(CC=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br)C(C)(C)O ZINC000169918293 KI Annotated Mild COc1cc(/C=C2\NC(=S)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]2N3C)c(OC)c(C)c1OC ZINC000017188387 KI Annotated Anodyne COC(=O)c1ccccc1NC(=O)/C(=N\NC(C)(C)C)[C@@H](C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000017216614 KI Annotated Mild COC(=O)c1ccccc1NC(=O)/C(=N\NC(C)(C)C)[C@H](C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000017216617 KI Annotated Mild Cc1ccc(NC(=O)/C(C[C@@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@@H]2O)=N/NC(C)(C)C)cc1 ZINC000017216790 KI Annotated Mild Cc1ccc(NC(=O)/C(C[C@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@@H]2O)=N/NC(C)(C)C)cc1 ZINC000017216793 KI Annotated Mild CC(C)(C)C(=O)OC[C@@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000017220473 KI Annotated Clean CC(C)(C)C(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000017220475 KI Annotated Clean CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn1 ZINC000017306947 KI Annotated Mild CC(C)C[C@@H](NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017306974 KI Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017306978 KI Annotated Anodyne CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1 ZINC000017307007 KI Annotated Anodyne CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017307022 KI Annotated Anodyne CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017307025 KI Annotated Anodyne CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CCC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1 ZINC000017307054 KI Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1 ZINC000017307068 KI Annotated Anodyne CC[C@H](C)[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1 ZINC000017307071 KI Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1 ZINC000017307074 KI Annotated Anodyne CC[C@H](C)[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1 ZINC000017307077 KI Annotated Anodyne C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1 ZINC000017307179 KI Annotated Anodyne C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1 ZINC000017307181 KI Annotated Anodyne C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1 ZINC000017307190 KI Annotated Mild C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1 ZINC000017307193 KI Annotated Mild C/C=C\C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1 ZINC000017307263 KI Annotated Anodyne C/C=C\C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1 ZINC000017307266 KI Annotated Anodyne C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O ZINC000017307277 KI Annotated Mild C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O ZINC000017307281 KI Annotated Mild C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1 ZINC000017307351 KI Annotated Anodyne C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1 ZINC000017307354 KI Annotated Anodyne NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1 ZINC000017307373 KI Annotated Anodyne NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1 ZINC000017307377 KI Annotated Anodyne C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 ZINC000017307402 KI Annotated Anodyne C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 ZINC000017307404 KI Annotated Anodyne C/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O ZINC000017307446 KI Annotated Anodyne C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O ZINC000017307450 KI Annotated Anodyne O=C(O)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C[C@@H]2[C@H]2Sc3c(sc(=O)n3-c3ccccc3)[C@H](c3ccccc3)[C@H]12 ZINC000017376641 KI Annotated Anodyne O=C(O)CCCN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5c(sc(=O)n5-c5ccccc5)[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O ZINC000017376644 KI Annotated Anodyne Cc1ccc(C(=O)NCCN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br ZINC000017376901 KI Annotated Anodyne Cc1ccc(C(=O)NCCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br ZINC000017376930 KI Annotated Anodyne CCCCCCNC(=O)N[C@H](C(=O)NCCC[C@H]1CN2C(=NC[C@H]2C)N1CCC(c1ccccc1)c1ccccc1)[C@@H](C)O ZINC000017376953 KI Annotated Anodyne CCCCCCNC(=O)N[C@H](C(=O)NCCC[C@H]1CN2C(=NC[C@H]2C)N1CCC(c1ccccc1)c1ccccc1)[C@H](C)O ZINC000017376956 KI Annotated Anodyne C[C@@H](CN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1 ZINC000017376968 KI Annotated Anodyne C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000017434119 KI Annotated Mild in-vitro Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028753 KI Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028757 KI Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028762 KI Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028767 KI Annotated Reactive CCOC(=O)[P@@](=O)(O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170056849 KI Annotated Reactive CCOC(=O)[P@@](=O)(O)OCCCn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170056852 KI Annotated Reactive Cc1cn([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(CC(=O)O)c1=O ZINC000170171129 KI Annotated Reactive Cc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(CC(=O)O)c1=O ZINC000170171132 KI Annotated Reactive Cc1cn([C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(CC(=O)O)c1=O ZINC000170171135 KI Annotated Reactive Cc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(CC(=O)O)c1=O ZINC000170171137 KI Annotated Reactive CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCCCCO)C2)c2ccccc21 ZINC000017527414 KI Annotated Anodyne CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO ZINC000017527420 KI Annotated Anodyne CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO ZINC000017527422 KI Annotated Anodyne C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 ZINC000017544668 KI Annotated Mild O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544689 KI Annotated Anodyne CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO ZINC000017544693 KI Annotated Anodyne O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544697 KI Annotated Anodyne O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544716 KI Annotated Anodyne CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO ZINC000017544719 KI Annotated Anodyne O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544727 KI Annotated Anodyne O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544731 KI Annotated Anodyne CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO ZINC000017544796 KI Annotated Anodyne O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544811 KI Annotated Anodyne O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544815 KI Annotated Anodyne O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544823 KI Annotated Anodyne C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 ZINC000017544827 KI Annotated Mild CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO ZINC000017544848 KI Annotated Anodyne CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO ZINC000017544861 KI Annotated Anodyne O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000017544873 KI Annotated Anodyne O=C1C(C2=N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 ZINC000017545298 KI Annotated Mild NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000017576974 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000017576979 KI Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000017576991 KI Annotated Reactive NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000017576995 KI Annotated Reactive NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017577000 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017577004 KI Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1 ZINC000017577011 KI Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1 ZINC000017577015 KI Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000017577028 KI Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000017577032 KI Annotated Bother COc1ccc(CCNc2ccc([C@@H](CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1 ZINC000017577036 KI Annotated Bother COc1ccc(CCNc2ccc([C@H](CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1 ZINC000017577040 KI Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000017577056 KI Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000017577060 KI Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000017577084 KI Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000017577088 KI Annotated Bother NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000017577094 KI Annotated Reactive NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000017577098 KI Annotated Reactive NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017577102 KI Annotated Clean NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017577106 KI Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000017577110 KI Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000017577114 KI Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017577118 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000017577122 KI Annotated Clean NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000017577126 KI Annotated Bother NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000017577130 KI Annotated Bother COc1ccc(C2=CC3=C(Br)C(=O)[C@@](C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1 ZINC000017577183 KI Annotated Mild COc1ccc(C2=CC3=C(Br)C(=O)[C@](C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1 ZINC000017577187 KI Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2 ZINC000017577209 KI Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2 ZINC000017577213 KI Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc(OC)cc1 ZINC000017577228 KI Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc(OC)cc1 ZINC000017577232 KI Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596072 KI Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596074 KI Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596085 KI Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596087 KI Annotated Mild CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCN1CCOCC1 ZINC000017596193 KI Annotated Mild CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCN1CCOCC1 ZINC000017596196 KI Annotated Mild C[C@@H]1CC[C@H]2C(=O)N3[C@@H](CC[C@@H](C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2[C@@H]1c1cccc(N2CCOCC2)c1 ZINC000017611407 KI Annotated Anodyne C[C@H]1CC[C@H]2C(=O)N3[C@@H](CC[C@@H](C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2[C@@H]1c1cccc(N2CCOCC2)c1 ZINC000017611410 KI Annotated Anodyne C[C@@H]1CC[C@@H]2C(=O)N3[C@@H](CC[C@@H](C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2[C@@H]1c1cccc(N2CCOCC2)c1 ZINC000017611413 KI Annotated Anodyne C[C@H]1CC[C@@H]2C(=O)N3[C@@H](CC[C@@H](C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2[C@@H]1c1cccc(N2CCOCC2)c1 ZINC000017611416 KI Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000017654028 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\O)O[C@@H]2C(=O)c3cc(Br)ccc3O[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000017654149 KI Annotated Mild O=C1c2cc(Br)ccc2O[C@@H](c2ccc3c(c2)OCO3)[C@@H]1O/C(O)=N/S(=O)(=O)c1ccc(F)cc1 ZINC000017654163 KI Annotated Mild CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000017654230 KI Annotated Mild CCN(CC)CCCN1C=C2C(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1 ZINC000017654264 KI Annotated Mild CCN(CC)CCCN1C=C2C(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1 ZINC000017654266 KI Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(c3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654268 KI Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(c3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654270 KI Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(Cc3ccco3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654300 KI Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(Cc3ccco3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654302 KI Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(Cc3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654309 KI Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(Cc3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654311 KI Annotated Mild C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc(Cl)c2nonc12)CC3 ZINC000017654457 KI Annotated Anodyne CC(=O)OCOCC(=O)OCO[P@@H](=O)[C@@H](OCOC(C)=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 ZINC000017654596 KI Annotated Bother CC(=O)OCOCC(=O)OCO[P@@H](=O)[C@H](OCOC(C)=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 ZINC000017654600 KI Annotated Bother COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O ZINC000017654723 KI Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2[C@@H]3C1 ZINC000017654759 KI Annotated Mild Cc1ccc(S(=O)(=O)/N=C(/N/C(S)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1 ZINC000017746827 KI Annotated Mild COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000017824318 KI Annotated Reactive COc1cc(OC)c(OC)c(C)c1C#C[C@]1(C)OC(=O)O[C@]1(C)C#Cc1c(OC)cc(OC)c(OC)c1C ZINC000018099362 KI Annotated Mild O=C1C(C2=N[C@@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 ZINC000018163697 KI Annotated Mild O=C1C(C2=N[C@@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 ZINC000018163700 KI Annotated Mild COc1ccc(N2C(=O)[C@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000018202622 KI Annotated Anodyne COc1c(OC(C)=O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(/C)C(=O)[C@@H](OC)/C=C\C=C(\C)C(=O)N2C(C)=O ZINC000194847487 KI Annotated Mild COc1c(OC(C)=O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(/C)C(=O)[C@@H](OC)/C=C/C=C(/C)C(=O)N2C(C)=O ZINC000194847505 KI Annotated Mild COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000194958782 KI Annotated Anodyne COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000194958798 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4C[C@H]5C[C@@H]4CN5)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@@H]2C3)s1 ZINC000194997244 KI Annotated Anodyne C=CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000195005521 KI Annotated Mild C=CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000195005545 KI Annotated Mild CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195008833 KI Annotated Reactive CN1CCN(C/C=C/c2ccc3c(c2)C[C@@H]2CC[C@@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000195075559 KI Annotated Anodyne CN1CCN(C/C=C/c2ccc3c(c2)C[C@H]2CC[C@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000195075585 KI Annotated Anodyne O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000195083833 KI Annotated Anodyne Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000195127616 KI Annotated Anodyne Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000195127639 KI Annotated Anodyne CCOC(=O)[C@@H](N)CCCCn1c(=O)c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2c(c6C)c1=O)[C@](O)(CC)[C@]5(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000195161270 KI Annotated Bother COC(=O)c1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@@H]2O[SiH2]C(C)(C)C)ccc1OC ZINC000195162581 KI Annotated Reactive COC(=O)c1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2O[SiH2]C(C)(C)C)ccc1OC ZINC000195162592 KI Annotated Reactive CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195181261 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195181272 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195181282 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195181292 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195202534 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195202543 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195202550 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195202563 KI Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195205638 KI Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195205649 KI Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195205660 KI Annotated Bother COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000195209874 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000195209895 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000195209906 KI Annotated Anodyne CC1(C)[C@]2(C(=O)O[C@@H]3c4c(ccc5ccc(=O)oc45)CC[C@@H]3OC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 ZINC000195219276 KI Annotated Anodyne CC1(C)[C@]2(C)CC[C@]1(C(=O)O[C@H]1CCc3ccc4ccc(=O)oc4c3[C@H]1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O ZINC000195219301 KI Annotated Anodyne Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000195227600 KI Annotated Reactive COCOc1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@@H]2O[SiH2]C(C)(C)C)ccc1OC ZINC000195228134 KI Annotated Reactive COCOc1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2O[SiH2]C(C)(C)C)ccc1OC ZINC000195228143 KI Annotated Reactive COc1ccc(CO[C@@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@H]5CC[C@@H]24)cc1 ZINC000195232875 KI Annotated Anodyne COc1ccc(CO[C@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@H]5CC[C@@H]24)cc1 ZINC000195232883 KI Annotated Anodyne COc1ccc(CO[C@@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@@H]5CC[C@@H]24)cc1 ZINC000195232896 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2C(C)=C(C)[C@@H](O)[C@@H]3/C=C\C[C@H](C)/C=C\1C ZINC000195233170 KI Annotated Mild CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000195238254 KI Annotated Anodyne CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000195238272 KI Annotated Anodyne CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000195238288 KI Annotated Anodyne C[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000195241737 KI Annotated Anodyne C[C@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCN3CCCC[C@@H]3C)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000195241750 KI Annotated Anodyne C[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C ZINC000195241761 KI Annotated Anodyne C[C@H]1CCC[C@H](NC(=O)[C@@H]2N(CCN3CCCC[C@@H]3C)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000195241772 KI Annotated Anodyne CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000195256074 KI Annotated Anodyne CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000195271497 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000195271509 KI Annotated Mild Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000195280976 KI Annotated Reactive C=CCO[C@@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000195308215 KI Annotated Mild C=CCO[C@@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000195308228 KI Annotated Mild Cc1cc(=O)oc2c3c(ccc12)[S@@](=O)[C@@H](C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000195310967 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@@](=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000195310983 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@@](=O)[C@@H](C)[C@@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000195310990 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@@](=O)[C@@H](C)[C@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000195311003 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)[C@H]2OC ZINC000195317148 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)[C@H]2OC ZINC000195317155 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)[C@H]2OC ZINC000195317158 KI Annotated Anodyne COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C[C@@H](O[SiH2]C(C)(C)C)C2=O)cc1[N+](=O)[O-] ZINC000195326218 KI Annotated Reactive COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C[C@H](O[SiH2]C(C)(C)C)C2=O)cc1[N+](=O)[O-] ZINC000195326227 KI Annotated Reactive C[C@@H]1CCCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000195338785 KI Annotated Anodyne C[C@H]1CCCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000195338797 KI Annotated Anodyne COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]23)cc1 ZINC000195346198 KI Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]23)cc1 ZINC000195346215 KI Annotated Reactive CC(=O)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2NC(=O)NC(=O)c2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195353412 KI Annotated Reactive Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000195360697 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000195360706 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000195360715 KI Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)NCc2ccccc2)C3=C1 ZINC000195369723 KI Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NCc2ccccc2)C3=C1 ZINC000195369730 KI Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)NCc2ccccc2)C3=C1 ZINC000195369739 KI Annotated Clean O=C(N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195376558 KI Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195376565 KI Annotated Reactive O=C(N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195376567 KI Annotated Reactive O=C(N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195376572 KI Annotated Reactive O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H]2[C@@H](c3ccccc3)c3sc(=O)n(-c4ccccc4)c3S[C@@H]21 ZINC000195377000 KI Annotated Anodyne O=C(O)CCCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]4Sc5c(sc(=O)n5-c5ccccc5)[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O ZINC000195377007 KI Annotated Anodyne CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195377234 KI Annotated Reactive COC(=O)C/C=C\[C@@H](C)[C@H](/C=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000195377286 KI Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000195377292 KI Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@H](/C=N/O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000195377300 KI Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N/O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000195377309 KI Annotated Mild C[C@@H]1CCCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000195383713 KI Annotated Anodyne C[C@H]1CCCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000195383722 KI Annotated Anodyne CCC/C=C\c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000195393535 KI Annotated Anodyne CC(=O)OC[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(C)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C ZINC000195393909 KI Annotated Mild COc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 ZINC000195394908 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 ZINC000195394914 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 ZINC000195394923 KI Annotated Anodyne C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@@H]([C@H](OC(C)=O)C(=O)OC)[C@@]12C ZINC000195402125 KI Annotated Mild C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]12C ZINC000195402129 KI Annotated Mild C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]12C ZINC000195402136 KI Annotated Mild C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]12C ZINC000195402144 KI Annotated Mild CCN(CC)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195406944 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195406951 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195406958 KI Annotated Anodyne O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1CCCN1[C@]1(C(=O)Nc3ccc(Br)cc31)[C@@H]1CCCN12 ZINC000195408465 KI Annotated Anodyne O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Br)cc31)[C@H]1CCCN12 ZINC000195408478 KI Annotated Anodyne C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@H](O[C@]4(c4ccccc4)C2)[C@H]31 ZINC000195410966 KI Annotated Mild C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@H](O[C@]4(c4ccccc4)C2)[C@@H]13 ZINC000195410975 KI Annotated Mild C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@H](O[C@]4(c4ccccc4)C2)[C@@H]31 ZINC000195410983 KI Annotated Mild C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@H](O[C@]4(c4ccccc4)C2)[C@H]13 ZINC000195410995 KI Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C ZINC000195423680 KI Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C ZINC000195423687 KI Annotated Mild CC(C)=CCC/C(C)=C\CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000195424265 KI Annotated Mild CC(C)=CCC/C(C)=C\CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000195424274 KI Annotated Mild CC(C)=CCC/C(C)=C/CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000195424280 KI Annotated Mild CCN(CC)c1ccc(C2=C3C=CC(CCC(=O)OC)=[N+]3[B-](F)(F)n3c(CCC(=O)OC)ccc32)cc1 ZINC000195428516 KI Annotated Clean CN1CCN(CCCN2CCC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000195448533 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000195452502 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000195452508 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000195452515 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000195454382 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000195454389 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000195454401 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195456895 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195456900 KI Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195456904 KI Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195456911 KI Annotated Mild CC(C)(C)n1c(=O)n2n(c1=O)[C@@H]1c3cccc4cccc(c34)[C@H]2[C@H]2c3cccc4cccc(c34)[C@@H]1n1c(=O)n(C(C)(C)C)c(=O)n12 ZINC000195459956 KI Annotated Anodyne CC(C)(C)n1c(=O)n2n(c1=O)[C@@H]1c3cccc4cccc(c34)[C@H]2[C@H]2c3cccc4cccc(c34)[C@H]1n1c(=O)n(C(C)(C)C)c(=O)n12 ZINC000195459962 KI Annotated Anodyne C[C@@H](CC(=O)O)O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000195461141 KI Annotated Anodyne C[C@@H](CC(=O)O)O[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000195461148 KI Annotated Anodyne CCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000195462511 KI Annotated Mild CCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000195462515 KI Annotated Mild CCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000195462520 KI Annotated Mild C/C1=C\[C@@H](OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000195467133 KI Annotated Reactive C/C1=C/[C@@H](OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000195467137 KI Annotated Reactive C/C(CCC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000195467663 KI Annotated Mild C/C(CCC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000195467667 KI Annotated Mild CCOC1(OCC)[C@@H]2C=C[C@@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H]2COS(=O)(=O)c1ccc(C)cc1 ZINC000195475745 KI Annotated Mild CCOC1(OCC)[C@H]2C=C[C@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H]2COS(=O)(=O)c1ccc(C)cc1 ZINC000195475748 KI Annotated Mild O=S(=O)(c1ccccc1)[C@H]1CN2O[C@]1(S(=O)(=O)c1ccccc1)C[C@H]2c1ccc(Br)cc1 ZINC000195477426 KI Annotated Anodyne O=S(=O)(c1ccccc1)[C@H]1CN2O[C@]1(S(=O)(=O)c1ccccc1)C[C@@H]2c1ccc(Br)cc1 ZINC000195477430 KI Annotated Anodyne CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000195486545 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000195486548 KI Annotated Reactive CC(=O)OC[C@H]1O[C@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195490589 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195491146 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195491150 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195491155 KI Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1([N+](=O)[O-])C=C3c4ccccc4N(C(=O)c4ccccc4)C32[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000195492092 KI Annotated Bother CC(C)OC(=O)[C@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)[C@H]3OC(=O)[C@@H]1[C@@H]32 ZINC000195493434 KI Annotated Anodyne CC(C)OC(=O)[C@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H]([Si](C)(C)c3ccccc3)[C@H]3OC(=O)[C@@H]1[C@@H]32 ZINC000195493438 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195497288 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195497292 KI Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195497296 KI Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195497300 KI Annotated Mild CO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195502756 KI Annotated Mild CO[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195502758 KI Annotated Mild CO[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195502760 KI Annotated Mild CO[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195502763 KI Annotated Mild COc1cc(/C=C/C(=O)OCCCN(C)CCCOC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(OC)c1OC ZINC000195504317 KI Annotated Anodyne COC(=O)/C=C1\[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2cc(C)c(=O)n(C)c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195508985 KI Annotated Reactive COC(=O)/C=C1\[C@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2cc(C)c(=O)n(C)c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195508988 KI Annotated Reactive COC(=O)/C=C1\[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H](n2cc(C)c(=O)n(C)c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195508990 KI Annotated Reactive COC(=O)/C=C1\[C@H](CO[Si](C)(C)C(C)(C)C)O[C@H](n2cc(C)c(=O)n(C)c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195508993 KI Annotated Reactive Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)c2ccc([C@@H](O)/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3nc4ccc([N+](=O)[O-])cc4nc3O)cc2)cc1 ZINC000195509034 KI Annotated Mild Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@H](O)c2ccc([C@@H](O)/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3nc4ccc([N+](=O)[O-])cc4nc3O)cc2)cc1 ZINC000195509036 KI Annotated Mild Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)c2ccc([C@H](O)/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3nc4ccc([N+](=O)[O-])cc4nc3O)cc2)cc1 ZINC000195509039 KI Annotated Mild COC(=O)[C@]12CC[C@H]3CN(C(=O)OCc4ccccc4)[C@H]([C@H]31)[C@H](C(=O)OCC[Si](C)(C)C)N2S(=O)(=O)c1ccc(C)cc1 ZINC000195509133 KI Annotated Anodyne COCCOCOC(C)(C)[C@H](CCOC(C)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C ZINC000195509507 KI Annotated Reactive CC(C)(C)[Si](C)(C)OCC[C@@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1 ZINC000195514743 KI Annotated Reactive CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1 ZINC000195514745 KI Annotated Reactive CC(C)(C)[Si](C)(C)OCC[C@@H]1C[C@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1 ZINC000195514746 KI Annotated Reactive CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1 ZINC000195514748 KI Annotated Reactive Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N ZINC000195516300 KI Annotated Mild Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N ZINC000195516301 KI Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc([C@H](c6ccc(OC)cc6)[C@@H]6Cc7ccccc7N6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000195516313 KI Annotated Anodyne CC[C@@]12C=CCN3CC[C@@]4(c5cc([C@H](c6ccc(OC)cc6)[C@@H]6Cc7ccccc7N6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000195516315 KI Annotated Anodyne CO[C@H](C(=O)O[C@@H]1CN2Cc3cc4c(cc3[C@]13C=C[C@@H](OC(=O)[C@H](OC)c1ccccc1)C[C@H]23)OCO4)c1ccccc1 ZINC000195522105 KI Annotated Anodyne CO[C@H](C(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)[C@@H](OC)c2ccccc2)[C@H]3C1)OCO5)c1ccccc1 ZINC000195522106 KI Annotated Anodyne N#Cc1cnn2ccn([C@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 ZINC000195524712 KI Annotated Mild N#Cc1cnn2ccn([C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 ZINC000195524713 KI Annotated Mild CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195524964 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195524966 KI Annotated Reactive CCOC(=O)C[C@H](SC1=C(S[C@@H](CC(=O)OCC)C(=O)OCC)C(=O)C(S[C@H](CC(=O)OCC)C(=O)OCC)=C(S[C@@H](CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC ZINC000195525209 KI Annotated Mild CCOC(=O)C[C@H](SC1=C(S[C@@H](CC(=O)OCC)C(=O)OCC)C(=O)C(S[C@@H](CC(=O)OCC)C(=O)OCC)=C(S[C@@H](CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC ZINC000195525211 KI Annotated Mild CCOC(=O)C[C@H](SC1=C(S[C@@H](CC(=O)OCC)C(=O)OCC)C(=O)C(S[C@H](CC(=O)OCC)C(=O)OCC)=C(S[C@H](CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC ZINC000195525213 KI Annotated Mild CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195758958 KI Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195758960 KI Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CBr)nn2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195759177 KI Annotated Reactive CCCc1cn([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)nn1 ZINC000195759185 KI Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc([Si](C)(C)C)nn2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195759199 KI Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2nncc2CBr)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195759222 KI Annotated Reactive CCCc1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195759225 KI Annotated Reactive COC(=O)[C@@]12C3=NO[C@]1(C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1[C@@H]2[C@@H](OCc1ccccc1)CC3 ZINC000195761024 KI Annotated Reactive COC(=O)[C@@]12ON=C3CC[C@H](OCc4ccccc4)[C@@H]([C@@H]4OC(C)(C)O[C@@H]4[C@@H]1O[Si](C)(C)C(C)(C)C)[C@]32C(=O)OC ZINC000195761031 KI Annotated Reactive CCOC(=O)[P@@](=O)(O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000195763882 KI Annotated Reactive CC(C)(C)[Si](C)(C)OCC[C@@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@H]2S(=O)(=O)c1ccccc1 ZINC000195765530 KI Annotated Reactive CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@H]2S(=O)(=O)c1ccccc1 ZINC000195765533 KI Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000195769824 KI Annotated Reactive CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)/C=C/NC1=O ZINC000195773295 KI Annotated Anodyne in-man CC(C)OC(=O)[C@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)[C@H]3OC(=O)[C@@H]1[C@H]32 ZINC000195774577 KI Annotated Anodyne CC(C)OC(=O)[C@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H]([Si](C)(C)c3ccccc3)[C@H]3OC(=O)[C@@H]1[C@H]32 ZINC000195774583 KI Annotated Anodyne C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Sn]n3c(c(C)c(CCC(=O)O)c3=CC3=NC(=C4)C(C)=C3CCC(=O)O)=CC1=N2 ZINC000195784725 KI Annotated Anodyne COC(=O)/C=C1/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](n2cc(C)c(=O)n(C)c2=O)O[C@H]1CO[Si](C)(C)C(C)(C)C ZINC000195802153 KI Annotated Reactive COC(=O)/C=C1/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cc(C)c(=O)n(C)c2=O)O[C@H]1CO[Si](C)(C)C(C)(C)C ZINC000195802154 KI Annotated Reactive Cc1cccc(C)c1N(C)CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000195802768 KI Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000195820825 KI Annotated Mild CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000195830500 KI Annotated Anodyne Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(C(N)=CS(=O)(=O)N3C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O ZINC000195840118 KI Annotated Reactive CC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4c(C(=O)O)c(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2c(O)cc(O)c(O)c2C(=O)O)c1O ZINC000195942617 KI Annotated Clean COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1C2=O ZINC000195957372 KI Annotated Clean CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000195977263 KI Annotated Anodyne CC(=O)c1c2c(c3ccc4c(=O)c5c(C(=O)O)c(O)c(O)cc5oc4c3c1C)C(=O)[C@@]1(CC2)COc2cc(O)c(O)c(C(=O)O)c2C1=O ZINC000195977634 KI Annotated Clean COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4COC(=O)[C@@H]4Cc4ccc(O[C@@H](CO)[C@H](O)c5ccc(O)c(OC)c5)c(OC)c4)cc3[C@@H]2CO)ccc1O ZINC000195985612 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(O[C@@H](CO)[C@H](O)c5ccc(O)c(OC)c5)c(OC)c4)cc3[C@@H]2CO)ccc1O ZINC000195985636 KI Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](/C(C=O)=C/O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000195988771 KI Annotated Reactive CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C1(C)C ZINC000196016679 KI Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](C(=O)O)N(C)C)cc1Br)=NO2 ZINC000196021848 KI Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)C(C)C ZINC000196032159 KI Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000196073542 KI Annotated Mild CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]2CSC(=N2)[C@H](C(C)(C)O)OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 ZINC000196074162 KI Annotated Anodyne CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000196091552 KI Annotated Reactive COC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc3c(c(OC)c2C(=O)[C@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@H]1c1ccccc1)OCO3 ZINC000196099579 KI Annotated Anodyne CC(=O)O[C@@H](C)CC(=O)Oc1c(OC(=O)C[C@H](C)O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)OC(C)=O)c(OC(=O)C[C@H](C)O)c1-c1ccc(O)cc1 ZINC000197208111 KI Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c(Br)cc(OCC[C@@H](C(=O)O)[N+](C)(C)C)cc1Br)=NO2 ZINC000197209649 KI Annotated Mild FC(F)(F)c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1 ZINC000197912437 KI Annotated Anodyne CS[C@@]1(C)C(=O)N2[C@H]3N(c4ccc5oc6cc(=O)c(N)c(C(=O)O)c-6nc5c4C(=O)O)c4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000197923531 KI Annotated Bother COc1ccc([C@H]2CC(=O)c3ccc(O[C@@H]4O[C@H](COC(=O)C[C@H](C)CCC[C@H](CO)CCCC(C)C)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000197960215 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000197989058 KI Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000197989082 KI Annotated Anodyne Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000197990199 KI Annotated Reactive COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN(C)C(N)=O)cc1Br)[C@@H]2O ZINC000198011080 KI Annotated Anodyne CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]12 ZINC000198042208 KI Annotated Anodyne C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@H](OC(=O)CCC)[C@@H](OC(C)=O)[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1OO ZINC000198361250 KI Annotated Reactive CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)C2 ZINC000198597765 KI Annotated Anodyne CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@H]1c1ccc(OC)cc1 ZINC000198609170 KI Annotated Anodyne O=C(/C=C/c1ccccc1O)NCCCCN(CCCNC(=O)/C=C/c1ccccc1O)C(=O)/C=C/c1ccccc1O ZINC000198760216 KI Annotated Anodyne COc1cccc2c(-c3c(O)cc(O)c4c3C(=O)c3cc(C)cc(O)c3C4=O)c3c(c(O)c12)C(=O)CC(N)=C3 ZINC000198878872 KI Annotated Clean COc1cc([C@H]2Oc3c(OC)cc([C@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@@H]4CO)cc3[C@@H]2CO)ccc1O ZINC000198910057 KI Annotated Reactive CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000199131147 KI Annotated Anodyne CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000199131214 KI Annotated Anodyne CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000199134343 KI Annotated Anodyne C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1OO ZINC000199202116 KI Annotated Reactive CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCC1CCCCC1 ZINC000199203051 KI Annotated Anodyne O=C(c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@@H](CCO)N(C(=O)c1ccc3c(c1)OCO3)C2)N1CCOCC1 ZINC000199204442 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C(=O)C1=O ZINC000199209927 KI Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](CC(C)C)N(CC2CCCCC2)C(=O)C1=O ZINC000199210631 KI Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199226176 KI Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCC1CCCCC1 ZINC000199226233 KI Annotated Anodyne CC(C)C[C@@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1 ZINC000199226395 KI Annotated Anodyne CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(CC)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000199228548 KI Annotated Anodyne CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(CC)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000199228568 KI Annotated Anodyne CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(CC)cc3)C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000199228588 KI Annotated Anodyne CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(CC)cc3)C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000199228610 KI Annotated Anodyne CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1 ZINC000199235011 KI Annotated Anodyne in-vitro CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(Br)c1 ZINC000199359132 KI Annotated Anodyne CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1c1cccc(Br)c1 ZINC000199359158 KI Annotated Anodyne CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000199359941 KI Annotated Anodyne CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000199359964 KI Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(F)cc1 ZINC000199364940 KI Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(F)cc1 ZINC000199364955 KI Annotated Anodyne CCCCS(=O)(=O)N1C2=NC(C(=O)OCC)=C(C(=O)OCC)[C@@H]3N(Cc4ccc(Br)cc4)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000199420687 KI Annotated Anodyne CCCCS(=O)(=O)N1C2=NC(C(=O)OCC)=C(C(=O)OCC)[C@H]3N(Cc4ccc(Br)cc4)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000199420706 KI Annotated Anodyne COC(=O)C1=C(C)N(C)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000199425528 KI Annotated Anodyne COC(=O)C1=C(C)N(C)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000199425543 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3COC(=O)C3)[C@]12C ZINC000199553535 KI Annotated Anodyne COCCNC(=O)c1c(N)[nH]c(C(=O)c2ccc(Br)cc2)c1-c1ccc(Br)cc1 ZINC000199711169 KI Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccc(Br)cc1 ZINC000199737311 KI Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4c(-c5ccc6c(c5)OCO6)cccc34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 ZINC000199739318 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N(C)[C@H]2C[C@H]3c4cc(-c5ccc6c(c5)OCO6)ccc4CCN3C[C@H]2[C@H](C)O)cc1 ZINC000199740853 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000199742304 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000199742798 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743053 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743359 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000199743479 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743510 KI Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(CCC2=CCCCC2)C1=O ZINC000199743683 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199744115 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199744178 KI Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCC2=CCCCC2)C1=O ZINC000199744308 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199744493 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCC3=CCCCC3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199744701 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199744811 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](COCc4ccccc4)O[C@@H]3C)N(CCC3=CCCCC3)C2=O)CC1 ZINC000199744840 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199745013 KI Annotated Anodyne CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000199745297 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199745570 KI Annotated Anodyne CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199745965 KI Annotated Mild C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(CCCCCCCC)C1=O ZINC000199746439 KI Annotated Mild CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000199746719 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000199748187 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000199748207 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000199748488 KI Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000199763874 KI Annotated Mild O=C(O)CCCC#C/C=C/[C@H](O)[C@H](O)CC/C=C(/Br)C=C(Br)Br ZINC000199770806 KI Annotated Mild O=C(O)CCCC#C/C=C/[C@@H](O)[C@H](O)CC/C=C(/Br)C=C(Br)Br ZINC000199770831 KI Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000199823742 KI Annotated Mild O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000199835269 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)ccc(Cl)c3Cl)SC2=S)CC1 ZINC000199845155 KI Annotated Clean O=C(NCc1ncc[nH]1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000199897051 KI Annotated Anodyne O=C(NCc1ncc[nH]1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000199897083 KI Annotated Anodyne Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCC(=O)O)ccc3n(C)c12 ZINC000002004577 KI Annotated Bother C=c1[nH]n(-c2ccccc2)c(=O)/c1=C(/C=C/c1cccc(OC)c1OC)c1ccc(Br)cc1 ZINC000002296599 KI Annotated Anodyne COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 ZINC000002484603 KI Annotated Bother COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 ZINC000002484606 KI Annotated Bother O=C1Nc2cc3ccccc3cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccccc1 ZINC000002486079 KI Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000002489499 KI Annotated Mild COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000002491670 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000002491671 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000002492636 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000002492639 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000002492641 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000002492644 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2 ZINC000002492657 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2 ZINC000002492658 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000002492667 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000002492669 KI Annotated Anodyne COc1cccc(CC(=O)N(Cc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000002492680 KI Annotated Anodyne COc1cccc(CC(=O)N(Cc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000002492683 KI Annotated Anodyne COCCCN(C(=O)Nc1cccc(SC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492720 KI Annotated Anodyne COCCCN(C(=O)Nc1cccc(SC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492721 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cccnc3SC)C2)c1 ZINC000002493307 KI Annotated Anodyne COc1cc2ncc3c(c2cc1O[C@@H](CN)c1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C ZINC000200362806 KI Annotated Mild COc1cc2ncc3c(c2cc1O[C@H](CN)c1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C ZINC000200362837 KI Annotated Mild COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc(O)c4c3C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O ZINC000200634906 KI Annotated Clean CC[C@H](OC(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1 ZINC000200710968 KI Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@H](O)C[C@]23C(=O)O[C@@]4(CC[C@]12C)C[C@@H]1CCC(=O)C(C)(C)[C@@H]1CC[C@H]43 ZINC000200744018 KI Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](c2c(O)c3ccccc3[nH]c2=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000200765692 KI Annotated Anodyne COC1=Cc2c(-c3cnc4c5c(ccnc35)C=C(OC)C4(OC)OC)cnc3ccnc(c23)C1(OC)OC ZINC000200909766 KI Annotated Anodyne COC1=Cc2ccnc3c(-c4cnc5c6c(ccnc46)C=C(OC)C5(OC)OC)cnc(c23)C1(OC)OC ZINC000200909864 KI Annotated Anodyne CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2cccc3cccnc23)cc1 ZINC000201459439 KI Annotated Anodyne CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc3c(c2)N(C(=O)C2CCC2)CC3)cc1 ZINC000201459693 KI Annotated Anodyne N#Cc1ccccc1N1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1 ZINC000201469708 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000201477874 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000201478455 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2ccco2)C1=O ZINC000201478603 KI Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCc1cccs1 ZINC000201479525 KI Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCc1ccccc1 ZINC000201479630 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N(C)C)CC(=O)N(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000201481614 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000201484529 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C4CCCC4)O[C@@H]3C)N(CCC3=CCCCC3)C2=O)CC1 ZINC000201484576 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3cccc4ccccc34)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000201484687 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(OC)c(OC)c3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000201485327 KI Annotated Anodyne C[C@@]1(F)[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000201506549 KI Annotated Anodyne COC(=O)c1c(O)cc(O)c2c1O[C@@]1(C)C[C@H](c3ccc(O)cc3O)[C@@H](C(=O)c3ccc(O)cc3O)[C@@H]2C1 ZINC000201673753 KI Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC(=O)[C@H]1[C@@]1(C)CC[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC=C3[C@]1(C)C=O ZINC000202022165 KI Annotated Mild CNC(=O)c1cnc(N2CCN(C3CCN([C@H]4CCc5cc(Cl)ccc54)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000202221315 KI Annotated Anodyne CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000203456995 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203457068 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2cccc3ccccc23)C1=O ZINC000203457101 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3cccc4ccccc34)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203457164 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccc(Cl)cc2Cl)C1=O ZINC000203457271 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccc(Cl)cc3Cl)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203457310 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203457876 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203457884 KI Annotated Anodyne CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000203457891 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203458034 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458075 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(OC)c(OC)c3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458092 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccccc3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458154 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458171 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458266 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccco2)C1=O ZINC000203458275 KI Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(CCC2=CCCCC2)C1=O ZINC000203458333 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203458522 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2cccc3ccccc23)C1=O ZINC000203458536 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203458943 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]3C3CC3)N(CCC3=CCCCC3)C2=O)CC1 ZINC000203458951 KI Annotated Anodyne CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000203459041 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459091 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCCCCCCC)C1=O ZINC000203459120 KI Annotated Mild CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203459189 KI Annotated Mild CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459370 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459499 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459598 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000203459624 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459683 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459690 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccccc3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459757 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459773 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459793 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccco2)C1=O ZINC000203459801 KI Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(CCC2=CCCCC2)C1=O ZINC000203459846 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459955 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460171 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460177 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(OC)c(OC)c3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460188 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccccc3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460237 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460252 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460272 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccco2)C1=O ZINC000203460279 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460291 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2cccc3ccccc23)C1=O ZINC000203460325 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3cccc4ccccc34)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460394 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460601 KI Annotated Anodyne CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000203460610 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460691 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203461356 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203461369 KI Annotated Anodyne CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccccc2)C1=O ZINC000203461378 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203461437 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203461495 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccc(Cl)cc2Cl)C1=O ZINC000203461504 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccc(Cl)cc3Cl)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203461568 KI Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2cccc3ccccc23)C1=O ZINC000203461703 KI Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3cccc4ccccc34)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203461764 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461867 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(OC)c(OC)c3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461883 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccccc3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461936 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461946 KI Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461965 KI Annotated Anodyne CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000203464417 KI Annotated Anodyne CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCSCC1 ZINC000203464426 KI Annotated Anodyne CCOC(=O)[C@]12CCCCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)NCCCOC ZINC000203464542 KI Annotated Anodyne CCOC(=O)[C@]12CCCCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)NCCCN1CCCC1=O ZINC000203464659 KI Annotated Anodyne CCOC(=O)[C@]12CCCCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000203464711 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)N(CCc3ccc(Cl)cc3)C3=CCCCCC[C@@]32C(=O)OCC)CC1 ZINC000203464718 KI Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCC1CCCCC1 ZINC000203464940 KI Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCc1ccc(OC)c(OC)c1 ZINC000203464971 KI Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCCc1ccccc1OC ZINC000203465014 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)cc2)C2=CCN(C(=O)OC(C)(C)C)C[C@]21C(=O)OCC ZINC000203465038 KI Annotated Anodyne C=CCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4cccc(-c5cccc(F)c5)c4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000203467393 KI Annotated Mild COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5cccc(C)c5)cccc4c3CCN2C[C@H]1[C@H](C)O ZINC000203468746 KI Annotated Anodyne CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCc2cccc3ccccc23)C(=O)N2CCCC=C21 ZINC000203469105 KI Annotated Anodyne CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCCC=C21 ZINC000203469160 KI Annotated Anodyne CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc32)[C@H]1c1ccccc1 ZINC000203470098 KI Annotated Anodyne CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc32)[C@@H]1c1ccccc1 ZINC000203470104 KI Annotated Anodyne CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc32)[C@H]1c1ccccc1 ZINC000203470189 KI Annotated Anodyne CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc32)[C@@H]1c1ccccc1 ZINC000203470193 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCOCC3)CC(=O)N(c3ccc(C#N)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470336 KI Annotated Mild COc1ccc(S[C@]2(C(=O)N3CCOCC3)CC(=O)N(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470430 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N(C)C)CC(=O)N(S(=O)(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470475 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470492 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N(S(=O)(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470733 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(C(C)=O)CC3)CC(=O)N(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470745 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(C(C)=O)CC3)CC(=O)N(C(=O)CCc3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470750 KI Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(C(C)=O)CC3)CC(=O)N(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470758 KI Annotated Anodyne COC(=O)c1cccc(N2C(=O)C[C@](Sc3ccc(OC)cc3)(C(=O)N3CCOCC3)[C@H]2c2ccc(OC)cc2)c1 ZINC000203470987 KI Annotated Anodyne CCCCN1CC(=O)N2[C@H](C[C@@]3(n4ccc5ccccc54)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]23)C1=O ZINC000203471084 KI Annotated Anodyne COC(=O)[C@@H]1C[C@@]2(c3ccccc3)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1C(=O)CNC1CCCCC1 ZINC000203471140 KI Annotated Anodyne Nc1[nH]c(/C=C2/CCCC[C@@H]2n2[nH]c(=O)n(-c3ccccc3)c2=O)c(Cc2ccccc2)[n+]1Cc1ccccc1 ZINC000203471366 KI Annotated Anodyne Nc1[nH]c(/C=C2/CCCC[C@H]2n2[nH]c(=O)n(-c3ccccc3)c2=O)c(Cc2ccccc2)[n+]1Cc1ccccc1 ZINC000203471372 KI Annotated Anodyne COC(=O)[C@@]1(C(C)C)N=C(c2cc(OC)c(OC)c(OC)c2)[C@]2(O1)C(=O)N(Cc1cn(Cc3ccccc3)nn1)c1ccc(F)cc12 ZINC000203473183 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000203473440 KI Annotated Anodyne CCN(C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)c1cccnc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000203473719 KI Annotated Bother CCCNC(=O)N1[C@@H](CO)[C@H](c2ccc(C3=CCCC3)cc2)[C@@H]1CN(CC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000203473745 KI Annotated Bother Cc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3ccccc23)n1CC1CCCCC1 ZINC000203531384 KI Annotated Anodyne C=C1[C@H](OC(=O)CCC)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000203552720 KI Annotated Mild CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(C[C@@H]6CC[C@H](C5)N6)OC4=O)cn3)nc2n1C1CCCCC1 ZINC000204065004 KI Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC[C@H]3OB(O)c4ccccc43)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204162954 KI Annotated Anodyne in-vitro CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC[C@@H]3OB(O)c4ccccc43)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204864661 KI Annotated Anodyne N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2)n1 ZINC000204947429 KI Annotated Mild C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)Cc1csc2ccccc12 ZINC000205114318 KI Annotated Anodyne C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)Cc1csc2ccccc12 ZINC000205114332 KI Annotated Anodyne O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCN[C@@H]2CCOC2=O)c1 ZINC000205286307 KI Annotated Anodyne O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCN[C@H]2CCOC2=O)c1 ZINC000205286321 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330562 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330579 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccccc3Cl)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330595 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccccc3Cl)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330614 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3cccc(Cl)c3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330636 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3cccc(Cl)c3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330651 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330674 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205330692 KI Annotated Anodyne O=C1NC(=O)N(Cc2cccc3cnccc23)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205341868 KI Annotated Anodyne O=C1NC(=O)N(Cc2cccc3cnccc23)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205341883 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC(CN2C(=O)NC(=O)[C@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1 ZINC000205342579 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC(CN2C(=O)NC(=O)[C@@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1 ZINC000205342595 KI Annotated Anodyne O=C1NC(=O)N(CC2CCN(Cc3ccccc3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205343389 KI Annotated Anodyne O=C1NC(=O)N(CC2CCN(Cc3ccccc3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205343404 KI Annotated Anodyne O=C1NC(=O)N(CC2CCN(C(=O)c3ccccc3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205343955 KI Annotated Anodyne O=C1NC(=O)N(CC2CCN(C(=O)c3ccccc3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205343971 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C3CCCCC3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205346092 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C3CCCCC3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205346103 KI Annotated Anodyne NC(=O)c1ccc(-c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc3cn[nH]c3c2)cc1 ZINC000205349675 KI Annotated Anodyne CN1CCN(C23C[C@H](NC(=O)CN4CCCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000205390956 KI Annotated Anodyne CN1CCN(C23C[C@H](NC(=O)CCN4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000205390980 KI Annotated Anodyne CN1CCN(C23C[C@H](NCCC(=O)N4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000205392444 KI Annotated Anodyne O=S(=O)(c1cc(F)ccc1OC(F)(F)F)N1Cc2nccnc2-n2ccnc2[C@H]1Cc1ccccc1 ZINC000205483387 KI Annotated Anodyne O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F ZINC000205497035 KI Annotated Anodyne O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F ZINC000205507410 KI Annotated Anodyne O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F ZINC000205510419 KI Annotated Anodyne O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F ZINC000205518168 KI Annotated Anodyne CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000205556090 KI Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C1=O ZINC000205713979 KI Annotated Mild CCn1c(=O)n2n(c1=O)[C@@]1(C=C3CCCC[C@H]32)N=C(NC(=O)c2ccccc2)N(Cc2ccccc2)[C@H]1Cc1ccccc1 ZINC000205717700 KI Annotated Anodyne CSc1c(-c2c(-c3c[nH]c4ccc(O)cc34)c(=O)n3c4ccc(O)cc4c4cc(C(=O)O)nc2c43)n(C)c[n+]1C ZINC000205743641 KI Annotated Bother CCOC(=O)C[C@H](SC1=C(S[C@H](CC(=O)OCC)C(=O)OCC)C(=O)C(S[C@H](CC(=O)OCC)C(=O)OCC)=C(S[C@@H](CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC ZINC000205819758 KI Annotated Mild O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000205828058 KI Annotated Anodyne CCCCNC(=O)[C@@H](C(C)=O)N(Cc1ccc(OC)cc1OC)C(=O)Cc1ccc(Cl)cc1Cl ZINC000205861121 KI Annotated Anodyne CCCCNC(=O)[C@H](C(C)=O)N(Cc1ccc(OC)cc1OC)C(=O)Cc1ccc(Cl)cc1Cl ZINC000205861141 KI Annotated Anodyne O=C(Cn1ccnc1[N+](=O)[O-])NCCC[Si](F)(c1cccc2ccccc12)c1cccc2ccccc12 ZINC000205875852 KI Annotated Unstable CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)cc1 ZINC000206040620 KI Annotated Anodyne O=S(=O)(Nc1ccncn1)c1ccc2c(OCc3nccn3Cc3ccc(Cl)cc3)nccc2c1 ZINC000206089994 KI Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1ccc(CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)cc1)=NO2 ZINC000206289305 KI Annotated Anodyne N/C(=N\c1ccc(-c2ccc(-c3ccc(/N=C(\N)c4ccccn4)cc3OCCO)o2)c(OCCO)c1)c1ccccn1 ZINC000206504779 KI Annotated Mild in-vivo COc1cccc(CN(C(=O)Nc2ccccc2F)[C@H]2C[C@@H]3C(=O)Nc4cc(F)ccc4C(=O)N3C2)c1 ZINC000206767407 KI Annotated Anodyne COC(=O)c1c(C#N)c(OC)cc(O)c1CSC[C@@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(=O)NCCN1CCCCC1 ZINC000206838152 KI Annotated Mild COC(=O)[C@H](CCCCN)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCCN)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000206885657 KI Annotated Bother COC(=O)[C@H](CCCCN)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](CCCCN)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000206885703 KI Annotated Bother COC(=O)[C@H](CCCCN)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](CCCCN)C(=O)OC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000206885750 KI Annotated Bother COC(=O)[C@@H](CCCCN)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](CCCCN)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000206885793 KI Annotated Bother NCCO[P@](=O)(O)OC[C@H](O)COC(=O)/C=C/CCCCC[C@H]1O[C@]2(CCCCCCCCCCCCCCOC[C@@H](N)COS(=O)(=O)O)CC[C@@H](O)[C@H]1O2 ZINC000207164326 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1ccnn1 ZINC000207182387 KI Annotated Anodyne CC(=O)O[C@@]1(C)C(=O)O[C@@H]2C[C@H]1C[C@H]2[C@H]1CC[C@@]2(C)C3=C(C[C@]45OC(=O)C[C@H]4OC(C)(C)[C@@H]5C=C3)C(=O)C[C@]12C ZINC000207189716 KI Annotated Mild C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1OCCS(C)(=O)=O ZINC000207214102 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1OCCS(C)(=O)=O ZINC000207214254 KI Annotated Anodyne Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](N)[C@H](OCCS(C)(=O)=O)[C@H](C)C3)ccc2F)c(F)c1 ZINC000207214319 KI Annotated Anodyne Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](OCCS(C)(=O)=O)[C@H](N)C3)ccc2F)c(F)c1 ZINC000207228845 KI Annotated Anodyne C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1n1cncn1 ZINC000207302971 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cncn1 ZINC000207303015 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2[C@@H]2C(=C[C@H](C)[C@@]1(C)O)C=C1OCOC1=C2OC ZINC000207536253 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2[C@@H]2C(=C[C@H](C)[C@@]1(C)O)C=C1OCOC1=C2OC ZINC000207536301 KI Annotated Anodyne COc1c(O)c(O)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H](C)C2 ZINC000207627517 KI Annotated Clean CC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCNCC1 ZINC000207715582 KI Annotated Reactive CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@](O)(C(C)(C)O)[C@H](O)C3)[C@]12C ZINC000207715842 KI Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000207727242 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN6CCOCC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000207729549 KI Annotated Mild CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1c(-c2ccccc2)nn2ncccc12 ZINC000207743827 KI Annotated Anodyne CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCNCC1 ZINC000207759554 KI Annotated Reactive CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC1COC1 ZINC000207759653 KI Annotated Reactive C=CCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000209372062 KI Annotated Mild COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3ccccc3F)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000209557134 KI Annotated Reactive COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3ccc(C)cc3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000209564810 KI Annotated Reactive COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3sccc3C)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000209564964 KI Annotated Reactive C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCOCC3)cn2)cs1)C(F)(F)F ZINC000209574416 KI Annotated Anodyne C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N(C)C)cn2)cs1)C(F)(F)F ZINC000209574460 KI Annotated Anodyne CO[C@H]1COC[C@@H]1N(C)c1nc2cc(-c3nc(=O)o[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1 ZINC000209635258 KI Annotated Anodyne COc1cc2c(=O)c3c(O)c(C/C=C(\C)CO)c(O)cc3oc2c(O)c1CC[C@](C)(O)CCCC(C)(C)O ZINC000209796501 KI Annotated Bother C=C1C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O[C@H](CC(=O)O)C1 ZINC000210359659 KI Annotated Mild O=C(N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000210459456 KI Annotated Bother COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@H]3COC(=O)[C@@H]3Cc3cc(OC)c4c(c3)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)cc(OC)c2O)ccc1O ZINC000210461804 KI Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)c2cc(C[C@H]3COC(=O)[C@@H]3Cc3cc(OC)c4c(c3)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)cc(OC)c2O)ccc1O ZINC000210461836 KI Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@H]3C(=O)OC[C@@H]3Cc3cc(OC)c4c(c3)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)cc(OC)c2O)ccc1O ZINC000210461904 KI Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)c2cc(C[C@H]3C(=O)OC[C@@H]3Cc3cc(OC)c4c(c3)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)cc(OC)c2O)ccc1O ZINC000210461936 KI Annotated Anodyne O=C(/C=C\c1ccccc1O)NCCCCN(CCCNC(=O)/C=C\c1ccccc1O)C(=O)/C=C\c1ccccc1O ZINC000213082877 KI Annotated Anodyne O=C(/C=C\c1ccccc1O)NCCCN(CCCCNC(=O)/C=C/c1ccccc1O)C(=O)/C=C\c1ccccc1O ZINC000213082940 KI Annotated Anodyne O=C(/C=C\c1ccccc1O)NCCCCN(CCCNC(=O)/C=C/c1ccccc1O)C(=O)/C=C\c1ccccc1O ZINC000213083004 KI Annotated Anodyne O=C(/C=C/c1ccccc1O)NCCCCN(CCCNC(=O)/C=C/c1ccccc1O)C(=O)/C=C\c1ccccc1O ZINC000213083069 KI Annotated Anodyne C[C@@H](O)CCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 ZINC000213912734 KI Annotated Anodyne COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 ZINC000214730655 KI Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN(C)C(N)=O)cc1Br)[C@H]2O ZINC000214877092 KI Annotated Anodyne O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C[C@H](O)CO)nccc2c1 ZINC000215504513 KI Annotated Anodyne O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C[C@@H](O)CO)nccc2c1 ZINC000215504562 KI Annotated Anodyne COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@@H](C)[C@H]1C(=O)O ZINC000215566089 KI Annotated Anodyne O=C(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc3cn[nH]c3c2)n1)c1ccccc1 ZINC000215797357 KI Annotated Anodyne CS(=O)(=O)N1CC=C(c2cc3cc(C4CCN(c5nnc(C(F)(F)F)s5)CC4)oc3cn2)CC1 ZINC000215832864 KI Annotated Anodyne O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23C[C@@H]4C[C@H](C2)CC(OC(=O)C(F)(F)F)(C4)C3)cc1F ZINC000216245996 KI Annotated Anodyne O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)cc1F ZINC000216248498 KI Annotated Anodyne CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F ZINC000216268883 KI Annotated Anodyne O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F ZINC000216269309 KI Annotated Anodyne CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1 ZINC000217126076 KI Annotated Anodyne COc1cc(CN(C[C@@H]2CC[C@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000217398785 KI Annotated Anodyne COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C(=O)CN(C)C)CC4)c3c2)cc(Cl)c1O ZINC000217400022 KI Annotated Anodyne C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(C=C3c4cc(O)cc(O)c4C(=O)c4c(O)cc(C)c(c43)O2)NC1=O ZINC000217502894 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(NC(=O)c6ccc(N7CCN(C)CC7)cc6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217542943 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCc5ccnc(N(C)C)c5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217544641 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NNc5ccccc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217545436 KI Annotated Reactive C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(F)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217546081 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(OC)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217546499 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(OC)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217546582 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217548158 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(C)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217554666 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(C)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217554739 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(C(=O)OCC)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217557662 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCc5ccc(N(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217560491 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NC5CCN(C(=O)c6ccc(N7CCN(C)CC7)cc6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217561187 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(CCO)cc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217562322 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(CCO)cc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217562404 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(OCCN(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217562745 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(CC)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217563508 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(CC)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217563611 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCOCC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217566816 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCOCC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217566890 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)NN6CCN(C)CC6)cc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217571684 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)N6CCN(C)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217572907 KI Annotated Mild C=CCN1CC(=O)N2[C@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCC(O)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217575920 KI Annotated Mild C=CCN1CC(=O)N2[C@H](CN(Cc3cccc4c(C(=O)Nc5ccc(N6CCC(O)CC6)nc5)cn(C)c34)C(=O)[C@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1 ZINC000217576007 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCC(O)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217576093 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCC(O)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217576180 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCC(N7CCN(C)CC7)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217577312 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6C[C@@H]7CCN(C)[C@@H]7C6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217577625 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(OCCOC)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217580883 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN6CCC(O)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217581872 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN6CCC(O)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217581944 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5cnc(N6CCN(C(C)C)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217582909 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCCN(C)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217583427 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5cnc(N(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217583646 KI Annotated Mild O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000217615837 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)=C(F)F)CC1 ZINC000217616498 KI Annotated Anodyne Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2s1 ZINC000217617046 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1 ZINC000217619298 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000217620826 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)(F)F)CC1 ZINC000217621282 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1)N1CCC(O)(c2ccccc2)CC1 ZINC000217623250 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(CO)(c2ccccc2)CC1 ZINC000217623468 KI Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000217624368 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(CO)(Cc2ccccc2)CC1 ZINC000217624600 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)(F)F)CC1 ZINC000217625463 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1 ZINC000217630023 KI Annotated Anodyne Cc1cc(C(=O)N2CCC(O)(c3cccc(F)c3F)CC2)ccc1NS(=O)(=O)c1cccc2nccnc12 ZINC000217630578 KI Annotated Anodyne N#Cc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2)CC1 ZINC000217630901 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(c2ccccc2)CC1 ZINC000217631705 KI Annotated Anodyne CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1 ZINC000217635376 KI Annotated Anodyne COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(Cc2ccccc2)CC1 ZINC000217638470 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(C[C@@H]2CC2(F)F)CC1 ZINC000217642562 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(C[C@H]2CC2(F)F)CC1 ZINC000217642654 KI Annotated Anodyne Cc1nc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1 ZINC000217643004 KI Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1 ZINC000217712647 KI Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1 ZINC000217719638 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1 ZINC000217728339 KI Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2C#N)CC1 ZINC000217750113 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2scnc2Cl)CC1 ZINC000217760704 KI Annotated Anodyne C[C@@H](CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4sc(N)nc34)cc2)CC1)C(F)(F)F ZINC000217764531 KI Annotated Anodyne C[C@H](CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4sc(N)nc34)cc2)CC1)C(F)(F)F ZINC000217764615 KI Annotated Anodyne Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CCCC(F)(F)F)CC4)cc3)cccc2s1 ZINC000217769107 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2nc(Cl)cs2)CC1 ZINC000217788735 KI Annotated Anodyne Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5cccc(F)c5F)CC4)cc3)cccc2s1 ZINC000217792084 KI Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2C#N)CC1 ZINC000217813813 KI Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2F)CC1 ZINC000217836942 KI Annotated Anodyne O=S(=O)(Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F ZINC000217934820 KI Annotated Anodyne Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1 ZINC000218128707 KI Annotated Anodyne Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)NCCN1CCCC1 ZINC000218128811 KI Annotated Anodyne CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(C5CCOCC5)c4)cc32)c1C ZINC000218150522 KI Annotated Anodyne CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4CCN(c5ncccn5)CC4)cc32)c1C ZINC000218174751 KI Annotated Anodyne CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4CCN(C5CCN(C(C)=O)CC5)CC4)cc32)c1C ZINC000218174890 KI Annotated Anodyne COc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000218625481 KI Annotated Anodyne COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000218625549 KI Annotated Anodyne COc1cc(CN(C[C@H]2CC[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000218625637 KI Annotated Anodyne COc1cc(CN(C[C@H]2CC[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000218625716 KI Annotated Anodyne COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000218626483 KI Annotated Anodyne Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 ZINC000218784576 KI Annotated Anodyne Cc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 ZINC000218784662 KI Annotated Anodyne Cc1cc(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c(C)o1 ZINC000218788370 KI Annotated Anodyne Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c(C)o1 ZINC000218788442 KI Annotated Anodyne Cc1ccc(F)c(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c1 ZINC000218792666 KI Annotated Anodyne Cc1ccc(F)c(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c1 ZINC000218792738 KI Annotated Anodyne N#Cc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncc(C(F)(F)F)cc4F)cc3C3(CCS(=O)(=O)CC3)[C@@H]2C2CC2)c1 ZINC000218851739 KI Annotated Mild N#Cc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncc(C(F)(F)F)cc4F)cc3C3(CCS(=O)(=O)CC3)[C@H]2C2CC2)c1 ZINC000218851819 KI Annotated Mild CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(C[C@@H]6CC[C@H](C5)N6C)OC4=O)cn3)nc2n1C1CCCC1 ZINC000218961691 KI Annotated Anodyne O=C(Cc1cccs1)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219000864 KI Annotated Anodyne C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC3)cn2)cs1)C(F)(F)F ZINC000219005005 KI Annotated Anodyne O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCCCC2)cn1 ZINC000219015089 KI Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000219160239 KI Annotated Reactive C=CCN1CC(=O)N2[C@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN6CCOCC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000219185822 KI Annotated Mild C=CCN1CC(=O)N2[C@H](CN(Cc3cccc4c(C(=O)Nc5ccc(NCCN6CCOCC6)nc5)cn(C)c34)C(=O)[C@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1 ZINC000219185899 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN6CCOCC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000219185971 KI Annotated Mild C[C@H]1CN(c2nc(SCCc3ccc(NS(C)(=O)=O)cc3)c(C#N)c3c2COC(C)(C)C3)C[C@@H](C)O1 ZINC000219375729 KI Annotated Mild C[C@H]1CN(c2nc(SCCc3ccc(NS(C)(=O)=O)cc3)c(C#N)c3c2COC(C)(C)C3)C[C@H](C)O1 ZINC000219375801 KI Annotated Mild C[C@@H]1CN(c2nc(SCCc3ccc(NS(C)(=O)=O)cc3)c(C#N)c3c2COC(C)(C)C3)C[C@@H](C)O1 ZINC000219375872 KI Annotated Mild COc1ccc(C(=O)NC[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000219449091 KI Annotated Anodyne Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(O)c8c1c2c(c34)c(c78)c65 ZINC000219581820 KI Annotated Bother CN(C)CC(=O)N1C[C@H]2C[C@H]1CN2c1c(C(=O)C2CC2)cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc12 ZINC000219859935 KI Annotated Anodyne CN(C)CC(=O)N1C[C@H]2C[C@H]1CN2c1c(C(=O)C2CC2)cnc2ccc(-c3ccc(O)c(Cl)c3)cc12 ZINC000219860286 KI Annotated Anodyne C[C@@H]1O[C@@H](O[C@H](C)CCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 ZINC000219963114 KI Annotated Anodyne in-vitro C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 ZINC000219963799 KI Annotated Anodyne in-vitro CC[C@@](O)(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@](O)(CC)c3ccccc3)s2)s1)c1ccccc1 ZINC000219981589 KI Annotated Anodyne COc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1N ZINC000022450571 KI Annotated Anodyne Cc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O ZINC000220110608 KI Annotated Anodyne Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCN6C(=O)C4CC4)n3c2)cn1 ZINC000220152777 KI Annotated Anodyne NC(=O)c1ccc(-c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc3cn[nH]c3c2)cc1 ZINC000220233864 KI Annotated Anodyne COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3n1)[C@@H]2c1ccc(Cl)cc1 ZINC000220242889 KI Annotated Anodyne COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3n1)[C@H]2c1ccc(Cl)cc1 ZINC000220242973 KI Annotated Anodyne O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc3[nH]c(=O)ccc3c2)c1 ZINC000220409315 KI Annotated Anodyne CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1 ZINC000220411308 KI Annotated Anodyne O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2cc(-c3ccncc3)n[nH]2)c1 ZINC000220427243 KI Annotated Anodyne COc1ncc(-n2nc3c(c2C(F)(F)F)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000220443598 KI Annotated Anodyne COc1ncc(-n2nc3c(c2C(F)(F)F)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000220443657 KI Annotated Anodyne COc1cc2nc(N3CCC(N(C)C(=O)[C@H]4CCCN4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC ZINC000220504416 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2nc(Cl)cs2)CC1 ZINC000220521382 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3[nH]cnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000220521816 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccc(F)cc2)CC1 ZINC000220582392 KI Annotated Anodyne Cc1nsc(NS(=O)(=O)c2cc(F)c(OC[C@@H]3CNCC[C@H]3c3ccc(Cl)cc3)cc2F)n1 ZINC000220588116 KI Annotated Anodyne O=S(=O)(Nc1nncs1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F ZINC000220594450 KI Annotated Anodyne O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F ZINC000220602945 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCC(O)(Cc2ccccc2)CC1 ZINC000220603005 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(Cc2ccccc2)CC1 ZINC000220603084 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3ocnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000220603446 KI Annotated Anodyne Cc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000220603809 KI Annotated Anodyne COc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000220624100 KI Annotated Anodyne CC(C)(O)CCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000220624285 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2F)CC1 ZINC000220643198 KI Annotated Anodyne N#Cc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000220643275 KI Annotated Anodyne N#Cc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1 ZINC000220643367 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2F)CC1 ZINC000220680481 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(F)c2)CC1 ZINC000220680738 KI Annotated Anodyne Cc1nc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000220700988 KI Annotated Anodyne Cc1nc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)ccc1F ZINC000220701173 KI Annotated Anodyne COc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1 ZINC000220701265 KI Annotated Anodyne COc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000220719033 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccc(F)c(Br)n2)CC1 ZINC000220719114 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ncccc2Cl)CC1 ZINC000220736303 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccncc2Cl)CC1 ZINC000220736622 KI Annotated Anodyne N[C@@H](CO[P@](=O)(O)O[C@@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O ZINC000220956451 KI Annotated Anodyne N[C@@H](CO[P@](=O)(O)O[C@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O ZINC000220956584 KI Annotated Anodyne O=C(c1cccc(F)c1I)N1[C@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cn1)C2 ZINC000221038702 KI Annotated Anodyne Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cn2)C3)c1I ZINC000221045690 KI Annotated Anodyne N#C[C@H]1C[C@@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1 ZINC000221094859 KI Annotated Mild N#C[C@H]1C[C@@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1 ZINC000221094921 KI Annotated Mild N#C[C@H]1C[C@@H](NC(C2CC2)C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221124092 KI Annotated Mild N#C[C@H]1C[C@H](NC(C2CC2)C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221124196 KI Annotated Mild CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3cncc(Br)c3)cn2)n1 ZINC000221128284 KI Annotated Anodyne CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ncc(Oc3cncc(Br)c3)cn2)n1 ZINC000221128349 KI Annotated Anodyne N#C[C@H]1C[C@H](N(CC2CC2)C2COC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221151121 KI Annotated Mild N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2)n1 ZINC000221155347 KI Annotated Mild N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)Nc3ccc4cccnc4c3)cc2)n1 ZINC000221217237 KI Annotated Mild CCNC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000221253631 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1 ZINC000221259638 KI Annotated Anodyne CC(C)(O)C1CC(CN[C@H]2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(C(F)(F)F)cc4)n3)[C@H](C#N)C2)C1 ZINC000221260605 KI Annotated Mild O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCC3)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000221260890 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1 ZINC000221266197 KI Annotated Anodyne N#Cc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1 ZINC000221271594 KI Annotated Anodyne COc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1 ZINC000221271812 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCC(O)(Cc2ccccc2)CC1 ZINC000221272160 KI Annotated Anodyne Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(/C=C/CC(F)(F)F)CC4)cc3)cccc2s1 ZINC000221277389 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3ccnnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000221278916 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)n2ccc3cccnc32)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000221279350 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2c[nH]c3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000221280998 KI Annotated Anodyne CC(C)CC1(OP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000221282241 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3snnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000221282729 KI Annotated Anodyne O=C(c1cc(F)c(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2)CC1 ZINC000221285712 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1F)N1CCC(O)(c2ccccc2)CC1 ZINC000221286122 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCCC(F)F)CC1 ZINC000221288364 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1 ZINC000221294587 KI Annotated Anodyne CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000221299264 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(C[C@@H]2CC2(F)F)CC1 ZINC000221303238 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(C[C@H]2CC2(F)F)CC1 ZINC000221303296 KI Annotated Anodyne COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(OC)c(Nc2ccccc2P(C)(C)=O)n1 ZINC000221363402 KI Annotated Anodyne CC(C)(O)CCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 ZINC000221390767 KI Annotated Anodyne CC(C)(O)CCCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 ZINC000221392034 KI Annotated Anodyne Cn1ncc(NC(=O)c2csc(-c3c(F)cc([C@H]4CCCO4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 ZINC000221414542 KI Annotated Anodyne CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O ZINC000221479152 KI Annotated Anodyne in-vitro CCC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)c(O)c3)OC2=O)[C@](O)(C(C)=O)[C@H](O)C1=O ZINC000221589655 KI Annotated Mild CCC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)c(O)c3)OC2=O)[C@@](O)(C(C)=O)[C@H](O)C1=O ZINC000221589750 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC(C)=O ZINC000221643506 KI Annotated Anodyne O=S(=O)(c1ccccc1OC(F)(F)F)N1Cc2cncnc2-n2ccnc2[C@H]1Cc1ccccc1 ZINC000221682896 KI Annotated Anodyne CN1O[C@@H]2COCC#Cc3ccccc3C#CCOC[C@@H]2[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C ZINC000221725138 KI Annotated Reactive CN1CC(N2CCN(c3ccc(Nc4cc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C1 ZINC000221747162 KI Annotated Anodyne CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc([C@@H]5CCNC5)n4)cc32)c1C ZINC000221771479 KI Annotated Anodyne CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc([C@H]5CCNC5)n4)cc32)c1C ZINC000221771533 KI Annotated Anodyne CN1CCN(C(=O)c2ccc(/C=C3\C(=O)Nc4ccc(-c5csc(-c6ccccc6)n5)cc43)[nH]c2=O)CC1 ZINC000221772410 KI Annotated Anodyne Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccc(C#N)cc4)cc32)c(C)c1C(=O)N1CCN(C)CC1 ZINC000221772902 KI Annotated Anodyne N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1C[C@@H](O)CO ZINC000221785437 KI Annotated Anodyne in-vitro N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1C[C@H](O)CO ZINC000221789230 KI Annotated Anodyne in-vitro N#C[C@H]1C[C@@H](C(=O)N[C@@H](C2CC2)C(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 ZINC000221838192 KI Annotated Mild COc1ccccc1[C@@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC(C)C ZINC000221839038 KI Annotated Anodyne N#C[C@@H]1C[C@H](C(=O)N[C@H](C2CC2)C(F)(F)F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 ZINC000221845152 KI Annotated Mild C[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1cc(Cl)ccc1OCC(F)(F)F ZINC000221852833 KI Annotated Anodyne N#C[C@H]1C[C@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1 ZINC000221857310 KI Annotated Mild CC1(C)CN([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc([C@@](C)(O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000221864967 KI Annotated Mild N#C[C@H]1C[C@@H](C(=O)N[C@H](C2CC2)C(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 ZINC000221865212 KI Annotated Mild CC1(C)CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc([C@@](C)(O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000221865354 KI Annotated Mild N#C[C@@H]1C[C@H](C(=O)N[C@@H](C2CC2)C(F)(F)F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 ZINC000221871117 KI Annotated Mild CC1(C)CN([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc([C@](C)(O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000221885915 KI Annotated Mild N#C[C@H]1C[C@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1 ZINC000221886087 KI Annotated Mild CC1(C)CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc([C@](C)(O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000221886750 KI Annotated Mild NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n32)cc1 ZINC000221947239 KI Annotated Anodyne CN(c1nc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(F)c3)c2n1)C1CCCCC1 ZINC000221953357 KI Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000222006639 KI Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000222006692 KI Annotated Anodyne O=c1nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c(Cc2cc(F)cc(F)c2)c1I ZINC000222024555 KI Annotated Anodyne O=c1nc(SCCOc2ccc([N+](=O)[O-])cc2)[nH]c(Cc2cc(F)cc(F)c2)c1I ZINC000222026538 KI Annotated Anodyne O=c1nc(SCCOc2ccc([N+](=O)[O-])cc2)[nH]c(Cc2ccccc2)c1I ZINC000222057702 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000222075363 KI Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000222075420 KI Annotated Anodyne COCc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222077695 KI Annotated Anodyne COCc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222077744 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080444 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080493 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222082832 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222082883 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1 ZINC000222083099 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1 ZINC000222083154 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3F)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222083645 KI Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccccc3F)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222083702 KI Annotated Anodyne COCC(C)(C)NC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222119777 KI Annotated Anodyne COCC(C)(C)NC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222119837 KI Annotated Anodyne COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C ZINC000222139408 KI Annotated Reactive O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1 ZINC000222175724 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@@](=O)[C@@H](C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000222360543 KI Annotated Anodyne COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N2C1)O3 ZINC000222402697 KI Annotated Anodyne Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3C)[nH]c3ccccc23)cc(C)c1Cl ZINC000222496045 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000222508571 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000222508628 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1C[C@@H]3CC[C@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000222508698 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C[C@@H]3CC[C@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000222508754 KI Annotated Anodyne CC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1 ZINC000222517538 KI Annotated Anodyne COC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1 ZINC000222611956 KI Annotated Anodyne N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1 ZINC000222620780 KI Annotated Anodyne O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F ZINC000222639342 KI Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1 ZINC000222861456 KI Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1 ZINC000222861519 KI Annotated Anodyne Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1CNc1cnc2[nH]c(C(=O)O)cc2c1 ZINC000222895219 KI Annotated Anodyne COC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1 ZINC000222914261 KI Annotated Anodyne COC(=O)c1cc2cc(CNc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1 ZINC000222914602 KI Annotated Anodyne COC(=O)c1cc2cc(COc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1 ZINC000222914782 KI Annotated Anodyne C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1 ZINC000222969930 KI Annotated Anodyne C=CC(=O)Nc1cccc(-n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1 ZINC000222974072 KI Annotated Anodyne C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCCC)nc32)c1 ZINC000222974235 KI Annotated Clean C=CC(=O)Nc1cccc(-n2c(=O)cc(C(F)(F)F)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1 ZINC000222975821 KI Annotated Anodyne CN(CCC(F)(F)F)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1 ZINC000222976536 KI Annotated Mild CN(CCC(F)(F)F)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1 ZINC000222976617 KI Annotated Mild CN(C(C1CC1)C1CC1)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1 ZINC000222977063 KI Annotated Mild CN(C(C1CC1)C1CC1)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1 ZINC000222977226 KI Annotated Mild C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1 ZINC000222981398 KI Annotated Anodyne C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1 ZINC000222981481 KI Annotated Anodyne C=CC(=O)Nc1cccc(-n2c(=O)cc(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1 ZINC000222987750 KI Annotated Anodyne Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O ZINC000222995022 KI Annotated Anodyne in-vitro COc1cc(OCc2csc(C3(N)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000223007611 KI Annotated Anodyne NC(=O)[C@H]1CCCN(c2nc(N3[C@H]4CC[C@H]3CC(CO)C4)nc3scc(-c4ccccc4Cl)c23)C1 ZINC000223007899 KI Annotated Anodyne CN1CC[C@H](N(C)CC2CCN(c3nc(N4CCCC[C@@H]4C(N)=O)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000223009522 KI Annotated Anodyne COc1cc(OCc2cccc(C3(O)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000223064159 KI Annotated Anodyne N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCCc1ccc(O)cc1 ZINC000223373538 KI Annotated Anodyne CC(C)(/C=C(\C#N)C(=O)N1CC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1 ZINC000223572130 KI Annotated Reactive CC(C)(/C=C(\C#N)C(=O)N1CC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1 ZINC000223572189 KI Annotated Reactive C[C@@](O)(C(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1)C(F)(F)F ZINC000223711647 KI Annotated Anodyne CC[C@](O)(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@](O)(CC)c3ccccc3)s2)s1)c1ccccc1 ZINC000223712720 KI Annotated Anodyne CC[C@](O)(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@](O)(CC)c3ccccc3)s2)s1)c1ccccc1 ZINC000223717597 KI Annotated Anodyne O=C(CN1C(=O)OC[C@H]1c1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)CN3C(=O)OC[C@H]3c3ccccc3)s2)s1 ZINC000223718605 KI Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(OC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 ZINC000223901163 KI Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@H]2c3cccc(OC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 ZINC000223901211 KI Annotated Anodyne COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCCNC(=O)OC(C)(C)C ZINC000224007141 KI Annotated Anodyne Cn1nccc1-c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1 ZINC000224066479 KI Annotated Anodyne Cn1nccc1-c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1 ZINC000224066529 KI Annotated Anodyne COc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)cn(C)c2=O)C3=O)c(OC)n1 ZINC000224109937 KI Annotated Anodyne COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(C)cn(C)c2=O)C3=O)c(OC)n1 ZINC000224109989 KI Annotated Anodyne CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c1C ZINC000224258052 KI Annotated Anodyne CCOc1cc(-c2ccc(CC(=O)Nc3ccc(OCCO)c(C(F)(F)F)c3)c(F)c2F)c[nH]c1=O ZINC000224269544 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2)CC1 ZINC000224362511 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3nccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000224382938 KI Annotated Anodyne C[C@@H](CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)F ZINC000224383156 KI Annotated Anodyne C[C@H](CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)F ZINC000224383212 KI Annotated Anodyne CNc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CC(C)C)CC4)cc3)cccc2s1 ZINC000224392307 KI Annotated Anodyne CC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC1COC1 ZINC000224472052 KI Annotated Reactive CCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3C)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224686287 KI Annotated Anodyne CCNC(=S)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 ZINC000224690611 KI Annotated Anodyne CCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224697067 KI Annotated Anodyne CCNS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224707217 KI Annotated Anodyne COC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 ZINC000224707574 KI Annotated Anodyne Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CCCn3c(=O)[nH]c4ccccc43)cc2F)cn1 ZINC000224712932 KI Annotated Anodyne Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)NC4CCOCC4)cnn23)c1 ZINC000224713391 KI Annotated Anodyne Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)/N=C/N(C)C)cnn12 ZINC000224716908 KI Annotated Mild Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)NC(=O)C(F)(F)F)cnn12 ZINC000224732173 KI Annotated Anodyne CCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3Cl)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224736045 KI Annotated Anodyne Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CCCS(=O)(=O)C3CCCCC3)cc2F)cn1 ZINC000224794745 KI Annotated Anodyne COc1cc(CN(CC2(C(=O)O)CC2)[C@@H]2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O ZINC000224843177 KI Annotated Anodyne COc1cc(CN(CC2(C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O ZINC000224843232 KI Annotated Anodyne COc1cc(CN(CC2CC(C(=O)O)C2)[C@H]2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O ZINC000224865965 KI Annotated Anodyne Cc1cc(Cl)ccc1Nc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)cnc2c(S(=O)(=O)NC(=O)C3CC3)cnn12 ZINC000224900586 KI Annotated Anodyne COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O ZINC000224909661 KI Annotated Anodyne COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O ZINC000224909702 KI Annotated Anodyne O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCCN1CCNCC1 ZINC000224928408 KI Annotated Anodyne CCCN1CCN(CCC/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)CC1 ZINC000022581435 KI Annotated Mild CCCN1CCN(CCC/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)CC1 ZINC000022581439 KI Annotated Mild CCCN1CCN(CCC/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)CC1 ZINC000022581446 KI Annotated Mild CCCN1CCN(CCC/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)CC1 ZINC000022581451 KI Annotated Mild Cc1ccc([C@@H]2CC(=O)C(/C=N/CCN3CCN(CC(=O)Nc4cc(C)cc(C)c4)CC3)=C(O)C2)cc1 ZINC000022930790 KI Annotated Mild O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-c3ccccc3)ncnc21 ZINC000022937600 KI Annotated Anodyne O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-c3ccccc3)ncnc21 ZINC000022937604 KI Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-c3cccs3)ncnc21 ZINC000022937620 KI Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2cccs2)c2ncnc1-2 ZINC000022937624 KI Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2ccccc2)c2ncnc1-2 ZINC000022937627 KI Annotated Anodyne Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1Cl ZINC000022941215 KI Annotated Anodyne Nc1nc(SCCN2CCN(Cc3ccccc3C(F)(F)F)CC2)nc(N)c1Cc1ccccc1 ZINC000022941221 KI Annotated Anodyne N#CCOc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)N(OC(=O)C(F)(F)F)c3ccncn3)ccc12 ZINC000225106107 KI Annotated Mild O=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC23CC4C[C@@H](C2)C(F)(F)[C@@H](C4)C3)cc1F ZINC000225208732 KI Annotated Anodyne COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4C[C@@H](C2)C(F)(F)[C@@H](C4)C3)cc1F ZINC000225225357 KI Annotated Anodyne O=C(NS(=O)(=O)N1CCC2(CC1)COC2)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F ZINC000225247657 KI Annotated Anodyne N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC(N)=O ZINC000225843995 KI Annotated Anodyne in-vitro CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1 ZINC000226027308 KI Annotated Anodyne CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)cn1 ZINC000226027329 KI Annotated Anodyne CCN(C(=O)O)S(=O)(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 ZINC000226051722 KI Annotated Anodyne COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)N(C(=O)O)C(C)(C)C)CC3)cc12 ZINC000226060947 KI Annotated Anodyne CC(=O)O[C@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000230049518 KI Annotated Mild in-man CC(=O)O[C@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]12O ZINC000230049526 KI Annotated Mild in-man COc1ccc2cc1/C=C\N=C(/O)[C@@H](Cc1ccccc1)/N=C(\O)[C@@H]1[C@@H](CCN1C(=O)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000230064596 KI Annotated Mild in-man COc1ccc2cc1/C=C/N=C(\O)[C@@H](Cc1ccccc1)/N=C(\O)[C@@H]1[C@@H](CCN1C(=O)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000230064602 KI Annotated Mild in-man CN[C@@H](C)/C(O)=N/[C@@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C\N=C(/O)[C@@H](Cc3ccccc3)/N=C(\O)[C@@H]21)C(C)C ZINC000230064609 KI Annotated Mild in-man CN[C@@H](C)/C(O)=N/[C@@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C/N=C(\O)[C@@H](Cc3ccccc3)/N=C(\O)[C@@H]21)C(C)C ZINC000230064615 KI Annotated Mild in-man COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3nc(C)cs3)nc2c1Cl ZINC000230817467 KI Annotated Anodyne CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@](O)([C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)CC[C@@]3(O)[C@@H]1C[C@H]2OC(C)=O ZINC000238730754 KI Annotated Mild COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)c4cc(OC)c(OC)c(OC)c4)(C1)[C@@H]23 ZINC000238730759 KI Annotated Anodyne C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O[C@H]5O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]5O)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 ZINC000238730771 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@@H](C(C)C)[C@@H]1OC(C)=O ZINC000238730816 KI Annotated Anodyne C/C=C\C[C@](C)(O)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@@H]2C[C@](C)(N(C)C)[C@@H](O)[C@H](C)O2)cc([C@@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)c1C3=O ZINC000238730993 KI Annotated Clean CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)/C=C\c4ccccc4)CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000238731060 KI Annotated Anodyne CC1=CC[C@H]([C@H](C)[C@H]2CC[C@]3(CO)[C@H]4CC[C@@H]5C(C)(C)O[C@H]6CC(=O)O[C@]65C[C@]4(O)CC[C@@]23C)OC1=O ZINC000238731434 KI Annotated Anodyne COc1cc(/C=C/NC(=O)[C@@H]2CCC[N+]2(C)C)c(Br)c(Br)c1Br ZINC000238731443 KI Annotated Mild CC(=O)O[C@@H]1CC(=O)C(C)(C)[C@@H](O)/C=C(/C)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C ZINC000238731782 KI Annotated Anodyne COC(=O)CCc1c(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)[C@]1(CCC(=O)OC)OC(=O)C[C@]41C)[C@]1(CCC(=O)OC)OC(=O)C[C@]31C ZINC000238732194 KI Annotated Bother CC(=O)OC1=C(OC(C)=O)c2c(OC(C)=O)cc(C)c3c4c(c(OC(C)=O)c(c23)C1=O)C(C)(C)[C@@H](C)O4 ZINC000238732743 KI Annotated Mild COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)c4cc(OC)c5c(c4)OCO5)(C1)[C@@H]23 ZINC000238732989 KI Annotated Anodyne O=C(OC[C@H]1CCN2CCC[C@H]12)[C@H]1[C@@H](c2ccc(O)cc2)[C@H](C(=O)OC[C@@H]2CCN3CCC[C@H]23)[C@@H]1c1ccc(O)cc1 ZINC000238732997 KI Annotated Anodyne CCCC(=O)O[C@H]1CC[C@@]2(C)C=CC([C@H](C)C(=O)OC)=C(O2)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C ZINC000238733033 KI Annotated Anodyne COC(=O)C[C@@H]1Cc2c(c(=O)c3c(O)ccc4c5c6c(c(=O)c7c(O)ccc(c2c34)c75)[C@@H](C)O[C@H](CC(=O)OC)C6)[C@@H](C)O1 ZINC000238733080 KI Annotated Bother C=C1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238733297 KI Annotated Mild O=C(O)C[C@@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc5c(c4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)[C@H]3c4c(O)cc(O)cc4O[C@@](c4ccc(O)c(O)c4)(O5)[C@@H]3O)c2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O ZINC000238733736 KI Annotated Clean C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(O)c2-c2c(cc3c(c2OC)OCO3)[C@@H](OC(C)=O)[C@H](C)[C@]1(C)O ZINC000238733757 KI Annotated Anodyne CC1(C)C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@@H](CCCC(CO)CO)C(=O)O)CC[C@@]34C)[C@@]2(C)C[C@H](O)[C@@H]1O ZINC000238734061 KI Annotated Anodyne C[C@H](CO)CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(CO)[C@@H]3CC=C4C(C)(C)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000238734069 KI Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23CO[C@@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@@H]4[C@H]2OC(=O)CC)[C@H]13 ZINC000238734167 KI Annotated Mild CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1 ZINC000238734205 KI Annotated Anodyne CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3cc(Br)ccc3c1C[C@]1(C(=O)N(C)C(=N)N1C)[C@H]2c1c[nH]c2cc(Br)ccc12 ZINC000238734440 KI Annotated Anodyne C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2C[C@]3(O)c4ccccc4N(CC=C(C)C)[C@@H]3N2C1=O ZINC000238734639 KI Annotated Mild C=CC1=C(C)[C@](O)(CC2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)\C4=C/C)c(C)c3CCC(=O)OC)C(CCC(=O)O)=C2C)NC1=O ZINC000238734674 KI Annotated Anodyne C=C1CC[C@@H]2[C@@H](C(C)(C)OC(C)=O)CC[C@]2(C)[C@H](OC(C)=O)/C=C(\COC(=O)C[C@](C)(O)CC(=O)OC)CC[C@H]1OO ZINC000238734735 KI Annotated Reactive COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)c4ccc5c(c4)OCO5)(C1)[C@H]23 ZINC000238734815 KI Annotated Anodyne C=CC1=C(C)C(=O)N[C@@H]1CC1=N/C(=C/c2[nH]c(C[C@H]3NC(=O)C(CC)=C3C)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C ZINC000238735653 KI Annotated Anodyne CC(=O)OC[C@@]1(O)CC[C@@](COC(C)=O)(c2cc3cc(O)c(C(C)=O)cc3o2)c2c1oc1cc(C(C)=O)c(O)cc21 ZINC000238735923 KI Annotated Anodyne CCO[C@H]1C2=C(C(=O)[C@@H](C)[C@@H]2c2ccoc2)[C@@]23CC[C@@H](OC(=O)c4ccc(O)cc4)[C@H](C)[C@@H]2[C@@H]1OC3=O ZINC000238736079 KI Annotated Mild O=C1c2ccc(O)c(O)c2O[C@H]2c3ccc(Oc4cc([C@H]5Oc6cc(O)ccc6C[C@@H]5O)ccc4O)c(O)c3CO[C@@H]12 ZINC000238736085 KI Annotated Clean CC[C@@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(C)C)C3=CC(=O)OC3)[C@@H]12 ZINC000238736340 KI Annotated Anodyne C=C1CC[C@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)[C@@H](OC(C)=O)/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CCC1=O ZINC000238736376 KI Annotated Mild C=C1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000238736710 KI Annotated Mild COc1cc2c(cc1O)CCN[C@@H]2C(=O)OC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@@H](S)[C@H]2[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H](CN12)N4C)OCO3 ZINC000238736879 KI Annotated Mild COc1ccc2c(c1O)Oc1c(OC)ccc3c1C1=C2C(=O)[C@]2(C=C4[C@H]5Cc6ccc(OC)c7c6[C@@]4(CCN5C)[C@H]2O7)N1CC3 ZINC000238737032 KI Annotated Mild COc1cc2oc(CCc3ccccc3)cc(=O)c2cc1O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@@H]1O ZINC000238737214 KI Annotated Anodyne CCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)[C@H]3CC(C)=C(CO)C(=O)O3)[C@@H]1C[C@H]2O ZINC000238737673 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)C[C@H](c1ccccc1)N(C)C ZINC000238737732 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)[C@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@@H]12 ZINC000238737937 KI Annotated Anodyne C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000238737983 KI Annotated Mild CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C ZINC000238737989 KI Annotated Reactive C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000238738012 KI Annotated Mild C[C@H]1O[C@H](C=C=CBr)C[C@@H]2O[C@H](C[C@@H]2Cl)[C@H](Br)C[C@H](Br)[C@H]1O ZINC000238738048 KI Annotated Reactive COC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc3c(c(OC)c2C(=O)[C@H](C(=O)N2CCC[C@@H]2NC(=O)C(C)C)[C@H]1c1ccccc1)OCO3 ZINC000238738275 KI Annotated Anodyne C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3CC[C@@]2(C)O1 ZINC000238738353 KI Annotated Mild C/C(=C\C(=O)O[C@H]1C[C@@H]2[C@H](C)CN(C)C[C@@H]2[C@H]1C)CC/C=C(\C)C(=O)OCC[C@@]1(O)CC[C@@H](O)CC1 ZINC000238738677 KI Annotated Anodyne CC(=O)O[C@H]1CC2=C(C=C[C@@H]3C(=C2)C=CC(=O)OC3(C)C)[C@]2(C)C[C@H](O)[C@H]([C@@](C)(O)[C@@H]3CC=C(C)C(=O)O3)[C@@]12C ZINC000238738730 KI Annotated Anodyne COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N+]3([O-])C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC ZINC000238738890 KI Annotated Bother C=C/C(C)=C\C[C@@]1(C)[C@@H](C)[C@H](OC(=O)CCC)[C@@H](O)[C@]23C(=C[C@@H](O)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000238739078 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@H](C)OC(=O)c4cc(OC)c5c(c4)OCO5)(C1)[C@@H]23 ZINC000238739137 KI Annotated Anodyne O=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)C=CC1=O ZINC000238739306 KI Annotated Mild C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000238739984 KI Annotated Anodyne O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@H](OC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O3 ZINC000238740053 KI Annotated Clean CO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(C)=O)[C@H](C)C[C@]4(OC(=O)c4ccccc4)C(=O)[C@@]13C)C2(C)C ZINC000238740139 KI Annotated Anodyne Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3CO[C@H]1[C@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238740452 KI Annotated Clean COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)c4cc(OC)c5c(c4)OCO5)(C1)[C@@H]23 ZINC000238740674 KI Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](CCS(C)(=O)=O)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H](C(C)C)C(=O)N1C ZINC000238740781 KI Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](CCS(C)(=O)=O)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000238740815 KI Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000238740824 KI Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CCS(C)(=O)=O)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H](C(C)C)C(=O)N1C ZINC000238740827 KI Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CCS(C)(=O)=O)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000238740835 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@H]3C[C@@]24C(=C[C@@H]3OC(=O)/C(C)=C\C)[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]14 ZINC000238740908 KI Annotated Anodyne CCC(=O)N1c2c(cc([C@]34CCN(C)C5=C3N(C(=O)CC5)c3c(O)cccc34)c(O)c2OC)[C@]23CCN4CCC[C@@]5(C=C[C@H]12)CC(=O)O[C@@]453 ZINC000238741085 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238741100 KI Annotated Anodyne CO[C@H]1C=CC2=CCN3CCc4cc(O)c(OC(=O)[C@H](Cc5c[nH]c6ccccc56)[N+](C)(C)C)cc4[C@]23C1 ZINC000238741185 KI Annotated Mild C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)C[C@]12COC(C)=O ZINC000238741214 KI Annotated Mild C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(CCN)c[nH]c4c3)C[C@@H]1[C@]2(CO)C(=O)OC ZINC000238741265 KI Annotated Anodyne Oc1ccc([C@H]2Oc3c(cc([C@H]4c5ccc(O)c(O)c5O[C@H](c5ccc(O)cc5)[C@@H]4O)c(O)c3O)[C@@H](c3cc4c(c(O)c3O)O[C@H]([C@@H]3CC[C@H](O)CC3)[C@H](O)[C@@H]4O)[C@@H]2O)cc1 ZINC000238741359 KI Annotated Clean CC(=O)OCCN(C)C(=O)/C=C1\CC[C@@H]2[C@@H](C(=O)C[C@H]3C(C)(C)[C@@H](OC(=O)CC(C)(C)O)CC[C@]23C)[C@H]1C ZINC000238741511 KI Annotated Anodyne O=C1O[C@@]23[C@H](c4ccccc4)CC(=O)[C@@](O)(c4ccccc4)[C@@]2(O[C@H]3c2ccccc2)[C@]1(O)Cc1ccccc1 ZINC000238741650 KI Annotated Anodyne O=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1c1cc2c3c(c(O)c(C4=C(O)/C(=C(\C(=O)O)c5ccc(O)cc5)OC4=O)cc3c1)OC2=O ZINC000238741714 KI Annotated Anodyne CC(=O)O[C@@H]1CC(=O)C(C)(C)[C@H](O)/C=C(\C)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C ZINC000238741801 KI Annotated Anodyne CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCCN1C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](C)[C@H](O)CCCC#CBr)C(C)C)[C@H](C)CC ZINC000238742040 KI Annotated Mild C[C@@H]1O[C@H]1/C=C\C(=O)Oc1c(OC(=O)/C=C\[C@H]2O[C@@H]2C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1 ZINC000238742453 KI Annotated Clean C=CC1=C(C)[C@](O)(CC2=N/C(=C/c3[nH]c(/C=C4/NC(=O)[C@@H](C)/C4=C/C)c(C)c3CCC(=O)OC)C(CCC(=O)OC)=C2C)NC1=O ZINC000238742596 KI Annotated Anodyne C=CC1=C(C)[C@](O)(CC2=N/C(=C/c3[nH]c(/C=C4/NC(=O)[C@@H](C)/C4=C\C)c(C)c3CCC(=O)OC)C(CCC(=O)OC)=C2C)NC1=O ZINC000238742602 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@]1(CC[C@]2(Cc4c(O)c(OC)cc5c4[C@H]2[N+](C)([O-])CC5)C[C@H]1OC)NCC3 ZINC000238742809 KI Annotated Bother C=C1[C@@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@]2(O)C[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O ZINC000238742872 KI Annotated Mild COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@@H]3COC(=O)[C@H]3Cc3cc(OC)c4c(c3)[C@@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)cc(OC)c2O)ccc1O ZINC000238742877 KI Annotated Anodyne CCC1=C(C)[C@H](C[C@@H]2N=C(/C=C3\N[C@@H](C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O ZINC000238742957 KI Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(C)=O ZINC000238743164 KI Annotated Mild C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@H]4[C@H]2OC(=O)CC)[C@H]13 ZINC000238743517 KI Annotated Mild CCO[C@@H](c1ccccc1)[C@@H](Cl)C(=O)O[C@H]1[C@H]2[C@H](CC[C@H]2C)[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OC(=O)CO ZINC000238743718 KI Annotated Reactive CC(=O)OC/C=C(\C)CC[C@@H]1[C@@](C)(O[C@H]2OC[C@H](OC(C)=O)[C@@H](O)[C@@H]2O)CC[C@@H]2C(C)(C)CCC[C@@]12C ZINC000238743770 KI Annotated Anodyne COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@H](CO)[C@H](O)c4cc(OC)c(O)c(OC)c4)c(OC)c3)cc2OC)cc1O ZINC000238743871 KI Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@H]2[C@H]1OC(=O)c1ccccc1 ZINC000238743967 KI Annotated Mild CCCC(=O)O[C@@H]1C[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@]1(C)OC(C)=O ZINC000238743983 KI Annotated Anodyne C=C(O)O[C@@H](C(=O)OC)[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1C(=C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238743993 KI Annotated Mild C[C@@]1(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000238744159 KI Annotated Bother CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]5CC(=O)[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@H]1O ZINC000238744248 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)(C(=O)[C@@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000238744442 KI Annotated Anodyne COc1ccc2c(c1)oc(=O)c1ccc(O[C@@H]3c4cc(OC)c(OC)cc4O[C@H]3COC(C)=O)c(OC)c12 ZINC000238744603 KI Annotated Bother CC(=O)OC/C=C(\C)CC[C@@H]1[C@@](C)(O[C@H]2OC[C@H](O)[C@@H](OC(C)=O)[C@@H]2O)CC[C@@H]2C(C)(C)CCC[C@@]12C ZINC000238744858 KI Annotated Anodyne CO[C@]12C[C@@H]3C(C)(C)O[C@](C/C=C(\C)C=O)(C1=O)[C@@]31Oc3c(c(O)c(CC=C(C)C)c4c3C(C)(C)[C@H](C)O4)C(=O)[C@H]1[C@@H]2O ZINC000238745089 KI Annotated Reactive C=C1[C@@H](OCC(C)C)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@@H](C)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238745106 KI Annotated Mild C=C1CC[C@H]2O[C@@](O)(C3=CC(=O)OC3)C[C@@]3(C)[C@@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]3(C)O ZINC000238745120 KI Annotated Mild C=C1[C@@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238745126 KI Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(=O)c3cccnc3)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238745148 KI Annotated Mild O=C1O[C@@]23[C@H](c4ccccc4)C[C@@H](O)[C@@](O)(c4ccccc4)[C@@]2(O[C@H]3c2ccccc2)[C@]1(O)Cc1ccccc1 ZINC000238745179 KI Annotated Anodyne CC(=O)O[C@@H](C)[C@]1(O)CCC(=O)[C@]1(C)[C@@H](C[C@H]1C(=O)CC=C2C[C@@H](O)CC[C@@]21C)OC(=O)/C=C/c1ccccc1 ZINC000238745297 KI Annotated Anodyne CC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H]2[C@@H](OC(=O)C=C(C)C)C[C@@H]3C(C)(C)[C@@H]4C[C@]23C1=C[C@@H]4OC(=O)C=C(C)C ZINC000238745343 KI Annotated Anodyne CCCCCCC[C@H](C)C[C@H](C/C=C/CCC(=O)N[C@H](COC)[C@H](O)[C@H]1C(=O)C(C)(C)[C@H](O)[C@@H](C)[C@H]1O)OC ZINC000238745590 KI Annotated Mild COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@H]2COC(C)=O)ccc1OC(C)=O ZINC000238745610 KI Annotated Bother O=C1OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2 ZINC000238745949 KI Annotated Anodyne CC/C1=C/N(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)CC(=O)C1 ZINC000238746227 KI Annotated Anodyne C=C([C@@H](C[C@@H](O)C(C)(C)OCC)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000238746308 KI Annotated Reactive COC(=O)CCc1c(CC(=O)OC)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)[C@]1(CCC(=O)OC)OC(=O)C[C@]41C)[C@]1(CCC(=O)OC)OC(=O)C[C@]31C ZINC000238746487 KI Annotated Bother COc1cc(C(=O)O[C@@H]2Cc3c(OC(C)=O)cc(OC(C)=O)cc3O[C@@H]2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)ccc1OC(C)=O ZINC000238746613 KI Annotated Anodyne C=C/C(C)=C\C[C@@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000238746823 KI Annotated Anodyne CC(=O)O[C@H]1CC(C[C@]23CC[C@H](O2)C(C)(C)C3=O)=C(C(=O)O)C2=CC[C@@](C)([C@H](C)C[C@H](O)/C=C(\C)C(=O)O)[C@@]21C ZINC000238746836 KI Annotated Anodyne C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238747268 KI Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)[C@H]1[C@H](C[C@H](C)O[C@@H]1C)C2=O ZINC000238747394 KI Annotated Clean COc1cc(/C=C/COC(C)=O)cc(-c2cc(/C=C/COC(C)=O)cc(OC)c2OC(C)=O)c1OC(C)=O ZINC000238747559 KI Annotated Anodyne CC1(C)CC2=C3C=C[C@@H]4[C@@](C)(CCC(=O)O)[C@H]([C@@](C)(O)CO)C[C@H](O)[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1 ZINC000238747736 KI Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)C(C)C)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000238748119 KI Annotated Anodyne COc1cc2c(cc1O)CCN[C@@H]2C(=O)OC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@@H](S)[C@H]2[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H]([C@H](C#N)N12)N4C)OCO3 ZINC000238748145 KI Annotated Mild CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@](C)(/C=C/C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 ZINC000238748232 KI Annotated Anodyne C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](OC(=O)C(C)C)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000238748475 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000238748626 KI Annotated Anodyne COC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4[nH]c(c(CC(=O)OC)c4CCC(=O)OC)c([N+](=O)[O-])c4[nH]c(cc1n2)c(CC(=O)OC)c4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC ZINC000238748643 KI Annotated Bother CCC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000238748663 KI Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)c2cc(C[C@H]3C(=O)OC[C@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1C ZINC000238748677 KI Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@H]4[C@H]2OC(=O)CCC)[C@H]13 ZINC000238748716 KI Annotated Mild CC1=C[C@H]2/C=C(C)/C=C/C(=O)NCCc3c[n+](cn3C)CCCNC(=O)/C=C/C(C)=C/C=C/[C@]2(C)CC1 ZINC000238748760 KI Annotated Anodyne C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@@H]3C(C(=O)CC/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@]2(O)[C@](C)(O)C1 ZINC000238748768 KI Annotated Mild CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C(=O)O ZINC000238748953 KI Annotated Anodyne C[C@H](c1cnc(N)[nH]1)c1ccc(O)c2[nH]cc([C@H]3CN=C(c4c[nH]c5cc(Br)ccc45)C(=O)N3)c12 ZINC000238749111 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CCN[C@]31CC[C@@]2(C[C@H]3c4c(cc(OC)c(O)c42)CCN3C)C[C@@H]1OC ZINC000238749216 KI Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23CO[C@@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(=O)CCC)[C@H]13 ZINC000238749279 KI Annotated Mild COc1cc(C(=O)O)c(Oc2cc(C(=O)O)c(-c3c(C(=O)O)cc(OC)c(OC)c3OC)c(OC)c2OC)c(OC)c1OC ZINC000238750095 KI Annotated Anodyne O=C(O)C[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc5c(c4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)[C@H]3c4c(O)cc(O)cc4O[C@@](c4ccc(O)c(O)c4)(O5)[C@@H]3O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O ZINC000238750392 KI Annotated Clean COC1=C[C@H](OC)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@](C)(O)C3)C(=O)C[C@](C)(O)C5)C1 ZINC000238751163 KI Annotated Anodyne Oc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3CO[C@H]1[C@@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238751373 KI Annotated Clean C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000238751471 KI Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(OC(C)=O)/C=C2\[C@H](OC(=O)c3ccccc3)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H]1OC(C)=O ZINC000238751476 KI Annotated Anodyne CCC[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/[C@H]2O[C@@H](CC[C@@]2(O)COC)[C@H](O)C[C@H](O)CNC1=O ZINC000238751553 KI Annotated Anodyne C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)C(C)C)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000238751604 KI Annotated Anodyne O=C(O)CCCC#C/C=C/[C@@H](O)[C@@H](O)CC/C=C(/Br)C=C(Br)Br ZINC000238752021 KI Annotated Mild O=C(O)CCCC#C/C=C/[C@H](O)[C@@H](O)CC/C=C(/Br)C=C(Br)Br ZINC000238752037 KI Annotated Mild Cc1cc(O)c2c(c1O)[C@H](c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@@](C)(O)C4)c1cccc(O)c1C2=O ZINC000238752056 KI Annotated Anodyne C=CC(=C)C[C@]1(C)[C@@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)c4ccccc4)C[C@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000238752378 KI Annotated Mild COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@@H]3C(=O)OC[C@H]3Cc3cc(OC)c4c(c3)[C@@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)cc(OC)c2O)ccc1O ZINC000238752623 KI Annotated Anodyne C=C1[C@H](OC(=O)CCC)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(=O)c1ccccc1 ZINC000238752655 KI Annotated Mild CC[C@@H](C)C(=O)[C@@H](C)C1=C(SC)C(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O ZINC000238753555 KI Annotated Mild C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000238753754 KI Annotated Mild C=C1CC[C@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)[C@@H](OC(C)=O)/C=C(\COC(=O)C[C@](C)(O)CC(=O)OC)CC[C@H]1OO ZINC000238753913 KI Annotated Reactive C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H](CC(=O)c2ccccc2N)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000238753964 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O ZINC000238754068 KI Annotated Anodyne CO[C@H]1/C=C/C=C\C=C\C[C@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O ZINC000238754266 KI Annotated Mild CC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](C(=O)O[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)CC[C@@]2(C)C(C)=CCC[C@@H]21 ZINC000238754714 KI Annotated Anodyne CC[C@H](C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@H]([C@H](C)c2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000238755150 KI Annotated Anodyne C=CC1=C(C)[C@](O)(CC2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)\C4=C\C)c(C)c3CCC(=O)OC)C(CCC(=O)O)=C2C)NC1=O ZINC000238755279 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc([C@H]4OC[C@@H]5[C@@H](c6cc(OC)c(O)c(OC)c6)OC[C@H]45)cc3[C@H]2CO)ccc1O ZINC000238755660 KI Annotated Anodyne COC1=C(Br)C[C@@]2(CC(C(=O)NCCCOc3ccc(CCN)cc3Br)=NO2)C(O)=C1Br ZINC000238755747 KI Annotated Anodyne O=C(/C=C/c1ccc2c(c1)[C@@](O)(C(=O)c1ccc(O)cc1O)[C@H](c1ccc(O)cc1)O2)c1ccc(O)cc1O ZINC000238755851 KI Annotated Mild CCC1=C(C)[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000238755967 KI Annotated Anodyne COC(=O)C1=C(OC)[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CN3CC[C@@H]4c5ccc(OC)cc5N[C@H]4[C@H]3C[C@H]12 ZINC000238756159 KI Annotated Anodyne C=C[C@](C)(O)CCC1=C(C)[C@H](O)C[C@H]2C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)C[C@]12COC(C)=O ZINC000238756244 KI Annotated Mild CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)NCC(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)Cc1ccccc1 ZINC000238756259 KI Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238756386 KI Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]2[C@H]1OC(C)=O ZINC000238756490 KI Annotated Mild COC1=CC2=C3C[C@@H](OCO[C@@H]3[C@H]1OC)n1c2c(-c2ccc(O)c(OC)c2)c2c3cc(O)c(OC)cc3oc(=O)c21 ZINC000238756515 KI Annotated Anodyne CC(=O)OC/C1=C\[C@H]2[C@@H](OC(C)=O)[C@](C)(C(C)=O)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)C ZINC000238756517 KI Annotated Anodyne CC(=O)OC[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@H](OC(C)=O)[C@]4(COC(C)=O)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2OC(C)=O ZINC000238757024 KI Annotated Mild C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2[C@@H](OC(=O)c2ccccc2)[C@@](C)(O)[C@H]1C)OCO3 ZINC000238757075 KI Annotated Mild CCOC(=O)CC(=O)[C@@H](c1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C)[C@]1(C)C(=O)Oc2c(C(C)=O)c(O)c(C)c(O)c21 ZINC000238757079 KI Annotated Anodyne C=C1[C@H](OC(C)=O)CC[C@H](C)[C@@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000238757502 KI Annotated Mild COc1cc([C@H](OC(C)=O)[C@H](COC(C)=O)c2cc(/C=C/COC(C)=O)cc(OC)c2OC(C)=O)ccc1OC(C)=O ZINC000238757983 KI Annotated Anodyne C=CC1=C(C)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](CC(=O)O)[C@@H](C)[C@@H]2CC(=O)O)c(CC)c1C ZINC000238758070 KI Annotated Anodyne CC(=O)OC1=C(c2cc(C)cc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C=CC(C)(C)O4)C(=O)c2c(O)ccc(O)c2C1=O ZINC000238758084 KI Annotated Mild COc1cc([C@H]2OC[C@](O)(Cc3cc(OC)c(O)c(-c4cc(C[C@@]5(O)CC[C@@H](c6ccc(O)c(OC)c6)[C@@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000238758107 KI Annotated Anodyne C=CC1=C(C)/C(=C/C2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C=O)c5CC)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]2C)NC1=O ZINC000238758200 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CCN[C@@]31CC[C@]2(Cc3c(O)c(OC)cc4c3[C@H]2[N+](C)([O-])CC4)C[C@H]1OC ZINC000238758230 KI Annotated Bother CO[C@H]1[C@H]2[C@@H](CC[C@]3(C)[C@@H](O)[C@@H]4[C@H](OC(C)=O)[C@@H](C)C[C@@]4(OC(=O)c4ccccc4)C(=O)[C@]23C)C1(C)C ZINC000238758597 KI Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](O)[C@@]123)C4(C)C ZINC000238758715 KI Annotated Mild CC[C@H]1C(=O)N[C@@H](Cc2[nH]c(C[C@H]3N=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)[C@@H]1C ZINC000238759144 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CN[C@@]1(CC[C@@]2(C[C@H]4c5c(cc(OC)c(O)c52)CCN4C)C[C@@H]1OC)C3 ZINC000238759236 KI Annotated Anodyne CC(=O)O[C@H]1/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC/C=C(\C)CC[C@H]2[C@H](C(C)(C)O)CC[C@]12C ZINC000238759548 KI Annotated Anodyne O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cc2ccc(O)c3oc4c(O)c(O)ccc4c(c1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c23 ZINC000238759568 KI Annotated Clean COc1ccc2c(c1)C[C@H]1[C@H](C=C(C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1)O2 ZINC000238759602 KI Annotated Anodyne CC1=CC[C@H]([C@H](C)[C@@]2(O)CC[C@]3(C)[C@H]4CC[C@@H]5C(C)(C)O[C@H]6CC(=O)O[C@]65C[C@]4(O)CC[C@@]23C)OC1=O ZINC000238759792 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)/C=C\c4ccccc4)CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000238759812 KI Annotated Anodyne CC(=O)OC/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(Oc3cc(C)c(C(=O)O[C@@H]4CC5=C(COC([C@H]6O[C@@H]6C)=C5)C(=O)[C@]4(C)O)c(O)c3)cc1O)C2 ZINC000238760218 KI Annotated Mild CC(=O)O[C@@H]1C[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@H](C)/C=C/C1(C)C ZINC000238760337 KI Annotated Anodyne Oc1ccc2c(c1)O[C@@H]1c3ccc(O)c(O)c3CO[C@H]1[C@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238760640 KI Annotated Clean CCC(=O)N1c2c(cc([C@]34CCN(C)C5=C3N(C(=O)CC5)c3c(O)cccc34)c(O)c2OC)[C@]23CCN4CCC[C@@]5(C=C[C@@H]12)CC(=O)O[C@@]453 ZINC000238760727 KI Annotated Anodyne CC(=O)O[C@H]1CC2=C(C=C[C@@H]3C(=C2)C=CC(=O)OC3(C)C)[C@]2(C)CC(=O)[C@H]([C@@](C)(O)[C@@H]3CC=C(C)C(=O)O3)[C@@]12C ZINC000238760758 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC(C)=O ZINC000238760865 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](O)[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)C[C@@H](OC(=O)C=C(C)C)[C@]12C ZINC000238761840 KI Annotated Mild COC1=C(Br)[C@@H](OC(C)=O)[C@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3OC(C)=O)C1)=NO2 ZINC000238761864 KI Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCCN)cc1Br)[C@@H]2O ZINC000238761901 KI Annotated Anodyne N=c1[nH]cc([C@@H](c2[nH]c(=N)[nH]c2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H]2CN=C(c3cc(Br)c(Br)[nH]3)O2)[nH]1 ZINC000238762063 KI Annotated Anodyne C/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238762592 KI Annotated Anodyne CC[C@H](OC(=O)[C@H](CCCCN(O)C(=O)/C=C\CCCCCCCC(=O)O)NC(=O)[C@@H]1N=C(c2ccccc2O)O[C@H]1C)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O ZINC000238762730 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@H](C)CC)C3=CC(=O)OC3)[C@@H]12 ZINC000238762811 KI Annotated Anodyne CC[C@]12C=C[C@@H](Oc3cc4c(c(O)c3O)NC3=C(C(=O)OC)C[C@]5(CCO)CCCN6CC[C@@]34[C@@H]65)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1c4cc(O)c(OC)c1OC)[C@H]32 ZINC000238762970 KI Annotated Clean O=C1N[C@@H](Cc2ccccc2Cl)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6Cl)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21 ZINC000238763596 KI Annotated Anodyne COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@H](C)[C@@H]2O ZINC000238763620 KI Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000238763669 KI Annotated Mild C/C=C/C=C/C(=O)C1=C(O)C(C)=C(O)[C@]2(C)O[C@]3(O)[C@](C)(O)CC(C(=O)CC/C=C/C)=C(O)[C@@]3(C)[C@H]12 ZINC000238763813 KI Annotated Mild CCc1nc(/C=C(\C)[C@H]2C[C@H]3O[C@H]3CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1 ZINC000238763842 KI Annotated Anodyne COc1cc(C[C@H](COC(C)=O)c2cc(/C=C/COC(C)=O)cc(OC)c2OC(C)=O)ccc1OC(C)=O ZINC000238763869 KI Annotated Anodyne CC(C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C ZINC000238763916 KI Annotated Anodyne C/C1=C\[C@H]2C[C@H](C)[C@H](O2)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2csc(C)n2)C[C@@H]1O ZINC000238763960 KI Annotated Anodyne C=C1CC[C@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)[C@@H](OC(C)=O)/C=C(/COC(=O)C[C@](C)(O)CC(=O)OC)CC[C@H]1OO ZINC000238764209 KI Annotated Reactive CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)N(C)C)CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000238764438 KI Annotated Anodyne Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3CO[C@H]1[C@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238764565 KI Annotated Clean COC(=O)C1=C2Nc3cc(O)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)(C1)[C@H]23 ZINC000238764603 KI Annotated Anodyne CC(=O)O[C@@H]1CC(=O)C(C)(C)[C@@H](O)/C=C(\C)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C ZINC000238764636 KI Annotated Anodyne CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@H](N(C)C)[C@@H]3O)c21 ZINC000238764685 KI Annotated Bother C=C1C[C@H](OC(C)=O)/C=C(\C)CC[C@H]2C([C@@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 ZINC000238765014 KI Annotated Mild COc1cc2c(cc1OC(C)=O)CCN1[C@H]2Cc2cc(OC(C)=O)c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2[C@H]1Cc1ccc(OC(C)=O)cc1 ZINC000238765401 KI Annotated Anodyne COc1cc(C[C@H]2C(=O)OC[C@]2(C)Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000238765767 KI Annotated Anodyne CO[C@H]1C[C@@H](O)[C@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2c(Cl)c(C)n(/N=C(/C)C(C)=O)c(=O)c2c1O)C[C@H]5OCO4 ZINC000238766239 KI Annotated Mild CCCCC[C@@H]1CCCCCCCCCCCC(=O)O[C@@H]2[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1 ZINC000238766258 KI Annotated Anodyne CC(=O)Oc1ccc2c(oc(=O)c3ccc(-c4cc5ccc(=O)oc5cc4O)c(O)c32)c1OC[C@@H](C)[C@H](C)O ZINC000238766416 KI Annotated Bother COc1cc2c(c(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@H]4c5ccc3cc5C3=CC=C[C@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c1)NC(=O)[C@H](C)O2 ZINC000238766441 KI Annotated Anodyne CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(/C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C)C2(C)C ZINC000238766466 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](O)C(C)(C)/C=C/[C@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C ZINC000238766751 KI Annotated Anodyne Oc1ccc2c(c1)O[C@@H]1c3ccc(O)c(O)c3CO[C@H]1[C@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238766850 KI Annotated Clean C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@@H]2[C@@H]([C@@]2(C)CO2)[C@H](C(=O)O/C=C(/C)CC)[C@@H]1C(=O)O[C@@H](C)CC ZINC000238766933 KI Annotated Mild C=C1[C@@H](OC(C)=O)CC[C@H](C)[C@@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000238766993 KI Annotated Mild O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](OC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)C3)O1 ZINC000238767342 KI Annotated Clean CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)C(=O)c2c(cc(C)c4c(=O)cc([C@]5(C)O[C@@H]5C)oc24)C3=O)C[C@@]1(C)N(C)C ZINC000238767369 KI Annotated Clean O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1cc(O)c(O)c2[C@@H]1C(=O)c2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1 ZINC000238767611 KI Annotated Clean CC(=O)Oc1ccc([C@H]2CC(=O)Oc3cc(OC(C)=O)c4c(c32)O[C@H](c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)[C@H](OC(C)=O)C4)cc1OC(C)=O ZINC000238767612 KI Annotated Anodyne CO[C@H]1/C=C/C=C\C=C\C[C@@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)/C(C)=C\CCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O ZINC000238767839 KI Annotated Mild CC(=O)OC(C)(C)[C@@H]1CC[C@]2(C)[C@@H](O)/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC/C=C(\C)CC[C@@H]12 ZINC000238767918 KI Annotated Anodyne COC(=O)N1c2ccc(OC)cc2[C@]23CCN4C(=O)C=C[C@]45CC[C@]12[C@@H](C5)C(=O)O[C@@]12CCN4C(=O)C=C[C@]45CC[C@]1([C@@H](C5)C(=O)O3)N(C(=O)OC)c1ccc(OC)cc12 ZINC000238768143 KI Annotated Anodyne C=C(COC(=O)C/C(C)=C/[C@@H](O)[C@H]1O[C@@H]2CC/C(Cl)=C\C/C=C(/COC(C)=O)CCC(=O)O[C@@H]1C2)C(C)=O ZINC000238768327 KI Annotated Mild COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c(O)c(-c3cc(C[C@H]4COC(=O)[C@]4(O)Cc4ccc(O)c(OC)c4)cc(OC)c3O)c2)ccc1O ZINC000238768351 KI Annotated Anodyne CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/[C@H]2O[C@@H](CC[C@@]2(O)COC)[C@H](O)C[C@H](O)CNC1=O ZINC000238768591 KI Annotated Anodyne COc1cc2c(cc1OC(C)=O)CCN1[C@H]2Cc2ccc(OC(C)=O)c(OC(C)=O)c2[C@H]1Cc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000238768837 KI Annotated Anodyne COc1cc(O)cc2c1[C@H](c1ccc(O)cc1)[C@@H]([C@H]1C(=O)Oc3cc(O)cc(O)c3[C@@H]1c1ccc(O)cc1)C(=O)O2 ZINC000238768888 KI Annotated Anodyne CC(=O)OC/C1=C/[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C)C2(C)C ZINC000238768968 KI Annotated Anodyne O=c1cc(CCc2ccccc2)oc2c1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2Oc1ccc2oc(CCc3ccccc3)cc(=O)c2c1 ZINC000238768997 KI Annotated Anodyne CC(C)(O)CCC[C@]1(C)Oc2c(O)c(CCC(C)(C)O)c3cc(-c4cc(O)cc(O)c4)oc3c2[C@H](O)[C@@H]1O ZINC000238769086 KI Annotated Anodyne O=C(OC[C@H]1CCN2CCC[C@H]12)[C@H]1[C@H](c2ccc(O)cc2)[C@@H](C(=O)OC[C@H]2CCN3CCC[C@H]23)[C@@H]1c1ccc(O)cc1 ZINC000238769216 KI Annotated Anodyne Oc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3CO[C@H]1[C@@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238769313 KI Annotated Clean C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000238769322 KI Annotated Reactive CC(C)(O)[C@H](O)COc1c(O)c(/C=C/C(=O)O[C@H](COc2c3occc3cc3ccc(=O)oc23)C(C)(C)O)cc2ccoc12 ZINC000238769368 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1C2=CC(OC)=C(OC)C(=O)[C@@]23COc2c4c(cc(c23)[C@@H](OC(=O)c2ccccc2)[C@H](C)[C@]1(C)O)OCO4 ZINC000238769466 KI Annotated Mild COC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@@H](OC)[C@@H](C)[C@H](/C=C/c1ccccc1)OC ZINC000238769983 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC(C)=O ZINC000238770043 KI Annotated Anodyne C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@@H]3OC(=O)C[C@]4(C)[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)O)[C@@]2(C)CC1 ZINC000238770150 KI Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000238770362 KI Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4c(-c5c(OC)cc(O)c6c5C[C@H]5[C@H]7C=C(OC)C(=O)C[C@@]67CCN5C)c(OC)cc(O)c4[C@]2(CCN3C)CC1=O ZINC000238770949 KI Annotated Mild COc1cc(C(=O)OC[C@H]2[C@@H](COc3ccccc3OC)CO[C@H]2Oc2ccccc2OC)ccc1O ZINC000238770999 KI Annotated Anodyne CCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)CC/C(C)=C\[C@@H]3O[C@@]3([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@H]1C ZINC000238771021 KI Annotated Anodyne CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](C)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238771180 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238771181 KI Annotated Anodyne COC(=O)C1=C2Nc3cc(O)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)c4cc(OC)c(OC)c(OC)c4)(C1)[C@H]23 ZINC000238771197 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@@]4(C)OC(C)=O)[nH]3 ZINC000238771335 KI Annotated Bother C=C/C(C)=C\C[C@@]1(C)[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@]23C(=C[C@@H](OC(=O)CC(C)C)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000238771400 KI Annotated Anodyne CCC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4CCO)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000238771597 KI Annotated Anodyne C/C=C(/C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@@](C)(N(C)C)[C@H](OC(C)=O)[C@@H](C)O2)cc([C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)c1C3=O ZINC000238772324 KI Annotated Clean CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000238772796 KI Annotated Anodyne CC(=O)OC[C@H](Br)[C@@]1(C)CC=C2[C@@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@]3(O)CC[C@H]3[C@H](OC(C)=O)C[C@@]21C ZINC000238773024 KI Annotated Reactive COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)c4cc(OC)c(OC)c(OC)c4)(C1)[C@@H]23 ZINC000238773273 KI Annotated Anodyne CO[C@@H]1C(=O)O[C@@H](C)[C@@H](C)/C=C(\C)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1c1ccc(O)cc1 ZINC000238773283 KI Annotated Anodyne C=C([C@H](C[C@@H](Cl)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C ZINC000238773335 KI Annotated Reactive CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@@]3(C)[C@H](C)C(=O)CC[C@@H]3[C@@]12C ZINC000238773344 KI Annotated Anodyne C=C(C1=CC(=O)C(C)(C)O1)[C@H]1CC=C([C@H]2CC[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]23C)[C@@H](O)O1 ZINC000238773390 KI Annotated Mild COC(=O)[C@@H](C)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCC(C)C)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O ZINC000238773442 KI Annotated Anodyne C=C1C[C@@H](OC(=O)CC(C)=O)/C=C(\C)CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 ZINC000238773472 KI Annotated Mild CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@@H]([C@H]5COC(=O)[C@H](OC(C)=O)C5)[C@]4(C)CC[C@@H]3[C@@]12C ZINC000238773996 KI Annotated Anodyne C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)C/C(=C(/O)CC/C=C/C)C(=O)[C@@]3(C)[C@@H]12 ZINC000238774097 KI Annotated Mild CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000238774213 KI Annotated Anodyne CCCCC(=O)OC[C@@]1(C)C(=O)O[C@@]2(C)Cc3cc4ccc5c(c4c(O)c3C(=O)N21)C(=O)c1c(oc2cc(OC)c(OC)cc2c1=O)C5=O ZINC000238774339 KI Annotated Clean C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](N(C)C)[C@@H]3O)c21 ZINC000238774573 KI Annotated Bother CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](C1=O)[C@H](OC(=O)c1ccccc1)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000238774637 KI Annotated Anodyne C#CCCC[C@@H](CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)O[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)OC ZINC000238774928 KI Annotated Mild COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N+]3([O-])C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC ZINC000238775030 KI Annotated Bother O=C1O[C@@]23[C@H](c4ccccc4)C[C@@H](O)[C@@](O)(c4ccccc4)[C@]2(O)[C@]1(Cc1ccccc1)O[C@H]3c1ccccc1 ZINC000238775080 KI Annotated Anodyne Cc1c(O)cc(C[C@]23C[C@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)CO[C@@]2(C4)C[C@@H](O)C[C@H](C)O2)c(C=O)c1O ZINC000238775673 KI Annotated Anodyne COc1cc2c(cc1OC(C)=O)CCN1[C@H]2Cc2ccc(OC(C)=O)c(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2[C@@H]1Cc1ccc(OC(C)=O)cc1 ZINC000238775806 KI Annotated Anodyne CCCCCCC[C@H](C)C[C@H](C/C=C/CCC(=O)N[C@H](COC)[C@H](O)[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H](C)[C@H]1O)OC ZINC000238776301 KI Annotated Mild COc1cc(/C=C\COC(C)=O)cc(-c2cc(/C=C/COC(C)=O)cc(OC)c2OC(C)=O)c1OC(C)=O ZINC000238776666 KI Annotated Anodyne C=C1C[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(=O)[C@H](C)CC)[C@@H]2[C@H]1OC(C)=O ZINC000238776696 KI Annotated Mild CC1(C)CC[C@@]2(C(=O)O)C(=C3CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C5=CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1 ZINC000238776709 KI Annotated Anodyne CCC[C@H](O)[C@@H](C)C(=O)NC/C=C\C[C@H](C)[C@H](O)[C@H](C)[C@@H]1C/C=C\C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=O)O1 ZINC000238776785 KI Annotated Anodyne CCC[C@H](O)[C@@H](C)C(=O)NC/C=C\C[C@H](C)[C@H](O)[C@H](C)[C@H](O)C/C=C\C[C@H](C)[C@H]1Cc2cc(OC)cc(O)c2C(=O)O1 ZINC000238776795 KI Annotated Anodyne COCc1cc(O)cc2oc(-c3cc4c(=O)c5c(C(=O)O)c(O)c(O)cc5oc4c(C(C)=O)c3C)cc(=O)c12 ZINC000238777323 KI Annotated Clean COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@H](C)OC(=O)c4cc(OC)c(OC)c(OC)c4)(C1)[C@@H]23 ZINC000238777442 KI Annotated Anodyne COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c([C@@H](C)O)c([C@@H](C)O)c1c(c23)c6c54 ZINC000238777666 KI Annotated Bother COc1cc(=O)c2c(OC(C)=O)c3c(c4oc5c(OC(C)=O)c(=O)c6c(OC(C)=O)c7c(cc6c5c1c42)C[C@H](C)OC7=O)C[C@H](C)OC3=O ZINC000238777675 KI Annotated Bother COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC/C=C(\C)CC[C@H](O)C(C)(C)O)c(OC)c2)ccc1O ZINC000238777843 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2[C@H](OC(=O)c2ccccc2)[C@@]2(CO2)[C@H]1C)OCO3 ZINC000238778180 KI Annotated Mild CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@H](C[C@@H](O)/C=C\C=C/[C@H]1CCC[C@H](OC(=O)CCC(C)C)C1)OP(=O)(O)O ZINC000238778190 KI Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)COC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)[C@H](C(=O)OC[C@H](O)CC(=O)O/C=C/c2ccc(O)cc2)[C@H]1c1ccc(O)cc1 ZINC000238779009 KI Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)[C@@H]2OC(=O)C(C)C ZINC000238779317 KI Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]2O ZINC000238779562 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]3[C@H](OC(=O)/C(C)=C\C)C[C@H]4C(C)(C)[C@H]1C[C@@]234 ZINC000238779750 KI Annotated Anodyne CC(=O)Oc1ccc([C@H]2CC(=O)Oc3cc(OC(C)=O)c4c(c32)O[C@H](c2ccc(OC(C)=O)c(OC(C)=O)c2)[C@H](OC(C)=O)C4)cc1OC(C)=O ZINC000238779820 KI Annotated Anodyne CC(=O)Oc1ccc([C@@H]2CC(=O)Oc3cc(OC(C)=O)c4c(c32)O[C@H](c2ccc(OC(C)=O)c(OC(C)=O)c2)[C@H](OC(C)=O)C4)cc1OC(C)=O ZINC000238779829 KI Annotated Anodyne CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@H](O)CC2)[C@@H](C)[C@H](O)/C(C)=C\CCc2cc(O)cc(c2O)NC(=O)C1 ZINC000238780058 KI Annotated Anodyne Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@H]4c3cc4c(c(O)c3O)O[C@H]([C@@H]3CC[C@H](O)CC3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000238780357 KI Annotated Clean COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](/C(C=O)=C\O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000238780455 KI Annotated Reactive Oc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3CO[C@H]1[C@@H]2c1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238780698 KI Annotated Clean Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1-c1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc3nc4ccccc4nc3c1O)[C@H](O)C2 ZINC000238780720 KI Annotated Clean C=C1C[C@@]23CCCN4CC[C@]5(c6cc([C@]78CCN[C@@]9(CCC(=O)N9c9c(O)cccc97)C8=O)c(OC)c(O)c6N(C(=O)CC)[C@@H]5CC2)[C@]43O1 ZINC000238780759 KI Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000238780782 KI Annotated Mild Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)[C@@H]4c3cc4c(c(O)c3O)O[C@H]([C@@H]3CC[C@H](O)CC3)[C@H](O)[C@@H]4O)[C@@H]2O)cc1 ZINC000238780788 KI Annotated Clean O=C(OC[C@@H]1CCN2CCC[C@H]12)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OC[C@@H]2CCN3CCC[C@H]23)[C@H]1c1ccc(O)cc1 ZINC000238780818 KI Annotated Anodyne O=C1C[C@H]2c3c(cc(O)c([C@H]4c5c(O)cc6c(c5O[C@H](c5ccc(O)c(O)c5)[C@@H]4O)[C@H]4c5c(O)cc(O)cc5O[C@@](c5ccc(O)c(O)c5)(O6)[C@@H]4O)c3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)O1 ZINC000238781086 KI Annotated Clean C=C1[C@@H](OC(C)=O)C[C@H](OC(=O)c2cccnc2)C(C)(C)/C=C\[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(=O)c3cccnc3)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238781221 KI Annotated Mild COC1=C[C@]23CCN(C)[C@H](Cc4c(Oc5c(OC)ccc6c5[C@@]57C=C(OC)C(=O)C=C5[C@@H](C6)N(C)CC7)cc(OC)c(O)c42)C3=CC1=O ZINC000238781607 KI Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(OC)cc(C[C@H]4CO[C@H](c5cc(OC)c(O)c(OC)c5)[C@H]4CO)cc3OC)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000238781803 KI Annotated Anodyne CC(=O)OC/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(O)cc1O)C(=O)/C2=C\C=C\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2 ZINC000238781888 KI Annotated Mild C=C1[C@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000238781967 KI Annotated Mild C=C1[C@H](OC(=O)/C=C(/C)[C@H](C)OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000238781971 KI Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238781972 KI Annotated Mild COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2cc(OC)c(O)c(-c3cc(C[C@H]4COC(=O)[C@]4(O)Cc4ccc(O)c(OC)c4)cc(OC)c3O)c2)ccc1O ZINC000238782189 KI Annotated Anodyne C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O[C@@H]5OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 ZINC000238782630 KI Annotated Mild COc1ccc([C@H]2Oc3cc4c(c(O)c3C[C@@H]2O)O[C@H](c2ccc(O)cc2)[C@]42Oc3cc(O)cc(O)c3C2=O)cc1 ZINC000238782806 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H](C)OC(C)=O ZINC000238782996 KI Annotated Anodyne CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C(=O)c1ccccc1)C(=O)[C@@]1(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C1)C2=O ZINC000238783171 KI Annotated Mild COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c6c(c7c([C@@H](C)O)c([C@@H](C)O)c1c(c23)c7c54)OCO6 ZINC000238783260 KI Annotated Bother OC1=C[C@H]2O[C@@]3(c4ccc(O)c(O)c4)Oc4cc(O)c5c(c4[C@@H]([C@@H]2C(O)=C1)[C@H]3O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]5c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 ZINC000238783352 KI Annotated Clean Oc1ccc2c(c1)O[C@H]1c3cc(O)c(O)cc3CO[C@H]1[C@@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238783989 KI Annotated Clean COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN/C=C3\C(=O)C[C@H](Cl)C3=O)cc1Br)[C@@H]2O ZINC000238784422 KI Annotated Reactive CC/C1=C\N(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)CC(=O)C1 ZINC000238784545 KI Annotated Anodyne CC(C)(O)CCC[C@@]1(C)Oc2c(O)c(CCC(C)(C)O)c3cc(-c4cc(O)cc(O)c4)oc3c2[C@H](O)[C@@H]1O ZINC000238784760 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000238785304 KI Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 ZINC000238785378 KI Annotated Mild CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccccc1)[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 ZINC000238785388 KI Annotated Mild CCC(=O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)C[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 ZINC000238786321 KI Annotated Anodyne COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(Oc3cc(C[C@H]4COC(=O)[C@]4(O)Cc4ccc(O)c(OC)c4)cc(OC)c3O)c(OC)c2)ccc1O ZINC000238786347 KI Annotated Anodyne CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C(=O)c1ccccc1)C(=O)[C@]1(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C1)C2=O ZINC000238786602 KI Annotated Mild CCC(=O)O[C@H]1[C@H]2/C=C(/COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@]1(C)OC(C)=O ZINC000238786643 KI Annotated Anodyne C=C1CCC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(O)C[C@](C)(OC(=O)c3cccnc3)[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1OC(C)=O ZINC000238786647 KI Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000238786730 KI Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000238786731 KI Annotated Mild COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@@H]2C(=O)NCCc2ccc(O)cc2)cc(O)c1O ZINC000238786809 KI Annotated Clean COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=C3C(=O)CCC3=O)cc1Br)[C@H]2O ZINC000238786946 KI Annotated Mild C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@@]132)C4(C)C ZINC000238787113 KI Annotated Mild Cc1c(O)cc(C[C@]23C[C@@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)O[C@@]2(C4)C[C@@H](O)C[C@H](C)O2)c(C=O)c1O ZINC000238787193 KI Annotated Anodyne COC(=O)C[C@@H]1C(C)=C/C(=C\C2=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]243)C(=O)OC1(C)C ZINC000238787366 KI Annotated Anodyne CC(=O)OCCN(C)C(=O)/C=C1/CC[C@@H]2[C@@H](C(=O)C[C@H]3C(C)(C)[C@@H](OC(=O)CC(C)(C)O)CC[C@]23C)[C@H]1C ZINC000238787983 KI Annotated Anodyne COc1cc([C@H]2COc3cc([C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c4cc(OC)c(O)c(OC)c4)ccc3[C@@H]2O)ccc1O ZINC000238788062 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(OC(C)=O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000238788279 KI Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)C(C)C)[C@@](C)(OC(C)=O)C[C@@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@@H](OC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000238788363 KI Annotated Mild CCCCO[C@]1(C)c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000238789004 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O ZINC000238789464 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000024980554 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234914 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234915 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234917 KI Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234919 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235592 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235593 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235594 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235596 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235653 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235654 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235655 KI Annotated Anodyne CC1CCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000245235656 KI Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2N(CCN3CCCC[C@@H]3C)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)CCC[C@H]1C ZINC000245236532 KI Annotated Anodyne C[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C ZINC000245236533 KI Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2N(CCN3CCCC[C@@H]3C)C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)CCC[C@H]1C ZINC000245236534 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000245236605 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)C1 ZINC000245236606 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000245236607 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)C1 ZINC000245236608 KI Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1Cl ZINC000245237281 KI Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1Cl ZINC000245237283 KI Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCCCC2)[C@H]4C(=O)NC2CCCCC2)cc1Cl ZINC000245237285 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000249943380 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000249943388 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000249943392 KI Annotated Anodyne CCN(CC)CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000249943397 KI Annotated Anodyne O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 ZINC000002677911 KI Annotated Anodyne O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 ZINC000002677913 KI Annotated Anodyne CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C3/C(=O)Nc4ccc(Br)cc43)c2=O)=N1 ZINC000002697533 KI Annotated Anodyne CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(s/c(=C3/C(=O)Nc4ccc(Br)cc43)c2=O)=N1 ZINC000002697537 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000250577705 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCCCC2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000250577714 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000250577720 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000250577726 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000252218396 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)C1 ZINC000252218397 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 ZINC000252218398 KI Annotated Anodyne C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)C1 ZINC000252218399 KI Annotated Anodyne O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000253483099 KI Annotated Anodyne O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(CCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1 ZINC000253483100 KI Annotated Anodyne O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000253483101 KI Annotated Anodyne O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000253483102 KI Annotated Anodyne COC(=O)[C@@H]1C[C@@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@H]1c1ccco1 ZINC000253632551 KI Annotated Anodyne C=CCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253633974 KI Annotated Mild C=CCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253633979 KI Annotated Mild CO[C@H]1[C@@H](OC(=O)CCCCCl)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C ZINC000253634678 KI Annotated Reactive CO[C@H]1[C@@H](OC(=O)CCCCCl)[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C ZINC000253634680 KI Annotated Reactive CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@@H](CCCc4ccnc5ccccc45)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000253634864 KI Annotated Mild C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CCN)c1ccc(F)cc1F ZINC000253635022 KI Annotated Mild CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635591 KI Annotated Mild CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635593 KI Annotated Mild O=C(O)CCCCCCC(=O)Nc1ccc(C=c2nc(O)c(=Cc3ccc(NC(=O)c4cccs4)cc3)nc2O)cc1 ZINC000253635683 KI Annotated Anodyne C/C=C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000253636978 KI Annotated Mild CN1CCC[C@@H](NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1 ZINC000253637313 KI Annotated Anodyne CN1CCC[C@H](NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1 ZINC000253637315 KI Annotated Anodyne Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)nc1C(=O)O ZINC000253637588 KI Annotated Anodyne Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nc1C(=O)O ZINC000253637591 KI Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@H](C)S3)[C@@H](S[C@@H]3N=N[C@@H](C)S3)S(=O)(=O)[C@H]12 ZINC000253638090 KI Annotated Mild CC(C)CN(C[C@@H](O)[C@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000253638245 KI Annotated Anodyne CC(C)CN(C[C@H](O)[C@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000253638248 KI Annotated Anodyne CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1cccc(Cl)c1 ZINC000253639367 KI Annotated Anodyne CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)C[C@H]3CO)c(O)n2)ccc1C ZINC000253640247 KI Annotated Anodyne CCOC(=O)[C@@H]1CSCN1C(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@@+]2(C)Cc1ccccc1 ZINC000253643957 KI Annotated Bother CCOC(=O)[C@@H]1CSCN1C(=O)[C@@H]1[C@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@@+]2(C)Cc1ccccc1 ZINC000253643965 KI Annotated Bother CCOC(=O)[C@@H]1CSCN1C(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@+]2(C)Cc1ccccc1 ZINC000253643972 KI Annotated Bother CCOC(=O)[C@@H]1CSCN1C(=O)[C@@H]1[C@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@+]2(C)Cc1ccccc1 ZINC000253643976 KI Annotated Bother CCOC(=O)CC[C@H](NC(=O)[C@@H]1[C@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@+]2(C)Cc1ccccc1)C(=O)OCC ZINC000253644071 KI Annotated Bother CCOC(=O)CC[C@H](NC(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@+]2(C)Cc1ccccc1)C(=O)OCC ZINC000253644074 KI Annotated Bother CCOC(=O)CC[C@H](NC(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@@+]2(C)Cc1ccccc1)C(=O)OCC ZINC000253644076 KI Annotated Bother CCOC(=O)CC[C@H](NC(=O)[C@@H]1[C@H](c2ccc(Cl)nc2)[C@H]2CC[C@H]1[N@@+]2(C)Cc1ccccc1)C(=O)OCC ZINC000253644078 KI Annotated Bother CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@H](CO)CC[C@H](O)C(=O)C(C)(C)O)[C@H]12 ZINC000253648742 KI Annotated Mild CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@H](CO)CC[C@H](O)C(=O)C(C)(C)O)[C@@H]12 ZINC000253648748 KI Annotated Mild CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@H](CO)CC[C@@H](O)C(=O)C(C)(C)O)[C@@H]12 ZINC000253648752 KI Annotated Mild CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@H](CO)CC[C@@H](O)C(=O)C(C)(C)O)[C@H]12 ZINC000253648757 KI Annotated Mild C[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N@+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000253655001 KI Annotated Bother in-vivo C[N@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000253655006 KI Annotated Bother in-vivo C[N@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N@+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000253655012 KI Annotated Bother in-vivo C[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000253655018 KI Annotated Bother in-vivo NCc1ncc([C@]23CC[C@@H](N(CCCN4C[C@H]5C[C@H]4CN5)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1 ZINC000253659092 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4C[C@H]5C[C@H]4CN5)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@@H]2C3)s1 ZINC000253659096 KI Annotated Anodyne Cc1nc(-c2cccc(C(=O)N[C@@H]3CC[C@@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1 ZINC000253661109 KI Annotated Anodyne CC1=C[C@@H]2[C@H](C[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C=C/C[C@H](O)C[C@H]1CCCN1C(=N)N)[C@](C)(/C(O)=C1/C(=O)CNC1=O)CC[C@H]2O ZINC000253665863 KI Annotated Mild CC1=C[C@@H]2[C@H](C[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C=C/C[C@H](O)C[C@@H]1CCCN1C(=N)N)[C@](C)(/C(O)=C1/C(=O)CNC1=O)CC[C@H]2O ZINC000253665869 KI Annotated Mild CC1=C[C@@H]2[C@H](C[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C=C/C[C@@H](O)C[C@H]1CCCN1C(=N)N)[C@](C)(/C(O)=C1/C(=O)CNC1=O)CC[C@H]2O ZINC000253665874 KI Annotated Mild CC1=C[C@@H]2[C@H](C[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C=C/C[C@@H](O)C[C@@H]1CCCN1C(=N)N)[C@](C)(/C(O)=C1/C(=O)CNC1=O)CC[C@H]2O ZINC000253665882 KI Annotated Mild C[n+]1cccc(NC(=O)[C@@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC2CC2)c1 ZINC000253666793 KI Annotated Anodyne C[n+]1cccc(NC(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC2CC2)c1 ZINC000253666802 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CCN(CCCCc4ccccc4)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(C)=O ZINC000253666983 KI Annotated Mild C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CN)c1ccc(F)cc1F ZINC000253667273 KI Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253667796 KI Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253667806 KI Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253667818 KI Annotated Bother CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](/C=C/Cc4cccc5cccnc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@]1(C)O ZINC000253668228 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](/C=C/Cc4cccc5cccnc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@]1(C)O ZINC000253668238 KI Annotated Mild Cc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N@@+](C)(Cc4ccc(O)cc4)C3)cc2)no1 ZINC000253670024 KI Annotated Bother Cc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N@+](C)(Cc4ccc(O)cc4)C3)cc2)no1 ZINC000253670032 KI Annotated Bother CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)[C@@H](N)CC(C)C)[C@]3(O)C(=O)OC)C2)C1 ZINC000253674086 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H](N)CC(C)C)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000253674092 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H](N)CC(C)C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000253674095 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H](N)CC(C)C)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000253674102 KI Annotated Anodyne COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000253674203 KI Annotated Anodyne COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000253674210 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000253677723 KI Annotated Bother CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000253677733 KI Annotated Bother CCOC(=O)[C@@H]1[C@H](c2cccs2)N[C@@H](c2cccs2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000253677781 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccs2)N[C@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000253677793 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000253678012 KI Annotated Anodyne COC(=O)[C@]12O[C@](C(=O)OC)([C@H]3[C@H]4C[C@@H]([C@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@@H]45)[C@H]31)[C@@H]1[C@H]3C[C@@H]([C@H]4C(=O)N(CCN5C(=O)c6cccc7cccc(c67)C5=O)C(=O)[C@@H]34)[C@H]12 ZINC000253678368 KI Annotated Clean COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCN6C(=O)c7cccc8cccc(c78)C6=O)C(=O)[C@H]54)[C@H]31)[C@H]1[C@H]3C[C@@H]([C@H]4C(=O)N(CCNc5c6ccccc6nc6ccccc56)C(=O)[C@@H]34)[C@H]12 ZINC000253678380 KI Annotated Clean CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000253679033 KI Annotated Clean Cc1cc(-c2nnn(C[C@@H]3CC[C@@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)n1 ZINC000253679118 KI Annotated Anodyne COC(=O)[C@]12O[C@](C(=O)OC)([C@H]3[C@H]4C[C@@H]([C@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@@H]45)[C@H]31)[C@H]1[C@H]3C[C@@H]([C@H]4C(=O)N(CCN5C(=O)c6cccc7cccc(c67)C5=O)C(=O)[C@@H]34)[C@H]12 ZINC000253679805 KI Annotated Clean COC(=O)[C@]12O[C@](C(=O)OC)([C@H]3[C@H]4C[C@@H]([C@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@@H]45)[C@H]31)[C@@H]1[C@H]3C[C@@H]([C@@H]4C(=O)N(CCN5C(=O)c6cccc7cccc(c67)C5=O)C(=O)[C@H]43)[C@H]12 ZINC000253679810 KI Annotated Clean CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000253680247 KI Annotated Anodyne Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)COC(=O)COCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 ZINC000253680262 KI Annotated Clean CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C[C@@H]4CCCN4)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)[C@H]2C(=O)OC ZINC000253683057 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C[C@H]4CCCN4)[C@]4(CC)C=CCN5CC[C@]31[C@H]54)[C@H]2C(=O)OC ZINC000253683063 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C[C@H]4CCCN4)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)[C@H]2C(=O)OC ZINC000253683073 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C[C@@H]4CCCN4)[C@]4(CC)C=CCN5CC[C@]31[C@H]54)[C@H]2C(=O)OC ZINC000253683080 KI Annotated Anodyne CN(CC[N@@+](C)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1)C(=O)CN(C)C(=O)CN(C)C(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000253683709 KI Annotated Mild CN(CC[N@+](C)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1)C(=O)CN(C)C(=O)CN(C)C(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000253683721 KI Annotated Mild CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000253684684 KI Annotated Anodyne CCOC(=O)[C@H](N)CCCCn1c(=O)c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2c(c6C)c1=O)[C@](O)(CC)[C@@]5(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000253687736 KI Annotated Bother CCOC(=O)[C@H](N)CCCCn1c(=O)c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2c(c6C)c1=O)[C@](O)(CC)[C@]5(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000253687757 KI Annotated Bother CCOC(=O)[C@H](N)CCCCn1c(=O)c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2c(c6C)c1=O)[C@@](O)(CC)[C@]5(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000253687777 KI Annotated Bother CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C ZINC000253690130 KI Annotated Mild CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C ZINC000253690141 KI Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)O[C@H]1CBr ZINC000253693168 KI Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CBr)O[C@@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21 ZINC000253693174 KI Annotated Reactive C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)CC/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000253695338 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)CC/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000253695350 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)CC/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000253695362 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1 ZINC000253695421 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000253695429 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253695432 KI Annotated Mild CO[C@H]1C[C@@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000253695438 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253695440 KI Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253695448 KI Annotated Mild CC[C@@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@@]13C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]1C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]2C ZINC000253695732 KI Annotated Mild CO[C@H]1C[C@@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1 ZINC000253695738 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000253696832 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000253696846 KI Annotated Anodyne Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](N=[N+]=[N-])[C@@H]2O)c(O)nc1=O ZINC000253700063 KI Annotated Clean Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](N=[N+]=[N-])[C@H]2O)c(O)nc1=O ZINC000253700067 KI Annotated Clean CCC(=O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@]34CCN3C=C[C@H]5O[C@@]2(C(=O)OC)[C@H](OC(C)=O)[C@@]5(CC)[C@H]34)C1 ZINC000253712386 KI Annotated Anodyne CCC(=O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@]34CCN3C=C[C@H]5O[C@@]2(C(=O)OC)[C@H](OC(C)=O)[C@@]5(CC)[C@@H]34)C1 ZINC000253712396 KI Annotated Anodyne CCC(=O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@]34CCN3C=C[C@H]5O[C@@]2(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)[C@H]34)C1 ZINC000253712411 KI Annotated Anodyne CCC(=O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@]34CCN3C=C[C@H]5O[C@@]2(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)[C@@H]34)C1 ZINC000253712420 KI Annotated Anodyne C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@@H]8[C@]9(CC[N@+]8(C)C/C7=C\CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@H]69 ZINC000253750040 KI Annotated Bother in-vitro C[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000253750053 KI Annotated Bother C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@@H]8[C@]9(CC[N@+]8(C)C/C7=C\CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@@H]54)[C@@H]69 ZINC000253750064 KI Annotated Bother C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@@H]8[C@]9(CC[N@+]8(C)C/C7=C\CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@@H]54)[C@H]69 ZINC000253750077 KI Annotated Bother in-vitro C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@@H]8[C@]9(CC[N@+]8(C)C/C7=C\CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000253750090 KI Annotated Bother Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(O)nc1=O ZINC000253770458 KI Annotated Anodyne O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000253782594 KI Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@H]12)OCc1ccccc1 ZINC000253782601 KI Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@H]12)OCc1ccccc1 ZINC000253782608 KI Annotated Reactive OCc1ccc(COC[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000253794738 KI Annotated Anodyne OCc1ccc(COC[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000253794753 KI Annotated Anodyne N=C(NN=C/C=C/c1ccc(-c2cn3cc(/C=C/C=NNC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1 ZINC000253805125 KI Annotated Mild OCC12C3[N@](Cc4ccccc4)C4C5(CO)C([N@](Cc6ccccc6)C1C3(CO)[C@H]5c1ccccc1)C4(CO)[C@H]2c1ccccc1 ZINC000253806566 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253837680 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253837683 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253837686 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253837689 KI Annotated Anodyne CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@@]13C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]1C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]2C ZINC000253837717 KI Annotated Mild CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O[C@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253852755 KI Annotated Anodyne CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O[C@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253852761 KI Annotated Anodyne CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O[C@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253852767 KI Annotated Anodyne CC(=O)OC[C@@H](C)[C@@]1(O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O[C@H](C)c3ccccc3)[C@@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253852773 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253863701 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253863704 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253863706 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253863708 KI Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3cccc(O)c3)c3cccc(Cl)c3)CC2)cc1 ZINC000253868543 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253868551 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253868556 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253868559 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000253868563 KI Annotated Anodyne CCC1=C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@@+](CC(=O)N3CCC[C@H]3C(=O)OC)(C1)C2 ZINC000253895973 KI Annotated Mild CCC1=C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@+](CC(=O)N3CCC[C@H]3C(=O)OC)(C1)C2 ZINC000253895982 KI Annotated Mild C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)COP(=O)(O)O)c1ccc(F)cc1F ZINC000253908054 KI Annotated Mild COc1ccc(CO[C@@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@@H](CO)[C@H]5CC[C@@H]24)cc1 ZINC000253916530 KI Annotated Anodyne COc1ccc(CO[C@@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@@H](CO)[C@@H]5CC[C@@H]24)cc1 ZINC000253916532 KI Annotated Anodyne C[C@@H]1O[C@H]2C=CC[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B@@-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](C=CC[C@@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@@H]4C ZINC000253917038 KI Annotated Anodyne C[C@@H]1O[C@H]2C=CC[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B@@-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](C=CC[C@@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@H]4C ZINC000253917040 KI Annotated Anodyne C[C@@H]1O[C@H]2C=CC[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B@@-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](C=CC[C@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@@H]4C ZINC000253917042 KI Annotated Anodyne C[C@@H]1O[C@H]2C=CC[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](C=CC[C@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@H]4C ZINC000253917044 KI Annotated Anodyne COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000253921218 KI Annotated Anodyne COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000253921220 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OC[C@@H]2CN3[C@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 ZINC000253928706 KI Annotated Mild Cc1ccc(S(=O)(=O)OC[C@@H]2CN3[C@H](CC[C@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 ZINC000253928708 KI Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@@]4(c5ccccc5)O[C@@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@]2(O)C(=O)C=C[C@]23C)[C@]1(C(C)C)O4 ZINC000253930683 KI Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@@]4(c5ccccc5)O[C@@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@]2(O)C(=O)C=C[C@]23C)[C@@]1(C(C)C)O4 ZINC000253930685 KI Annotated Mild CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000253947047 KI Annotated Mild in-vitro COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)[C@H]3CCC[C@H]2[C@@]32SC(NC(C)=O)=NN2C(C)=O)c1 ZINC000253947616 KI Annotated Anodyne COc1cccc([C@@H]2N[C@@H](c3cccc(OC)c3)[C@H]3CCC[C@H]2C32SC(NC(C)=O)=NN2C(C)=O)c1 ZINC000253947618 KI Annotated Anodyne COc1cccc([C@H]2N[C@H](c3cccc(OC)c3)[C@H]3CCC[C@H]2C32SC(NC(C)=O)=NN2C(C)=O)c1 ZINC000253947621 KI Annotated Anodyne CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000253951402 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@H]1O ZINC000253951405 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H]1O ZINC000253951407 KI Annotated Mild CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H]1O ZINC000253951409 KI Annotated Mild C/C=C/C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000253952167 KI Annotated Mild COc1ccc([C@@H]2[C@H]3CCC[C@@H]([C@H](c4ccc(OC)cc4)N2C(C)=O)[C@]32SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000253952934 KI Annotated Anodyne COc1ccc([C@H]2[C@@H]3CCC[C@H]([C@H](c4ccc(OC)cc4)N2C(C)=O)C32SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000253952938 KI Annotated Anodyne CCO[C@H]1CN([C@@H]2CC[C@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000253961137 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)CN(C)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000253961381 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)CN(C)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000253961387 KI Annotated Bother CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCCc1c[nH]cn1 ZINC000253978798 KI Annotated Anodyne C[C@H]1CC[C@@H]2C(=O)N3[C@H](CC[C@@H](C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2[C@H]1c1cccc(N2CCOCC2)c1 ZINC000253979173 KI Annotated Anodyne C[C@H]1CC[C@@H]2C(=O)N3[C@H](c4cccc(N5CCOCC5)c4)[C@H](C)CC[C@@H]3C(=O)N2[C@H]1c1cccc(N2CCOCC2)c1 ZINC000253979174 KI Annotated Anodyne C[C@@H]1CC[C@@H]2C(=O)N3[C@H](CC[C@@H](C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2[C@@H]1c1cccc(N2CCOCC2)c1 ZINC000253979175 KI Annotated Anodyne C[C@@H]1CC[C@@H]2C(=O)N3[C@H](CC[C@@H](C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2[C@H]1c1cccc(N2CCOCC2)c1 ZINC000253979176 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)NC[C@H]3CCCO3)C2=N)c1 ZINC000253979272 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)NC[C@H]3CCCO3)C2=N)c1 ZINC000253979275 KI Annotated Anodyne CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000253981642 KI Annotated Mild CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]32[C@@]2(C)[C@@H]1[C@]1(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]2OC(C)=O ZINC000253983007 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@@H]([C@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]543)[C@]12C ZINC000253983013 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]32[C@]2(C)[C@H](OC(C)=O)C[C@@H]3C(C)(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]12 ZINC000253983019 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]543)[C@]12C ZINC000253983026 KI Annotated Anodyne C=CCn1c(O)c(N=NC(S)=Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000253986722 KI Annotated Mild COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]23)cc1 ZINC000254014394 KI Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]23)cc1 ZINC000254014403 KI Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]23)cc1 ZINC000254014413 KI Annotated Reactive CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2 ZINC000254016526 KI Annotated Anodyne COC(=O)C/C=C\[C@H](C)[C@H](C=NO[C@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000254017530 KI Annotated Mild COC(=O)C/C=C/[C@H](C)[C@H](C=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000254017537 KI Annotated Mild COC(=O)C/C=C\[C@H](C)[C@H](C=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000254017543 KI Annotated Mild COC(=O)C/C=C/[C@H](C)[C@H](C=NO[C@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000254017550 KI Annotated Mild COc1ccc(O[C@@H]2C=C[C@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@H](C)c2cn([C@@H]3COC[C@@H]3O)nn2)cc1 ZINC000254017556 KI Annotated Mild COc1ccc(O[C@@H]2C=C[C@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@H](C)c2cn([C@H]3COC[C@@H]3O)nn2)cc1 ZINC000254017564 KI Annotated Mild COc1ccc(O[C@@H]2C=C[C@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1 ZINC000254017571 KI Annotated Mild COc1ccc(O[C@@H]2C=C[C@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@H](C)c2cn([C@H]3COC[C@H]3O)nn2)cc1 ZINC000254017579 KI Annotated Mild C=C(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2 ZINC000254019504 KI Annotated Mild C=C(C=O)[C@H](C)[C@@H]1CC[C@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000254046290 KI Annotated Reactive C=C(C=O)[C@H](C)[C@@H]1CC[C@@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000254046296 KI Annotated Reactive C#CCOCC#CC[C@]1(C(=O)OC)C=C[C@H](C)[C@H](c2ccccc2Br)N1C(=O)C(F)(F)F ZINC000254047178 KI Annotated Mild C#CCOCC#CC[C@]1(C(=O)OC)C=C[C@@H](C)[C@H](c2ccccc2Br)N1C(=O)C(F)(F)F ZINC000254047181 KI Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NO[C@H](C)c3cn([C@@H](CO)Cc4ccccc4)nn3)[C@H]2O)c1 ZINC000254047205 KI Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NO[C@H](C)c3cn([C@H](CO)Cc4ccccc4)nn3)[C@H]2O)c1 ZINC000254047210 KI Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NO[C@H](C)c3cn([C@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1 ZINC000254047213 KI Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NO[C@H](C)c3cn([C@@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1 ZINC000254047216 KI Annotated Mild C=C1CC2=C3N=C(C=c4[nH]c(c([C@@H](C)OCCCCCC)c4C)=CC4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000254075190 KI Annotated Mild C=C1CC2=C3N=C(C=c4[nH]c(c([C@H](C)OCCCCCC)c4C)=CC4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000254075193 KI Annotated Mild C=C1CC2=C3N=C(C=c4[nH]c(c([C@@H](C)OCCCCCC)c4C)=CC4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000254075195 KI Annotated Mild C=C1CC2=C3N=C(C=c4[nH]c(c([C@H](C)OCCCCCC)c4C)=CC4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000254075199 KI Annotated Mild CC[C@]12C=CCN3CC[C@]4(c5cc([C@H](c6ccc(OC)cc6)[C@@H]6Cc7ccccc7N6)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1O)[C@H]32 ZINC000254075245 KI Annotated Anodyne CC[C@]12C=CCN3CC[C@]4(c5cc([C@H](c6ccc(OC)cc6)[C@@H]6Cc7ccccc7N6)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1O)[C@@H]32 ZINC000254075249 KI Annotated Anodyne CC[C@]12C=CCN3CC[C@]4(c5cc([C@H](c6ccc(OC)cc6)[C@@H]6Cc7ccccc7N6)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000254075253 KI Annotated Anodyne CC[C@]12C=CCN3CC[C@]4(c5cc([C@H](c6ccc(OC)cc6)[C@@H]6Cc7ccccc7N6)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1O)[C@H]32 ZINC000254075257 KI Annotated Anodyne Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N ZINC000254078535 KI Annotated Mild Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N ZINC000254078544 KI Annotated Mild Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=S)c1C#N ZINC000254078550 KI Annotated Mild Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(=S)c1C#N ZINC000254078557 KI Annotated Mild COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)C1=C2CC[C@@H]3[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]4C[C@@H](O[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C)[C@@]2(C)CC1 ZINC000254080407 KI Annotated Anodyne O=C(C1CCN(c2cccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1 ZINC000254081850 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(=O)O)CC4)cc32)CC1 ZINC000254091742 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3cccnc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 ZINC000254091826 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccncc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 ZINC000254093022 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(CN)CC4)cc32)CC1 ZINC000254093790 KI Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CC(C(C)(C)O)C4)cc32)CC1 ZINC000254094658 KI Annotated Anodyne COCCOC[C@@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2 ZINC000254094798 KI Annotated Anodyne Cc1noc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N@@+](C)(Cc4ccc(O)cc4)C3)cc2)n1 ZINC000254100332 KI Annotated Bother Cc1noc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N@+](C)(Cc4ccc(O)cc4)C3)cc2)n1 ZINC000254100334 KI Annotated Bother CC(C)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(O)nc1=O ZINC000254101128 KI Annotated Anodyne CC(C)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(O)nc1=O ZINC000254101137 KI Annotated Anodyne CC(C)c1c(C(=O)N2CCC[C@H](N3CC[C@H]4C=CC=C[C@H]4C3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O ZINC000254101204 KI Annotated Anodyne CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@H]1c1ccc(OC)cc1 ZINC000254102296 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(OC)c1 ZINC000254113544 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(OC)c1 ZINC000254113549 KI Annotated Anodyne C=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@H]1CC[C@@]2(C)C1=CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@H](O)[C@H](O)[C@@H]3O)[C@]12C ZINC000254114743 KI Annotated Mild C=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@@]2(C)C1=CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@H](O)[C@H](O)[C@@H]3O)[C@]12C ZINC000254114749 KI Annotated Mild CC(=O)OCC1=C(C)C[C@@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)OC1=O ZINC000254114892 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)OC1=O ZINC000254114900 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)OC1=O ZINC000254114906 KI Annotated Mild CC(=O)OCC1=C(C)C[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)OC1=O ZINC000254114911 KI Annotated Mild COc1ccc([C@@H]2[C@@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000254129322 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000254129328 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000254132027 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000254132032 KI Annotated Bother C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C[C@H](CC[C@@H]21)[C@@](O)(CC[C@@]1(O)C(=O)[C@]24C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]4O)C3=O ZINC000254134286 KI Annotated Anodyne C=C1CC=C[C@H](O)[C@@H](O)C(=C)[C@@H](O)[C@H](O)C(=C)CC=CC(C)=CC(=O)O[C@H]([C@@H]2O[C@H]2[C@@H](C)CCC)[C@@H](C)C1 ZINC000254134329 KI Annotated Mild C[C@@H](CC(=O)O)O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000254135558 KI Annotated Anodyne C[C@@H](CC(=O)O)O[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000254135563 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@@]4(C)[C@@H]1O[C@H](C)[C@H](O)C[C@H]1OC(C)=O)[nH]3 ZINC000254136347 KI Annotated Bother CC(=O)O[C@@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@]1(C)C(=O)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)C(=O)[C@@]4(C)[C@H]1O[C@H](C)[C@H](O)C[C@H]1OC(C)=O)cc3C ZINC000254136351 KI Annotated Bother CC(=O)O[C@@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@@]4(C)[C@H]1O[C@H](C)[C@H](O)C[C@H]1OC(C)=O)[nH]3 ZINC000254136354 KI Annotated Bother CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254136453 KI Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254136457 KI Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254136460 KI Annotated Mild COC(C)(C)[C@@H](O)[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)[C@H]2CC[C@@H]2[C@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]4C[C@@H](O[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)[C@]23C)O1 ZINC000254136797 KI Annotated Anodyne CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H]1O ZINC000254145339 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H]1O ZINC000254145345 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H]1O ZINC000254145351 KI Annotated Reactive CCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)C[C@H](O)[C@H](O)[C@H](C)O)co1 ZINC000254169917 KI Annotated Mild CCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)C[C@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000254169919 KI Annotated Mild CCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)C[C@H](O)[C@@H](O)[C@H](C)O)co1 ZINC000254169921 KI Annotated Mild COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000254194546 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000254194547 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254201583 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254201586 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254201588 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254201591 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254209848 KI Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254209849 KI Annotated Mild O=S(=O)(c1ccccc1)[C@@H]1CN2O[C@@]1(S(=O)(=O)c1ccccc1)C[C@@H]2c1ccc(Br)cc1 ZINC000254224053 KI Annotated Anodyne CCOC1(OCC)[C@H]2C=C[C@H]1[C@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]2COS(=O)(=O)c1ccc(C)cc1 ZINC000254224475 KI Annotated Mild C=CCOc1cccc(C=NNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000254392755 KI Annotated Reactive aggregator C=CCOc1ccc(C=NNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000254497602 KI Annotated Reactive aggregator COCCn1c(=NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 ZINC000254734174 KI Annotated Anodyne C#CCn1c(=NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 ZINC000254748708 KI Annotated Mild aggregator CCC(CC)C(=O)OC[C@@H]1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1Cc1cc(OC)c(OC)c(OC)c1 ZINC000025963021 KI Annotated Anodyne CCC(CC)C(=O)OC[C@H]1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1Cc1cc(OC)c(OC)c(OC)c1 ZINC000025963026 KI Annotated Anodyne C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)O)c2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000025963631 KI Annotated Mild O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@H](CCc2ccccc2)C1 ZINC000025982018 KI Annotated Anodyne O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 ZINC000025982027 KI Annotated Anodyne CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](C)[C@H](O)[C@@H](NCc4ccccc4)C2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000025982419 KI Annotated Clean COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1Br)CCCN2 ZINC000025999862 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@@H](OC(N)=O)[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C\[C@H](C)[C@H](O)[C@@H](C)/C=C\[C@H](O)C[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@H]1C ZINC000255191358 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@@H](OC(N)=O)[C@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H]1C ZINC000255191359 KI Annotated Anodyne C=C1[C@@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)C[C@H]([C@]2(C)CO2)[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2[C@H](C)OC(C)=O ZINC000255191893 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H]2[CH][C@H](OC)[C@H](OC)[C@H](OC)[C@H]2[C@@H]2[C@@H](OC)[C@H]3OCO[C@@H]3[CH][C@@H]12 ZINC000255193509 KI Annotated Anodyne CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000255193756 KI 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@]4(C)[C@H](C[C@@H]5O[C@H]6C[C@@H](c7ccoc7)[C@](C)(OC(C)=O)[C@@]64O5)[C@]1(C)[C@@H]32 ZINC000255193995 KI Annotated Anodyne CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3OC[C@@H](OC(C)=O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C[C@@]3(C)[C@H]12 ZINC000255194849 KI Annotated Anodyne CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H]1OC ZINC000255194918 KI Annotated Mild CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](CC=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000255194926 KI Annotated Mild CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](CC=O)[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000255194931 KI Annotated Mild C=C1C[C@@H](O)/C=C/[C@H](CCC(=C)[C@@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@H](C)/C=C/C[C@@H](O)CC[C@@H](O)C[C@H](O)[C@H]1C ZINC000255195067 KI Annotated Mild CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255196353 KI Annotated Anodyne CC[C@H](C)Cc1ccc2c(c1O)C(=O)O[C@H](C[C@H](/C=C\C=C/C=C/c1coc(C[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](C)[C@H](O)CC)n1)OC)C2 ZINC000255196719 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=C[C@@H](O)[C@@H](c6ccoc6)[C@]5(C)[C@@H](OC)C[C@@H]4[C@]1(C)[C@H]32 ZINC000255196742 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=C[C@@H](O)[C@@H](c6ccoc6)[C@]5(C)[C@@H](OC)C[C@@H]4[C@]1(C)[C@H]32 ZINC000255196745 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@](C)([C@H]2C[C@H]3CCO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]2([C@@H](OC(=O)/C(C)=C/C)O3)[C@H]1OC(C)=O ZINC000255196765 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2[CH][C@H]3OCO[C@@H]3[C@H](OC)[C@H]2[C@H]2[C@H]([CH][C@@H](OC)[C@H](OC)[C@@H]2OC)[C@H](OC(=O)/C=C/c2ccccc2)[C@@H](C)[C@H]1C ZINC000255197198 KI Annotated Anodyne C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(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 ZINC000255197304 KI Annotated Mild CC(C)=CC[C@H](O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O)/C(C)=C/CC(=O)[C@H](C)[C@@H]1CCC[C@]1(C)C(=O)C/C=C(\C)[C@H](O)CC=C(C)C ZINC000255197436 KI 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@@]56O[C@@H](C)[C@@H]7CCC(=O)[C@]7(C)[C@@H](C[C@@H]54)O6)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255197448 KI Annotated Anodyne CO[C@H]1C[C@H]2O[C@H]1/C=C(/C)[C@H](O)C/C=C/C=C(\C)C(=O)[C@@H](C)/C=C(\C)C(=O)O[C@H](/C=C/[C@@H](OC)[C@H](C)O)[C@@H]2C ZINC000255197575 KI Annotated Mild CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]4O)C[C@@]3(C)[C@H]12 ZINC000255197838 KI Annotated Anodyne C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C ZINC000255198804 KI Annotated Anodyne C/C=C1/CN2CC[C@@]34c5cc(OC)c(-c6cc7c(cc6OC)N6[C@@H]8C(=O)O[C@]9([C@H](C)O)CN%10CC[C@H]7[C@@]%106CC[C@H]89)cc5N(C)[C@@]23CC[C@@H]1[C@H]4C(=O)OC ZINC000255198820 KI Annotated Clean COc1c(C)cc2c3c1C(=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)NC(=C(C)C3=O)C2=O ZINC000255200098 KI Annotated Mild C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@]12CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]13O2 ZINC000255200203 KI Annotated Anodyne C=C(C)[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000255200754 KI Annotated Mild C=C(C)[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000255200755 KI Annotated Mild C=C(C)[C@@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@]2(C)O[C@@H]2C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000255200756 KI Annotated Mild C=C(C)[C@@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@]2(C)O[C@@H]2C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000255200757 KI Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@]34O[C@@]5(/C=C/CCCCCCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@@](O)(C(=O)[C@]6(C)O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2 ZINC000255200814 KI Annotated Mild CO[C@@]12CC[C@@H]3CC[C@H](O3)C(=O)O[C@H](C[C@@H](O)C/C=C\C=C(\C)C/C=C\C=C/CCO)CCC[C@@H](O1)[C@@H](C)[C@H](O)[C@H]2O ZINC000255200832 KI Annotated Anodyne CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255200887 KI Annotated Anodyne CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@](C)(C(=O)O)[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C[C@@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255200888 KI Annotated Anodyne CC[C@]12CN3C[C@@H](C[C@](CC(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)c4[nH]c5ccccc5c4C[C@H]3C(C)=O)[C@H]1O2 ZINC000255201120 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@H]4OC4(C)C)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000255201142 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@H]4OC4(C)C)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255201143 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5[C@@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000255201152 KI Annotated Anodyne CCCC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](C)[C@@H]3O[C@@]3(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)O[C@@H](C)C[C@H]1N(C)C ZINC000255201215 KI Annotated Mild CC(=O)O[C@H]1CO[C@H](O[C@H]2C[C@H]3CC[C@@H]4[C@H]([C@H](OC(C)=O)C[C@@]5(C)[C@@H]4C[C@@H]4O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]45)[C@@]3(C)C[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255201260 KI Annotated Anodyne CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C ZINC000255201273 KI Annotated Anodyne CCCC(=O)N/C=C\C=C\C[C@H]1OC(=O)/C=C(\C)[C@@](C)(O)[C@H](OC(C)=O)[C@H]2O[C@H]2[C@@H]2CC[C@H]3O[C@]4(CC[C@]3(C)O2)O[C@@H](CC(=O)[C@@H](C)CC1=O)C[C@@H]4C ZINC000255201283 KI Annotated Anodyne CCCC(=O)N/C=C\C=C\C[C@@H]1OC(=O)/C=C(\C)[C@@](C)(O)[C@H](OC(C)=O)[C@H]2O[C@@H]2[C@@H]2CC[C@H]3O[C@@]4(CC[C@]3(C)O2)O[C@@H](CC(=O)[C@H](C)CC1=O)C[C@@H]4C ZINC000255201284 KI Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)[C@H](C)[C@@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]132 ZINC000255201294 KI Annotated Mild CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]132 ZINC000255201295 KI Annotated Mild C=C1OC(=O)[C@H](C(=O)[C@H](OC)[C@@H]2[C@@H](/C=C(\CO)[C@@H]3CC[C@@H](C)[C@H](/C(C)=C/C[C@@H]4O[C@](C)([C@H]5CC[C@@H]([C@@H](O)CC)O5)C[C@H]4C)O3)C[C@@H](C)[C@H](O)[C@H]2CO)C1=O ZINC000255201361 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](CC[C@H](O[C@@H]6OC[C@@H](OC(C)=O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000255201466 KI Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255201601 KI Annotated Anodyne CC(C)[C@@H](C)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](OC(=O)O)C[C@@]21C ZINC000255201617 KI Annotated Anodyne CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255201803 KI Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(COC(C)=O)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]8[C@H]9CO[C@]8(C)O[C@@]76O9)C5)C[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255201978 KI Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@]78O[C@@H](C)[C@@H]9CCC(=O)[C@]9(C)[C@@H](C[C@@H]76)O8)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255201996 KI Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@]78O[C@@H](C)[C@@H]9CCC(=O)[C@]9(C)[C@@H](C[C@@H]76)O8)C5)C[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255201997 KI Annotated Anodyne COC1=C[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@]5(C)CC[C@@H]43)C2)C1=O ZINC000255202042 KI Annotated Mild COC1=C[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O[C@@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@]5(C)CC[C@@H]43)C2)C1=O ZINC000255202043 KI Annotated Mild COC1=C[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@]5(C)CC[C@@H]43)C2)C1=O ZINC000255202044 KI Annotated Mild C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COC(=O)c8ccc(O)c(O)c8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5=CC[C@]43C)[C@H]12 ZINC000255202118 KI Annotated Mild Cc1nc(C)c(C(=O)O[C@@H]2C[C@@H]3CCN(C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@@H]32)OCO5)cc1C(=O)O[C@@H]1C[C@@H]2CCN(C)[C@@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]21)OCO4 ZINC000255202242 KI Annotated Anodyne Cc1nc(C)c(C(=O)O[C@H]2C[C@H]3CCN(C)[C@H]3[C@H]3c4cc5c(cc4C(=O)O[C@@H]23)OCO5)cc1C(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]12)OCO4 ZINC000255202243 KI Annotated Anodyne CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4 ZINC000255202369 KI Annotated Reactive CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4 ZINC000255202370 KI Annotated Reactive CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]12C)OO3 ZINC000255202371 KI Annotated Reactive CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)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 ZINC000255202413 KI Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255202415 KI Annotated Anodyne CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255202455 KI Annotated Anodyne CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255202458 KI Annotated Anodyne CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@H]7C(C)(C)O)[C@H](O)[C@@]3(C)C5=CC[C@@H]4C2(C)C)[C@H](OC(C)=O)[C@H]1O ZINC000255202499 KI Annotated Anodyne C[C@@H]1O[C@H]2/C=C/C[C@@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@]4(O3)O[B-]35O[C@@H](C(=O)O[C@@H]1C2)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)C/C=C/[C@H]1C[C@@H](OC(=O)[C@@H]4O3)[C@H](C)O1)O5 ZINC000255202794 KI Annotated Anodyne C[C@H]([C@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C)[C@H]1CC[C@@H]2[C@@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@H]1O[C@H]13 ZINC000255202811 KI Annotated Mild CC(=O)O[C@H]1[C@@H]2O[C@@]3(C(C)(C)O)CC[C@](C)(O3)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@]5(C)CC[C@H]4[C@]12C ZINC000255203149 KI Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000255203262 KI Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(OC(C)=O)=C4C(=O)O[C@](C)(COC(C)=O)[C@H]4[C@]32C)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12OC(C)=O ZINC000255203430 KI Annotated Mild CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@](O)(C(C)=O)CC[C@]76O)C5)C[C@H]4OC)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255203432 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255203442 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000255203444 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255203521 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O ZINC000255203522 KI Annotated Anodyne C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC[C@]3(O)[C@]23O[C@@H]3[C@@H]1O)[C@@H]1OC(C)(C)[C@@H]2C[C@@H]3[C@@H](C)C(=O)c5ccc6c(c5[C@]32O)[C@H]1[C@H]4N6 ZINC000255203593 KI Annotated Mild C/C=C\[C@H](O)[C@@H](C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@@H](C)O2)cc([C@H]2C[C@H](N(C)C)[C@H](O)[C@@H](C)O2)c1C3=O ZINC000255203624 KI Annotated Clean C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](COC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255204079 KI Annotated Mild CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O ZINC000255204181 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CCCN6CC[C@]43[C@@H]65)C2)C1 ZINC000255204652 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@@H](C(=O)O)[C@H](CCC(=O)c5ccoc5C)[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255204671 KI Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)C=C(C)C)[C@H]21 ZINC000255204716 KI Annotated Mild CCCC(=O)O[C@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2C[C@@H](N(C)C)C[C@H](C)O2)[C@H](C)C[C@H](CC=O)[C@@H](O[C@H]2C[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 ZINC000255204950 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@]5(C)C[C@@H](OC(C)=O)[C@H]([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]5(C)CC[C@@]34C)C(C)(C)[C@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255204990 KI Annotated Anodyne CO[C@@H]1CC[C@H](OC[C@@]2(COC(=O)c3ccc[nH]3)[C@H]3CC[C@@]4(C)[C@H](C5=C(O)C(=O)O[C@H]5O)C(C)=CC[C@H]4[C@]3(C)[C@@H](O)C[C@H]2OC(C)=O)O[C@H]1C ZINC000255205265 KI Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@@H]2[C@H]1O ZINC000255205320 KI Annotated Mild CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2[C@@H](Cl)/C(C)=C\C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@@H](C)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@@H]2OC(C)=O ZINC000255205334 KI Annotated Reactive COc1cc2c(cc1OC)[C@H](Cc1ccc(O[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@H](CCN5C)[C@H](OC)[C@H](OC)[C@H](O)[C@@H]6[C@H]4[CH][C@@H](OC)[C@H]3OC)cc1)N(C)CC2 ZINC000255205386 KI Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255205514 KI Annotated Anodyne CCOC1=C(C)C(=O)[C@@]2(C(=O)OC)[C@@]3(C)C[C@@H]4OC(=O)[C@]5(CC[C@H](OC(C)=O)C(C)(C)[C@@H]45)[C@H]3C=C(C)[C@@]12C ZINC000255205547 KI Annotated Mild CCC[C@H]1O[C@H]1/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3/C=C/1C)C2(C)C ZINC000255205549 KI Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000255205600 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255205601 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@@]1(O)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255205883 KI Annotated Mild C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)[C@]35CCN6C/C(=C/C)[C@H](C[C@H](O)[C@]63N4C)[C@H]5C(=O)OC)C[C@@H]1[C@]2(CO)C(=O)OC ZINC000255206740 KI Annotated Anodyne CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000255206758 KI Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC)O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000255206766 KI Annotated Anodyne CCCCC/C=C/C=C/C(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C(C)=C/C=C/CC[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O ZINC000255207303 KI Annotated Anodyne C/C=C1/CN2CC[C@@]34c5cc6c(cc5N(C)[C@H]3[C@@H]2C[C@H]1[C@@H]4C(=O)OC)[C@]12CCN3C/C(=C/C)[C@H]4C[C@@H]3[C@@]1(O6)N(c1ccccc12)[C@@H]4C(=O)OC ZINC000255207440 KI Annotated Clean CN[C@H](COC)[C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@@H]([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@@H](OP(=O)(O)O)C3(C)C)co1 ZINC000255207521 KI Annotated Reactive C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C ZINC000255208176 KI Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255208179 KI Annotated Mild C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C)C(C)C ZINC000255208466 KI Annotated Mild C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3[C@H]4O[C@H]4[C@H]4[C@H](C)OC(=O)C=C[C@@]45C[C@@]35CC[C@]12C)C(C)C ZINC000255208504 KI Annotated Mild CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255208613 KI Annotated Anodyne CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@@](C)(O)C2=C3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C ZINC000255208636 KI Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H]2[CH][C@H](OC)[C@H](OC)[C@H](OC)[C@H]2[C@@H]2[C@@H](OC)[C@H]3OCO[C@H]3[CH][C@@H]12 ZINC000255208801 KI Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(C[C@H](C)C(C)(C)O6)[C@]6(C)OC(=O)[C@@]4(C[C@H](O)[C@H]32)[C@H]56)C1 ZINC000255208825 KI Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(C[C@H](C)C(C)(C)O6)[C@]6(C)OC(=O)[C@@]4(C[C@H](O)[C@H]32)[C@H]56)C1 ZINC000255208826 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]45O[C@@H](C)[C@@H]6CCC(=O)[C@]6(C)[C@@H](C[C@@H]43)O5)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255208868 KI Annotated Anodyne CCC[C@H](O)[C@]1(CC)C[C@@H](C)[C@](O)([C@]2(C)C[C@@H](C)[C@H]([C@H](CC)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H]3O[C@](O)([C@@H](C)C(=O)O)[C@H](C)[C@@H](O)[C@@H]3CC)O2)O1 ZINC000255208969 KI Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)C(C)C)[C@@]23[C@H](O)O[C@@](C)([C@@H](OC(=O)c4cccnc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@H]13 ZINC000255209167 KI Annotated Mild CC(=O)O[C@H]1O[C@H](C(C)(C)O)C(=O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C ZINC000255209212 KI Annotated Mild COC(=O)/C(CCC=C(C)C)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@H]3[C@@H](OC(C)=O)[C@H](O)[C@@]12C ZINC000255209381 KI Annotated Anodyne C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OCc1ccccc1 ZINC000255209571 KI Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C\CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OCc1ccccc1 ZINC000255209572 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4oc(cc(=O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000255209625 KI Annotated Anodyne CC(=O)[C@]1(C)[C@@H]2C(=C[C@@H](C)C[C@@H]2OC(=O)[C@@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/C=C/C(=O)O)C=C[C@@]1(C)O ZINC000255209637 KI Annotated Anodyne C1=C2CN3CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@@]%10%11c%12ccccc%12N%12[C@@H](OC1)[C@]([C@H]2C[C@H]34)([C@H]65)[C@@]7([C@H]8C[C@H]9%10)[C@H]%12%11 ZINC000255209699 KI Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](O)[C@H]65)[C@H](C(C)=C3C[C@@H]12)[C@@H]4OC(C)=O ZINC000255209705 KI Annotated Mild C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 ZINC000255209714 KI Annotated Mild CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255210623 KI Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255210626 KI Annotated Anodyne C=C(C)[C@]1(O)[C@H]2O[C@@]3(C)O[C@@H]1[C@@H]1[C@H](OC(=O)c4ccccc4)[C@@]4(C)O[C@]5([C@@H](OC(C)=O)[C@@H](C)C[C@H]5[C@@]1(O3)[C@@H]2C)[C@@H]4OC(=O)c1ccccc1 ZINC000255210953 KI Annotated Mild CCCCC[C@H](CCCCCCCCCC(=O)OC)O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]4O[C@H](C(C)C)O[C@H]34)[C@@H](O)[C@@H]2O)[C@H]2O[C@H](C(C)C)O[C@H]12 ZINC000255211282 KI Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23CO[C@@](C)([C@H](OC(=O)c4cccnc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]2OC(C)=O)[C@H]13 ZINC000255211463 KI Annotated Mild C[C@@H]1C[C@]2(OC[C@]3(C)O[C@@H]32)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000255211583 KI Annotated Anodyne 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ZINC000255218109 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H]2[C@@](C)([C@H](OC(=O)CC(C)C)C[C@H]3C(C)(C)O[C@]4(O)C(=O)CC[C@]234)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000255218130 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@H](c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255218218 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OC[C@H]2C(=O)O[C@@H]3C[C@@]2(C)OC[C@H]3[C@@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255218373 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](OC[C@@H]2C(=O)O[C@@H]3C[C@@]2(C)OC[C@H]3[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255218375 KI Annotated Mild C/C=C(\C)[C@H]1O[C@@]2(C[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C ZINC000255218387 KI Annotated Anodyne C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@+]4(C)C/C(=C/C)[C@H](C[C@@H]24)[C@H]6[C@]13O ZINC000255218850 KI Annotated Bother C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/C)[C@H](C[C@@H]24)[C@H]6[C@]13O ZINC000255218851 KI Annotated Bother COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@]4(CN5c6c(OC)cccc6[C@@]67CCN8CC[C@@H]9OCC[C@]9(C[C@H]9[C@H]4O[C@@]956)[C@H]87)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255218880 KI Annotated Anodyne C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C)C(=O)O ZINC000255218974 KI Annotated Anodyne C[C@@H]1[C@H]2[C@H]3CC=C4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O ZINC000255219037 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](CC[C@H](O[C@@H]6OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255219073 KI Annotated Anodyne C=C(C)[C@H](C/C=C(\C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)OO ZINC000255219077 KI Annotated Reactive CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(SC)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](CC(=O)O)[C@@H]1C)C4=O ZINC000255219078 KI Annotated Mild CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C=CC2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4 ZINC000255219292 KI Annotated Anodyne CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C=CC2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4 ZINC000255219293 KI 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](OC(=O)/C=C/c4ccccc4)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]12C ZINC000255219301 KI 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](OC(=O)/C=C\c4ccccc4)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]12C ZINC000255219302 KI 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](OC(=O)/C=C/c4ccccc4)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]12C ZINC000255219303 KI Annotated Anodyne CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000255219310 KI Annotated Anodyne CC(C)[C@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000255219311 KI Annotated Anodyne CC1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C)C(C)(C)[C@@H](O)CC[C@]21C ZINC000255219342 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255219579 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255219580 KI 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]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255219596 KI Annotated Anodyne C[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C\CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C/CO)C2)[C@H]54)[C@@H]69 ZINC000255219602 KI Annotated Bother C=C[C@]1(C)C[C@@H](O)[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@]12C ZINC000255219635 KI Annotated Mild C=C1C[C@H](C)C[C@@]2(C)CC=C[C@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000255219686 KI Annotated Mild C=C(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5OC(C)=O)CC[C@@]45C[C@@]35CC[C@]21C ZINC000255219697 KI Annotated Mild C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)[C@@H](/C(O)=C3/C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12 ZINC000255219710 KI Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255219741 KI Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2cccnc2)C(C)(C)[C@@H]2O[C@@H]2[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@@H](C)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O ZINC000255219742 KI Annotated Mild CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)CC(C)C)[C@]12C ZINC000255219978 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H](OC(=O)c2ccccc2)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C/C1(C)C ZINC000255220106 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C ZINC000255220301 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C ZINC000255220302 KI Annotated Anodyne CCO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]45[C@@H](CC[C@@H]4[C@](C)([C@H]4CC(C)=C(C)C(=O)O4)O[C@H]5OCC)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255220334 KI Annotated Anodyne COc1cc2c(cc1O)CCN(C)[C@H]2Cc1ccc(O[C@H]2[C@H]3C[C@H]4[C@@H]5[C@H](CCN4C)[C@H](OC)[C@H](OC)[C@H](OC)[C@@H]5[C@H]3[CH][C@@H](OC)[C@H]2OC)cc1 ZINC000255220404 KI Annotated Anodyne C=C(C)[C@]12O[C@]3(C)O[C@H]1[C@@H](C)[C@@]1(O)[C@@H]([C@H](OC(=O)c4ccccc4)[C@@]4(C)O[C@]5([C@@H](OC(=O)c6ccccc6)[C@@H](C)C[C@@H]15)[C@@H]4OC(C)=O)[C@H]2O3 ZINC000255220436 KI Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H](C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)C(=O)CC[C@@H]4C(C)=O)C(=O)C=C[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000255220494 KI Annotated Mild COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)[C@]4(C[C@@H]5C[C@]67CCO[C@@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255220529 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)[C@]4(C[C@H]5C[C@]67CCO[C@H]6CCN6CC[C@]8(c9cccc(OC)c9N(C4)[C@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255220530 KI Annotated Anodyne CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1C[C@@H]4O ZINC000255220711 KI Annotated Anodyne C=C(C)[C@@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]1(OCCCCCCCCC)[C@@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000255221088 KI Annotated Mild CO[C@H](C)O[C@@]1(C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000255221093 KI Annotated Anodyne C/C=C1/CN[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3c(OC)ccc4c5c([nH]c34)[C@]3(C(=O)OC)C[C@H]4C[C@H]([C@H](C)O)[C@@H]3N(CC5)C4)C[C@@H]1[C@]2(CO)C(=O)OC ZINC000255221106 KI Annotated Anodyne C=C(CC[C@@H](C)[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC=C2C3=C(C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000255221178 KI Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](OC(=O)/C(C)=C\C)[C@H](Oc3c(C(C)C)ccc(C)c3O)O[C@H](C)[C@H]2OC(=O)/C(C)=C\C)[C@@H]1O ZINC000255221204 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@H]2O)[C@@H](OC(=O)/C(C)=C\C)[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@@H]1C ZINC000255221205 KI Annotated Anodyne C=C(C)[C@]12C[C@H](OC(=O)c3ccccc3)[C@@]34O[C@]5(O[C@@H]1[C@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@@H]4[C@H]([C@@H](C)CCCCCC[C@H]5O)[C@@H](C)[C@H]1OC(=O)c1ccccc1)O2 ZINC000255221236 KI Annotated Mild C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)Cl)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255221257 KI Annotated Anodyne CO[C@@H](C[C@@H]1CC=C[C@@H](C[C@@H](O)C/C=C(\C)C(=O)O)O1)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]1C[C@H](OC)C[C@H](C)O1 ZINC000255221395 KI Annotated Anodyne COC(=O)C[C@]12[C@H](C)[C@]34CC[C@@](C)(C(=O)c5ccoc5)[C@H]5CC(=O)O[C@@H]6[C@@]7(OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@]1(C)C[C@@]72O[C@](C)(O3)O[C@@]654 ZINC000255221412 KI Annotated Anodyne C=C1C[C@@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@H](O)C1)O2 ZINC000255221416 KI Annotated Mild C=C1C[C@@H](C)C[C@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C\[C@H]3CC(C)=CCO3)[C@@H](O)[C@H](O)C1)O2 ZINC000255221417 KI Annotated Mild C=C1C[C@@H](C)C[C@H]2CC=C[C@@H](CC=CC(=O)O[C@H]3C[C@@H](O[C@H]3/C=C\[C@H]3CC(C)=CCO3)[C@@H](O)[C@H](O)C1)O2 ZINC000255221418 KI Annotated Mild C=C1C[C@H](O)[C@H](O)[C@H]2C[C@@H](OC(=O)/C=C\C[C@@H]3C=CC[C@@H](C[C@H](C)C1)O3)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O2 ZINC000255221419 KI Annotated Mild C=C1C[C@H](C)C[C@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@H](O)C1)O2 ZINC000255221420 KI Annotated Mild C=C1C[C@@H](C)C[C@H]2CC=C[C@@H](CC=CC(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@H]3CC(C)=CCO3)[C@@H](O)[C@H](O)C1)O2 ZINC000255221421 KI Annotated Mild C/C=C(/C)C(=O)O[C@H]1C[C@@H](O)[C@@](C)(C=O)[C@H]2[C@@H](OC(C)=O)[C@H]3O[C@@H]4C[C@@H](c5ccoc5)C(C)=C4[C@@]3(C)[C@H](CC(=O)OC)[C@@]12C ZINC000255221507 KI Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@](C)(C=O)[C@@H]2[C@@H](OC(C)=O)[C@H]3O[C@@H]4C[C@@H](c5ccoc5)C(C)=C4[C@@]3(C)[C@H](CC(=O)OC)[C@@]12C ZINC000255221508 KI Annotated Mild CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@H]1[C@@H](/C=C(\C(=O)OC)c1cc3c(cc1OC)N(C)[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 ZINC000255221537 KI Annotated Clean CCCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@@H](OC)[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](OC(=O)CC)[C@@H](C)C[C@@H]3CC=O)[C@@H](O)[C@@H]2N(C)C)C[C@@]1(C)O ZINC000255221572 KI Annotated Mild CC(C)[C@@]1(O)CC[C@]2(C)C[C@](O)([C@H]3CC[C@H]4[C@]3(C)CC[C@H]3OC(C)(C)[C@H](O)C(=O)[C@H](O)[C@@]43C)CC[C@@H]12 ZINC000255221573 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3C=C[C@H]4[C@@H]5CC(=O)O[C@@H](C6CCC6)CCC[C@H](O)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@H](OC)[C@@H]1OC ZINC000255221583 KI Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@@H](O)[C@H]2O)C[C@H](O)[C@H]1C ZINC000255221771 KI Annotated Mild CC[C@]12C[N@+]3([O-])CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)C[C@@H](C3)[C@H]1O2 ZINC000255221809 KI Annotated Bother CC[C@]12C[N@@+]3([O-])CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)C[C@@H](C3)[C@H]1O2 ZINC000255221810 KI Annotated Bother CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@]12O ZINC000255221817 KI Annotated Mild CCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@]34CO[C@](C)([C@@H](OC(=O)c5ccccc5)[C@]2(O)C[C@H]1C)[C@H]3[C@H]1[C@H](C[C@@]1(C)OC(C)=O)[C@H](OC(=O)c1ccccc1)C4=O ZINC000255221823 KI Annotated Anodyne C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)OO ZINC000255221882 KI Annotated Reactive COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@]56C[C@]78CCO[C@H]7CCN7CC[C@@]9(c%10cccc(OC)c%10N([C@@H]4O5)[C@@H]69)[C@@H]78)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255221898 KI Annotated Anodyne CO[C@H]1C[C@H]2O[C@@H]1/C=C(\C)[C@@H](O)C/C=C/C=C(\C)C(=O)[C@@H](C)/C=C(\C)C(=O)O[C@H](/C=C/[C@H]1O[C@@H]1C)[C@@H]2C ZINC000255221946 KI Annotated Mild CO[C@H]1C[C@H]2O[C@H]1/C=C(/C)[C@H](O)C/C=C/C=C(\C)C(=O)[C@@H](C)/C=C(\C)C(=O)O[C@H](/C=C/[C@H]1O[C@@H]1C)[C@@H]2C ZINC000255221947 KI Annotated Mild CCO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(COC(C)=O)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255222093 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@H](O)C(C)(C)O)O[C@@H]3O)[C@]12C ZINC000255222134 KI Annotated Mild COC(=O)CC[C@]12C[C@]13CC[C@]1(C)[C@H]4[C@H](C)C[C@H]5O[C@@]4(O[C@@H]5C(C)(C)O)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]2C(C)(C)O ZINC000255222137 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000255222206 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CO[C@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C ZINC000255222207 KI Annotated Anodyne CC[C@@H](C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)O)[C@H](C)C[C@@H]1C)[C@H]1O[C@](C)([C@]2(O)O[C@@](CC)([C@H](C)O)C[C@H]2C)C[C@@H]1C ZINC000255222256 KI Annotated Anodyne CCO[C@@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]321 ZINC000255222526 KI Annotated Reactive CCO[C@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]132 ZINC000255222527 KI Annotated Reactive CC[C@]1(O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)CCc2c(O)c3c(c(O)c2[C@@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O[C@@H]2CC[C@@H](O[C@@H]4CC[C@@H](O)[C@H](C)O4)[C@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000255222625 KI Annotated Clean CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6=C7O[C@@H]8CO[C@]9(C)OC[C@@]7(CC[C@@H]65)[C@H]89)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255222633 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@](O)(C(C)(C)O)[C@H](O)C3)[C@@]21C ZINC000255222717 KI Annotated Anodyne C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C ZINC000255222720 KI Annotated Anodyne C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C ZINC000255222721 KI 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@@H](C[C@H](OC(=O)/C=C/c6ccccc6)[C@@]6(C)C(=O)CC[C@@H]6C(C)=O)C(=O)C=C[C@@]5(O)C4)C[C@H]3OC)C[C@H]2OC)[C@H]1O ZINC000255222846 KI Annotated Mild CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@]5(C)[C@@H](C[C@@H](OC(=O)/C=C/c6ccccc6)[C@@]6(C)C(=O)CC[C@@H]6C(C)=O)C(=O)C=C[C@]5(O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255222847 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H]4OC(C)(C)[C@@H]4O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255222929 KI Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000255222931 KI Annotated Anodyne CC[C@@]12C[C@@H]3CN(CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@H]76)[C@@H]3O1)C2 ZINC000255222937 KI Annotated Anodyne CO[C@@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O3)O[C@H](C)C1 ZINC000255223082 KI Annotated Anodyne CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@+]([O-])(C2)C1 ZINC000255223317 KI Annotated Bother CC(=O)O[C@@H](C)[C@]1(O)CCC(=O)[C@]1(C)[C@@H](C[C@H]1C(=O)CC=C2C[C@@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)CC[C@@]21C)OC(=O)/C=C/c1ccccc1 ZINC000255223347 KI Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@@H](O[C@@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1OC ZINC000255223436 KI Annotated Anodyne C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@@H](O)C1=O ZINC000255224027 KI Annotated Mild COc1ccc(C(=O)O[C@@H]2[C@](O)(COC(C)=O)[C@H]3CC[C@]24[C@@H](C3)[C@@]23CCC[C@@]5(C)CN(C)[C@@H]2[C@@H]4C[C@@H]35)cc1OC ZINC000255224066 KI Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@]4(O[C@@H]5C[C@H](C)CN(C(C)=O)[C@H]5[C@H]4C)[C@@]4(C)O[C@@]34C[C@@H]12 ZINC000255224128 KI Annotated Anodyne C/C=C1/CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C[C@H]4[C@@H]5C[C@H]6c7c(c8ccccc8n7C)C[C@@H]([C@@H]5CO[C@@]4(C)O)N6C)[C@@H]32)[C@H]1O ZINC000255224499 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2C[C@]2(C)[C@H](C)C(C)C)[C@@]2(C)[C@H](O)[C@@H](OC(C)=O)[C@H]3[C@@H]([C@H](O)[C@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@H]12 ZINC000255224584 KI Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C(=O)[C@@H](O)[C@@H]1[C@H](C)/C(=C\C(=O)O[C@@H]3CC[C@@]4(C)[C@@H]5CC/C(=C/C(=O)NCCO)[C@@H](C)[C@H]5[C@H](O)C(=O)[C@@H]4[C@H]3C)CC[C@H]12 ZINC000255224775 KI Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C(=O)[C@@H](O)[C@@H]1[C@H](C)/C(=C/C(=O)O[C@@H]3CC[C@@]4(C)[C@@H]5CC/C(=C\C(=O)NCCO)[C@@H](C)[C@H]5[C@H](O)C(=O)[C@@H]4[C@H]3C)CC[C@H]12 ZINC000255224779 KI Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C(=O)[C@@H](O)[C@@H]1[C@H](C)/C(=C\C(=O)O[C@@H]3CC[C@@]4(C)[C@@H]5CC/C(=C\C(=O)NCCO)[C@@H](C)[C@H]5[C@H](O)C(=O)[C@@H]4[C@H]3C)CC[C@H]12 ZINC000255224782 KI Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C(=O)[C@@H](O)[C@@H]1[C@H](C)/C(=C/C(=O)O[C@@H]3CC[C@@]4(C)[C@@H]5CC/C(=C/C(=O)NCCO)[C@@H](C)[C@H]5[C@H](O)C(=O)[C@@H]4[C@H]3C)CC[C@H]12 ZINC000255224785 KI Annotated Anodyne CC1=C[C@@H](C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C([C@H](O)C[C@]23C)[C@@]2(C)[C@@H](O)C[C@@H](O)C(C)(C)[C@@H]2CC4=O)OC1=O ZINC000255225067 KI Annotated Mild CC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3OC[C@@]4(CC[C@H](O)C[C@]14O)[C@]23O ZINC000255225154 KI Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255225544 KI Annotated Anodyne CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C3=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24 ZINC000255225622 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@H](CC[C@@H](C)CC(=O)OC)C(C)=CC[C@@H]2C1(C)C ZINC000255226336 KI Annotated Anodyne C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H]6C(C)(C)OC(=O)C[C@H]7OO[C@@H](C[C@]34C)[C@H]5C[C@@]67O)O2)OC1=O ZINC000255226436 KI Annotated Reactive C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@@H](O)[C@@]67[C@H]8C[C@H]9[C@@]%10(CC[N@@+]9(C)C/C8=C/C)c8ccccc8N([C@@H](O)[C@]6([C@H]1C[C@@H]32)[C@H]54)[C@H]%107 ZINC000255226594 KI Annotated Bother CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@H]4[C@@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@@]4(C)[C@H]([C@H](C)O)CC[C@]54O)C3)C[C@H]2OC)O[C@@H](C)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O ZINC000255226724 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]3(C)[C@H]([C@@H](C)O)CC[C@@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255226725 KI Annotated Anodyne COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]21C ZINC000255226857 KI Annotated Anodyne COC(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@@]1(C)[N+](=O)[O-] ZINC000255227391 KI Annotated Reactive CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)C[C@@H](C3)[C@H]1O2 ZINC000255227461 KI Annotated Anodyne CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)C[C@@H](C3)[C@H]1O2 ZINC000255227463 KI Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)[C@H](C)CCCCCCCC ZINC000255227527 KI Annotated Mild C=C1[C@H](OC(=O)[C@H](C)CC)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255227980 KI Annotated Mild CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1 ZINC000255228303 KI Annotated Anodyne C/C=C/C/C(C)=C\[C@H]1C[C@H]2C=C[C@H](C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]3O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]3O)CC(=O)O1)OO2 ZINC000255228403 KI Annotated Reactive C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5OC(C)=O)[C@H]14)O2 ZINC000255228434 KI Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)/C(C)=C/C)[C@H]21 ZINC000255228707 KI Annotated Mild CO[C@@H]1CC[C@H](OC[C@@]2(COC(=O)c3ccc(C)[nH]3)[C@H]3CC[C@@]4(C)[C@H](C5=C(O)C(=O)O[C@H]5O)C(C)=CC[C@H]4[C@]3(C)[C@@H](O)C[C@H]2OC(C)=O)O[C@H]1C ZINC000255228726 KI Annotated Anodyne CC(C)=CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255228781 KI Annotated Mild CC[C@]1(O)C[C@@H]2CN(CC[C@@H]3c4ccccc4N[C@H]3[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000255229035 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)C(=O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255229122 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@H]1[C@@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)[C@@H]3O ZINC000255229407 KI Annotated Anodyne C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O ZINC000255229799 KI Annotated Mild C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255229802 KI Annotated Mild CC(=O)O[C@@H]1C[C@H]2C[C@]3(C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@@H]13)C(=O)[C@@]21CCC2=C(O1)[C@@]13C[C@@H]2C[C@@H](OC(C)=O)[C@@H]1[C@]1(C)[C@@H]([C@H](O)C3)C(C)(C)[C@H](OC(C)=O)C[C@H]1O ZINC000255230176 KI Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255230646 KI Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255230651 KI Annotated Anodyne C[C@]12CC[C@@H](OC(=O)CCCCCCC(=O)O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C(=O)[C@@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O ZINC000255230655 KI Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@]34CO[C@](C)([C@H](OC(=O)c5ccccc5)[C@]2(OC(C)=O)C[C@H]1C)[C@H]3[C@H](C(C)(C)OC(C)=O)C=C[C@@H]4OC(C)=O ZINC000255230793 KI Annotated Anodyne Cc1cc([C@H]2C[C@@H](O[C@@H]3C[C@H](O[C@H]4C[C@@H](O[C@@H]5CC[C@@H](O)[C@H](C)O5)[C@H](O)[C@@H](C)O4)C[C@H](C)O3)[C@H](O)[C@@H](C)O2)c2cc3c(c(O)c2c1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000255231025 KI Annotated Clean 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]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@H]32)[C@@]2(O)CC[C@H](C(C)=O)[C@@H]12 ZINC000255231113 KI 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]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@H]32)[C@@]2(O)CC[C@H](C(C)=O)[C@@H]12 ZINC000255231114 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](O)[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)C[C@@H](OC(=O)/C(C)=C/C)[C@]12C ZINC000255231171 KI Annotated Mild CO[C@@H]1/C=C(\C)C[C@H](/C=C/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)C[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@H]4NC(=O)O[C@@]4(C)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255233602 KI Annotated Reactive CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C\C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3 ZINC000255234679 KI Annotated Anodyne C=C[C@@](O)(C[C@H](O)[C@](C)(O)[C@H]1CC[C@H]2C3=C[C@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000255235525 KI Annotated Mild COc1ccc(C(=O)O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)CO[C@H](O[C@H]4C[C@@H]5[C@H]6CC=C7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@@]5(C)[C@]4(O)[C@H](C)C(=O)CCC(C)C)[C@H]3OC(C)=O)OC[C@H](O)[C@H]2O)cc1 ZINC000255236014 KI Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@@H](O[C@@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000255236016 KI Annotated Anodyne COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C/C(=O)O[C@H]4CC[C@]5(C)[C@H]6CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]6[C@@H](O)C(=O)[C@H]5[C@@H]4C)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255236159 KI Annotated Anodyne COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)O[C@H]4CC[C@]5(C)[C@H]6CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]6[C@@H](O)C(=O)[C@H]5[C@@H]4C)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255236162 KI Annotated Anodyne COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)O[C@H]4CC[C@]5(C)[C@H]6CC/C(=C/C(=O)N(C)CCO)[C@H](C)[C@@H]6[C@@H](O)C(=O)[C@H]5[C@@H]4C)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255236165 KI Annotated Anodyne COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C/C(=O)O[C@H]4CC[C@]5(C)[C@H]6CC/C(=C/C(=O)N(C)CCO)[C@H](C)[C@@H]6[C@@H](O)C(=O)[C@H]5[C@@H]4C)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255236168 KI 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](C)[C@H]3CC[C@]12C ZINC000255236186 KI Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)C[C@@H](OC(C)=O)[C@@H]6OC6(C)C)C(=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@H]1O ZINC000255236642 KI Annotated Anodyne CC(=O)O[C@H]1CO[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)C[C@@H](OC(C)=O)[C@@H]6OC6(C)C)C(=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@H]1O ZINC000255236644 KI Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](OC(C)=O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255236646 KI Annotated Anodyne C=C1C[C@H](O)[C@@H]2O[C@H]2C[C@@H]([C@@H](O)/C=C/[C@H]2CC(C)=CCO2)OC(=O)/C=C\C[C@@H]2C=CC[C@@H](C[C@H](C)C1)O2 ZINC000255236837 KI Annotated Mild CC/C=C\C=C/CC[C@]1(C)C[C@H](O)[C@H](C)CC[C@H]2C[C@@H](C[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)C[C@@](O)(CC(=O)O1)O2 ZINC000255236900 KI Annotated Anodyne CC/C=C/C=C\CC[C@]1(C)C[C@H](O)[C@H](C)CC[C@H]2C[C@@H](C[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)C[C@@](O)(CC(=O)O1)O2 ZINC000255236901 KI Annotated Anodyne CC/C=C/C=C/CC[C@]1(C)C[C@H](O)[C@H](C)CC[C@H]2C[C@@H](C[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)C[C@@](O)(CC(=O)O1)O2 ZINC000255236903 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(c6ccoc6C)CC[C@@H]5[C@@]4(C)[C@H](O)C3=O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255236908 KI Annotated Anodyne COC(=O)[C@]12CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]1C[C@H](O)C(=O)[C@@H]2C ZINC000255237232 KI Annotated Anodyne C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CC[C@@]1(O)C(=O)[C@]24C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]4O)C3=O ZINC000255237270 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@H](c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255237831 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC5=CC[C@@H]6C(=O)[C@H](c7ccoc7C)CC[C@@H]6[C@]5(C)C[C@@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255237833 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000255237838 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000255237847 KI Annotated Anodyne CC(C)=C[C@H]1O[C@@H]2[C@H](O[C@H]3CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](O)[C@@]4(O)[C@]34O[C@H]24)C(C)(C)O1 ZINC000255237974 KI Annotated Anodyne CC(=O)O[C@@H]([C@@H]1O[C@@H]2C[C@@]3(C)C(=C2[C@H](C)[C@H]1O)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]13C)C(C)(C)O ZINC000255238460 KI Annotated Anodyne C/C=C/C=C/C(=O)O[C@@H]1[C@H](O)[C@@H](OC[C@@]23C[C@@H]4[C@@H](C)CC[C@@H]4C[C@]2(C(=O)O)C(C(C)C)=C[C@H]3CC=O)O[C@@H](C)[C@@H]1OC ZINC000255238477 KI Annotated Mild C/C=C\[C@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)c1C3=O ZINC000255238964 KI Annotated Clean C/C=C\[C@@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@](C)(N(C)C)[C@@H](O)[C@H](C)O2)cc([C@@H]2C[C@@H](N(C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000255238995 KI Annotated Clean CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]2[C@H](C)[C@@H](O)CC=C(C)C)[C@@H]1OC(C)=O ZINC000255241965 KI Annotated Anodyne CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13OC(=O)[C@@](O)([C@H]4/C(=C/C=C5\C(=O)O[C@@H]6[C@H]5[C@]5(O)C(=O)O[C@]67CC[C@@H]6C(C)(C)CCC[C@@]6(C)[C@@H]75)C(=O)O[C@H]41)[C@H]32 ZINC000255242450 KI Annotated Anodyne COC(=O)/C(C)=C(/C)C[C@@H]1O[C@@H]2CC3=C(CC[C@H]4[C@H]3C[C@H](Cl)[C@]3(O)[C@@H](O)C=CC(=O)[C@]43C)[C@]2(C)[C@@H]1C ZINC000255242965 KI Annotated Reactive CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255243541 KI Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000255243545 KI Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255243548 KI Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000255243551 KI Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000255243554 KI Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000255243558 KI Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/COC(C)=O)C(C)=CC[C@@H]2C1(C)C ZINC000255243617 KI Annotated Anodyne COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C\C=C\C=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C ZINC000255243957 KI Annotated Reactive COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C\C=C\C=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C ZINC000255243966 KI Annotated Reactive CO[C@@H]1C=C2[C@@H](CC[C@@H](O[C@H]3OC[C@H](O)[C@@H](OC(C)=O)[C@@H]3O)C2(C)C)[C@]2(C)CC[C@@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4OC(C)=O)C[C@]3(C)[C@@H]12 ZINC000255244084 KI Annotated Anodyne C=C1C/C=C/[C@@H](O)[C@@H](O)C(=C)[C@H](O)[C@H](O)C(=C)C/C=C/C(C)=C/C(=O)O[C@@H]([C@H]2O[C@@H]2[C@H](C)CCC)[C@@H](C)C1 ZINC000255244201 KI Annotated Mild CC(=O)O[C@@H]1[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](O)[C@@]23CO[C@]1(C)[C@@H]2[C@@H]1[C@H](C[C@H]3OC(=O)c2ccccc2)C1(C)C ZINC000255244794 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](C)(O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C1(C)C ZINC000255245890 KI Annotated Anodyne C=C1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255245934 KI Annotated Mild CC1(C)CC[C@H]([C@]2(C)OC(=O)[C@@]34[C@H](O)C=C5[C@H](CC[C@H]6C(C)(C)[C@@H](O)CC[C@]56C)[C@]3(C)CC[C@]24O)O1 ZINC000255246567 KI Annotated Anodyne CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C(=O)O)CC3=CC(=O)[C@@H]12 ZINC000255247055 KI Annotated Mild CCC[C@@H](C)[C@@H](O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](O)[C@H]1O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/[C@H]1CC=CC(=O)O1 ZINC000255247139 KI Annotated Anodyne CCC[C@H](C)[C@H](O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](O)[C@@H]1O)[C@@H](C)C(=O)[C@@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C/[C@H]1CC=CC(=O)O1 ZINC000255247142 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3(C)C ZINC000255247212 KI Annotated Anodyne CC(/C=C/C=C(\C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)=C\c1coc(C)n1 ZINC000255247385 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=C[C@@H](O)[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255248901 KI Annotated Anodyne CC(C)=C[C@H]1C[C@@H](C)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255249405 KI Annotated Anodyne CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](OC(C)=O)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)N2 ZINC000255250112 KI Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]45CCN4CC=C[C@@](CC)(C[C@]3(O)C(=O)OC)[C@H]45)C2)C1 ZINC000255250654 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000255250656 KI Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@@H](OC)OC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23 ZINC000255250712 KI Annotated Anodyne CO[C@@H]1O[C@@H]([C@@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@H]3[C@H](CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3O ZINC000255251307 KI Annotated Mild CO[C@H]1O[C@@H]([C@@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@H]3[C@H](CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3O ZINC000255251309 KI Annotated Mild CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C/C=C\Br)C[C@@H](C)C/C=C\[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000255252390 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@@H](/C=C/C=C\Br)C[C@@H](C)C/C=C\[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000255252393 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)C/C=C\[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000255252396 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C\C=C\Br)C[C@@H](C)C/C=C\[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000255252399 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)C/C=C\[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000255252401 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]5(O)[C@@H]4C=C[C@@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255252554 KI Annotated Anodyne C=C1C=C(C)[C@H](C)C[C@@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@@H](C)C[C@H](C)OC(=O)[C@H](C)[C@H](O)CCCC[C@@H]2O[C@@H]2C[C@@H](C)C1 ZINC000255253423 KI Annotated Mild C=C1/C=C(\C)[C@H](C)C[C@@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)[C@H](C)[C@H](O)CCCC[C@H]2O[C@@H]2C[C@@H](C)C1 ZINC000255253424 KI Annotated Mild C=C1/C=C(\C)[C@H](C)C[C@@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@@H](C)C[C@H](C)OC(=O)[C@H](C)[C@H](O)CCCC[C@@H]2O[C@@H]2C[C@@H](C)C1 ZINC000255253425 KI Annotated Mild 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](C)[C@@H](O)[C@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C ZINC000255254400 KI Annotated Anodyne C=C(C)/C=C\C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000255254556 KI Annotated Mild C/C=C\C(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)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 ZINC000255254897 KI Annotated Anodyne C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)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 ZINC000255254900 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@](O)([C@H](C)OC(=O)c5ccccc5)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255256159 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](O)O[C@H]5C[C@@H](c6ccoc6)C(C)=C5[C@]14C)[C@@H]23 ZINC000255256175 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@@H](O)O[C@H]5C[C@H](c6ccoc6)C(C)=C5[C@]14C)[C@@H]23 ZINC000255256177 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](O)O[C@H]5C[C@H](c6ccoc6)C(C)=C5[C@]14C)[C@@H]23 ZINC000255256180 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C ZINC000255256561 KI Annotated Anodyne CO[C@]12O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](OC(C)=O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]3[C@H](C)[C@H]1OC(C)(C)[C@H]2O ZINC000255256825 KI Annotated Anodyne C=C(C)[C@H](CC)CC[C@@H](C)C1=CC[C@H]2C3=CC[C@H]4C[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]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255257429 KI Annotated Mild CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]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 ZINC000255257540 KI Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000255257542 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@]78O[C@@H](C)[C@@H]9C[C@H](OC(C)=O)C(=O)[C@]9(C)[C@@H](C[C@@H]76)O8)C5)C[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255258070 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255258448 KI Annotated Anodyne C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3C[C@@H](O)[C@H]4[C@H](C)OC(=O)C=C[C@@]45C[C@@]35CC[C@]12C)C(C)C ZINC000255258780 KI Annotated Mild CC1=C2C[C@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)[C@@H]2CC=C(C=O)[C@H]2C[C@@]3(C)CC[C@@H](C(C)C)[C@@H]3C[C@H]12 ZINC000255258805 KI Annotated Reactive C=C/C(C)=C/[C@@](C)(O)C[C@@H](O)CC(=O)[C@H](O)[C@@H](O)[C@@H](C)C[C@@H](C)OC(=O)/C(C)=C/CC/C=C/[C@H]1O[C@@H]1CC(C)C ZINC000255258903 KI Annotated Anodyne C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000255258907 KI Annotated Mild CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C3=CC[C@]12C)OO4 ZINC000255259298 KI Annotated Reactive CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)C4=CC[C@@H]([C@H]5C[C@H]([C@H](O)C(C)(C)O)O[C@H]5O)[C@]4(C)CC[C@@H]23)C1(C)C ZINC000255259338 KI Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)C4=CC[C@@H]([C@@H]5C[C@H]([C@H](O)C(C)(C)O)O[C@H]5O)[C@]4(C)CC[C@@H]23)C1(C)C ZINC000255259339 KI Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H](O)[C@@]3(C)C4=CC[C@@H]([C@@H]5C[C@H]([C@H](O)C(C)(C)O)O[C@@H]5O)[C@]4(C)CC[C@H]23)C1(C)C ZINC000255259340 KI Annotated Anodyne CO[C@@H]1/C=C/[C@@]2(C)O[C@@H]2C/C=C/C=C(\C)C(=O)[C@@H](C)/C=C(\C)C(=O)O[C@H](/C=C/[C@H]2O[C@@H]2C)[C@H](C)[C@H](O)C1 ZINC000255259345 KI Annotated Mild C=C(C=O)[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@]13C ZINC000255259458 KI Annotated Reactive C=C(C=O)[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000255259459 KI Annotated Reactive C=C1[C@H](OC(=O)C[C@H](O)[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]34[C@@H](C)C(=O)C[C@@H]([C@H](OC(C)=O)[C@]123)C4(C)C ZINC000255259467 KI Annotated Mild C=C1[C@@H](OC(=O)C[C@H](O)[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000255259468 KI Annotated Mild CC[C@H](C)[C@H]1C[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)O[C@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)O1 ZINC000255259501 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@]2(OC(=O)c3ccccc3)CCC(=O)O[C@@H]2[C@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H]1OC(C)=O ZINC000255259678 KI Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2C[C@H]3[C@H]4[C@]56C[C@@H](OC(=O)c7ccccc7)C[C@@]4(C)CN3[C@@H]5CC[C@H]1[C@H](OC(C)=O)[C@H]26 ZINC000255259798 KI Annotated Mild C=C/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 ZINC000255259870 KI Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)/C=C/C=C/CCCCC)[C@@H](C)C[C@H]14)O2 ZINC000255259936 KI Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)/C=C/C=C\CCCCC)[C@@H](C)C[C@H]14)O2 ZINC000255259937 KI Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3CO[C@H](O)C3)[C@]12C ZINC000255259957 KI Annotated Mild C=C(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@]13C ZINC000255260044 KI Annotated Mild C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000255260045 KI Annotated Mild C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@](C)(O)CO6)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O ZINC000255260068 KI Annotated Anodyne C[C@H]1[C@@]2(O)[C@H](C=C3[C@@H]4CC[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C[C@@H]2C[C@H](O)[C@H]3C4=C[C@@H]5O[C@]6(CC[C@](C)(O)CO6)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]2(C)C7)O[C@]12CC[C@](C)(O)CO2 ZINC000255260159 KI Annotated Anodyne COC(=O)[C@@]12C(OC(C)=O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C(=O)O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C ZINC000255260403 KI Annotated Mild COC(=O)[C@@]12C(OC(C)=O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]3(C(=O)O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C ZINC000255260404 KI Annotated Mild C=C(C)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=CC[C@@H]([C@H]4CO[C@](O)(C(C)(C)O)[C@H](O)C4)[C@]3(C)CC[C@@H]2[C@@]1(C)[C@H](CC(=O)OC)OC(C)=O ZINC000255260412 KI Annotated Mild C[C@H]1CC[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@H](C)CC[C@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H](C)CC[C@H](C)[C@H](O)[C@H](C)C(=O)O1 ZINC000255260413 KI Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](OC(C)=O)[C@H]1O ZINC000255260504 KI Annotated Anodyne CO[C@H]1O[C@H]2CC[C@]13[C@@H](CC[C@]1(C)[C@@H]3[C@H](O)C[C@@H]3[C@@H](/C(C)=C/[C@H](O)[C@H](O)C(C)(C)O)CC[C@]31C)C2(C)C ZINC000255260562 KI Annotated Anodyne CC(C)(O)[C@@H]1CC[C@H]([C@@H]2[C@@H](O)C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 ZINC000255260661 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@]2(OC(C)=O)[C@@H](OC(=O)CC)[C@@]34O[C@]5(C)O[C@@]3(CC[C@@](C)([C@@H](OC(C)=O)c3ccoc3)[C@H]4CC(=O)OC)[C@]34COC(=O)C[C@H]3[C@@]1(C)C[C@]24O5 ZINC000255260662 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@]5(Cl)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O ZINC000255260832 KI Annotated Mild CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2[C@@H](O)C[C@]24[C@H](O)O[C@]5(C)[C@H]2[C@H](C[C@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C1 ZINC000255260896 KI 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]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255260938 KI 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]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255260939 KI Annotated Anodyne CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]54C)[C@@]34CO[C@@]2(C4)O1 ZINC000255260940 KI 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]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255260941 KI Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23[C@H](O)O[C@@](C)([C@@H](OC(=O)c4cccnc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@H]13 ZINC000255260946 KI Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@@H](C)/C=C\[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000255260993 KI Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@H](C)/C=C\[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000255260994 KI Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2C=CC[C@H](C)C(=O)[C@@H](C)C=C[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000255260995 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(N5CC[C@H](O)[C@@H]5[C@H](C)O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000255261071 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(N5CC[C@@H](O)[C@@H]5[C@H](C)O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000255261072 KI Annotated Anodyne C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1 ZINC000255261107 KI Annotated Anodyne in-vitro CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@@](O)(C(C)(C)O)[C@@H](O)C3)[C@@]21C ZINC000255261175 KI Annotated Mild CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@](O)(C(C)(C)O)[C@H](O)C3)[C@]12C ZINC000255261176 KI Annotated Mild CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)OC[C@]4([C@H](OC(=O)c5ccccc5)C[C@H]5[C@@H]([C@@H]34)C5(C)C)[C@H](OC(C)=O)[C@@H]12 ZINC000255261200 KI Annotated Anodyne CC(=O)O[C@@H]1O[C@@H](C(C)(C)O)CC[C@@H]1[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)[C@H](O)[C@@](C)(O)CC=O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3 ZINC000255261355 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@]3(C)[C@H]4C[C@@H](OC(C)=O)[C@@]5(C)C=C[C@]4(CC[C@@H]23)C5)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255261527 KI Annotated Anodyne CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000255261675 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@H](C)C(=O)CCC(C)C)OC[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000255261741 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)/C=C/c5ccccc5)[C@]5(C)[C@](O)([C@H](C)OC(=O)c6ccccc6)CC[C@]5(O)[C@]4(O)C=C[C@@]3(O)C2)O[C@H](C)[C@H]1O ZINC000255261752 KI Annotated Anodyne CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)[C@@H]1O ZINC000255261782 KI Annotated Mild CCCC[C@@H](C)C(=O)O[C@@H]1[C@H](O)[C@]2(C[C@@H]3C[C@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@@H](O)C(C)=C[C@H](C(=O)O3)[C@@]45O)O2)OC[C@H]1C ZINC000255261813 KI Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255261834 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C ZINC000255261842 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@H](C)[C@@H](C)[C@@H](OC(=O)CCCCC)[C@@H]2[CH][C@@H]3OCO[C@H]3[C@@H](OC)[C@H]2[C@@H]2[C@H](OC)[C@H](OC)[C@@H](OC)[CH][C@@H]12 ZINC000255262069 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@]4(C)[C@](O)([C@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255262085 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H](CO)C[C@@H](O)C(=O)C(C)(C)O)[C@]12C ZINC000255262199 KI Annotated Mild C/C1=C\C=C\C=C\C=C/C=C/C[C@@H]2C[C@H](O)C[C@@]3(C[C@H](O)C[C@H](/C=C/C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](C(C)C)OC1=O)O3)O2 ZINC000255262292 KI Annotated Anodyne C/C1=C\C=C/C=C/C=C/C=C/C[C@@H]2C[C@H](O)C[C@@]3(C[C@H](O)C[C@H](/C=C/C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](C(C)C)OC1=O)O3)O2 ZINC000255262293 KI Annotated Anodyne C/C1=C\C=C\C=C\C=C\C=C/C[C@@H]2C[C@H](O)C[C@@]3(C[C@H](O)C[C@H](/C=C/C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](C(C)C)OC1=O)O3)O2 ZINC000255262294 KI Annotated Anodyne C[C@H](CC(=O)[C@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)CC3=CC[C@]12C ZINC000255262396 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000255262433 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC([C@@H](O)[C@]2(C)C=C3OC(=O)C4=C3[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C4)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]12 ZINC000255262559 KI Annotated Mild CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@H]1O ZINC000255262618 KI Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@H]1O ZINC000255262619 KI Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255262672 KI Annotated Anodyne CCCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@@H](OC)[C@@H](O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](OC(C)=O)[C@@H](C)C[C@@H]3CC=O)[C@@H](OC(C)=O)[C@@H]2N(C)C)C[C@@]1(C)OC(C)=O ZINC000255262845 KI Annotated Mild CC(=O)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@@H]1O ZINC000255263109 KI 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]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@@H]1O ZINC000255263110 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@H](C)O[C@@H]1[C@@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@]4(C)[C@@H]1O[C@H](C)[C@H](O)C[C@H]1OC(C)=O)[nH]3 ZINC000255263127 KI Annotated Bother CC(=O)O[C@H]1C[C@@H](O)[C@H](C)O[C@@H]1[C@@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@]4(C)[C@H]1O[C@@H](C)[C@H](O)C[C@@H]1OC(C)=O)[nH]3 ZINC000255263128 KI Annotated Bother CC(C)=C/C=C/[C@]1(C)OC(=O)[C@]23CC=C4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@]13O ZINC000255263265 KI Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)O[C@@H](OC(C)=O)[C@]4([C@H](OC(=O)c5ccccc5)C[C@H]5[C@@H]([C@@H]34)C5(C)C)[C@H](OC(C)=O)[C@@H]12 ZINC000255263283 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@](C)([C@H]4CCO[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000255263319 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(C)[C@](O)([C@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255263322 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)C(=CC[C@@]5(O)[C@@H]4C[C@H](OC(=O)c4ccc(O)cc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]45O)C3)C[C@H]2OC)O[C@H](C)[C@@H]1O[C@@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1 ZINC000255263356 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255263357 KI Annotated Anodyne CC/C=C/[C@H]1CCC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)[C@@H](O)[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1 ZINC000255263369 KI Annotated Mild COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255263422 KI Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@](C)(CC(=O)O)Cc3ccc4c(c3O)C(=O)c3ccc([C@H]5C[C@H]6O[C@H]7CC(=O)[C@H](C)O[C@H]7O[C@@H]6[C@@H](C)O5)c(O)c3C4=O)O[C@H]2C)CCC1=O ZINC000255263425 KI Annotated Clean CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(N[C@@H]5CC[C@@H](O)O[C@H]5C)c4c3C2=O)NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000255263450 KI Annotated Mild CC[C@H]1[C@@H]2[C@H]3C=C[C@H]3[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)/C(=C(O)\C=C\[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C5=O ZINC000255263660 KI Annotated Mild C[C@H]1C[C@@H](C)[C@](O)(CO)O[C@@H]1[C@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CC[C@@]4(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](CCC(=O)O)[C@H](C)C(=O)O)O4)O3)O2)O1 ZINC000255263806 KI Annotated Anodyne CO[C@@H]1[C@@H](O[C@H]2C[C@@H]3O[C@](O)(C2)[C@@H](C)C(=O)O[C@H](/C=C/C=C/Br)C[C@@H](C)/C=C\C[C@H](O)[C@H]3C)O[C@H](C)[C@@H](OC)[C@@H]1OC ZINC000255263888 KI Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@@H](OC(=O)c7ccc(OC)cc7)[C@@H]5[C@](OC(=O)c5ccc(OC)cc5)(C[C@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000255263957 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4[C@@H](OC(C)=O)[C@H](O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O ZINC000255263988 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4[C@@H](OC(C)=O)[C@H](O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O ZINC000255263989 KI Annotated Anodyne CSC(=O)CC(=O)OC(C)(C)[C@](C)(O)C[C@H]1O[C@@]2([C@@H](O)C[C@H]3[C@@H]4[C@H](CC[C@@]32C)[C@@]2(C)C=CC(=O)C=C2C[C@H]4OC(C)=O)[C@@H]1C ZINC000255264004 KI Annotated Mild CC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C ZINC000255264083 KI Annotated Mild CC(=O)O[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@@]34O[C@H](C[C@@](C)(OC(C)=O)C(C)(C)O)[C@H]4C)[C@@H]12 ZINC000255264131 KI Annotated Mild CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000255264138 KI Annotated Anodyne CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3C[C@@H](O)[C@@]21C ZINC000255264139 KI Annotated Anodyne CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000255264140 KI Annotated Anodyne CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]21C ZINC000255264141 KI Annotated Anodyne CO[C@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000255264142 KI Annotated Anodyne CO[C@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000255264143 KI Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]8[C@H]9CO[C@]8(C)O[C@@]76O9)C5)C[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255264164 KI Annotated Anodyne C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC1=C[C@@H]3O)C(C)C ZINC000255264194 KI Annotated Mild C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255264195 KI Annotated Mild C=C1[C@H]2C(=O)[C@]3(C)[C@@H](CC(=O)OC)C(C)(C)[C@H](OC(=O)c4cccnc4)[C@H](OC(=O)C(C)C)[C@@H]3O[C@@]13[C@H](OC(C)=O)C(=O)O[C@@H](c1ccoc1)[C@]3(C)[C@H]2OC(C)=O ZINC000255264307 KI Annotated Mild C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)[C@H]3[C@@H](c4ccccc4)[C@@H]4C(=O)O[C@H]5C[C@@H]6C[C@H](C[C@H]5N6C)OC(=O)/C=C(\C)C(=O)O[C@H]5C[C@H]6[C@@H](C[C@@H](C5)N6C)OC(=O)[C@]34C)C[C@@H]1N2C ZINC000255264404 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)[C@H]3[C@@H](c4ccccc4)[C@@H]4C(=O)O[C@@H]5C[C@H]6C[C@H](C[C@@H]5N6C)OC(=O)/C=C(\C)C(=O)O[C@H]5C[C@H]6[C@@H](C[C@@H](C5)N6C)OC(=O)[C@@]34C)C[C@@H]1N2C ZINC000255264405 KI Annotated Anodyne C=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC(C)=O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255264454 KI Annotated Mild COCc1ccc(C(=O)OC[C@@]2(CO[C@H]3CC[C@@H](OC)[C@H](C)O3)[C@H]3CC[C@@]4(C)[C@H](C5=C(O)C(=O)O[C@H]5O)C(C)=CC[C@H]4[C@]3(C)[C@@H](O)C[C@H]2OC(C)=O)[nH]1 ZINC000255264505 KI Annotated Anodyne C/C=C1/CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)c1cc(OC)c(C2=CC3=N[C@@]46CC[C@H]7/C(=C\C)CN4CC[C@]6(C3=CC2=O)[C@H]7C(=O)OC)cc15 ZINC000255264595 KI Annotated Mild C=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@@H](O)COC(=O)/C(C)=C/CCCC[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000255265201 KI Annotated Mild C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)O ZINC000255265897 KI Annotated Mild CCO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@H]4C[C@H](OC(C)=O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255266268 KI Annotated Anodyne CCO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@H]4C[C@H](OC(C)=O)[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255266271 KI Annotated Anodyne CCO[C@H]1C[C@@H](C)[C@@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](OC(C)=O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255266785 KI Annotated Anodyne CCO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](OC(C)=O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255266790 KI Annotated Anodyne C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000255268142 KI Annotated Mild CC(=O)O[C@@H]1C[C@H](N2C[C@@H](C(C)C)C2=O)[C@H](O)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]([C@H](C)N(C)C)[C@@]4(C)C[C@@H](OC(=O)CC(C)C)[C@@H]3[C@@]12C ZINC000255269024 KI Annotated Anodyne C#C[C@@H](O)/C=C/[C@H](O)CCC[C@@H](O)[C@H](O)C#C[C@@H](O)C#CCCC[C@H](O)/C=C/CCCCCC(=O)CCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC(=O)O ZINC000255269360 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[P@](=O)(O)O[C@H]2C[C@H]3[C@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]3[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255269420 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[P@](=O)(O)O[C@H]2C[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255269421 KI Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12OC(C)=O ZINC000255269462 KI Annotated Mild C=C(C)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)[C@H](OC)/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 ZINC000255269463 KI Annotated Mild CCCCO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255269479 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CC[C@H]3C(=Nc4ccccc43)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000255269653 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(=O)/C(C)=C/C)[C@@]12C ZINC000255269825 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4oc(cc(=O)c4c3C2=O)NC(=O)[C@H](C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000255270458 KI Annotated Anodyne CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)C[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)C[C@@H](C3)[C@H]1O2 ZINC000255270566 KI Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)[C@H](C)CC)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255270809 KI Annotated Mild CC1=C[C@H]2[C@@H](O)CCC[C@H]2[C@](C)(C(=O)C2=C(O)CNC2=O)[C@@H]1CC[C@@H](C)[C@@H](O)/C(C)=C/C[C@@H](O)/C=C/[C@H](C)[C@@H](O)/C=C/C[C@@H](O)/C=C/C[C@H](O)C[C@H]1CCCN1C(=N)N ZINC000255270850 KI Annotated Mild C=C1[C@@H]2O[C@@]3(C[C@H]1C)O[C@H](CCC3=C)[C@H]1CC=C[C@@H](O1)[C@@H]1CC[C@H](O1)C(=C)[C@@H](O)[C@@H](O)C/C=C\[C@@H]([C@]1(O)OCC[C@H](C)[C@@H]1C)OC(=O)[C@@H]1O[C@H]2[C@H](O)CC1=C ZINC000255270940 KI Annotated Mild C=C1[C@@H]2CC[C@H](O2)[C@H]2C=CC[C@@H](O2)[C@@H]2CCC(=C)[C@]3(C[C@H](C)C(=C)[C@H](O3)[C@@H]3O[C@H](C(=C)C[C@H]3O)C(=O)O[C@H]([C@]3(O)OCC[C@@H](C)[C@H]3C)/C=C\C[C@@H](O)[C@H]1O)O2 ZINC000255270941 KI Annotated Mild C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@]3(C)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]23C(=O)/C=C/C(=O)[C@H]1O ZINC000255271165 KI Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1 ZINC000255271166 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 ZINC000255271167 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)O[C@@H](C)[C@H]1O[C@@H]1C[C@@H](O)[C@H](O)[C@H](C)O1 ZINC000255271168 KI Annotated Anodyne COC(=O)/C(CCC=C(C)C)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1C[C@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@H]3[C@@H](OC(C)=O)[C@H](O)[C@@]12C ZINC000255271264 KI Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2[C@H](OC)CO[C@@H](O[C@@H]3C[C@@H]4CC(=O)[C@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](OC)[C@@H]1OC ZINC000255271314 KI Annotated Anodyne CO[C@H]1[C@@H](OC)[C@H](OC)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC)[C@H](O[C@H]2C[C@H]3CC(=O)[C@]4(O)O[C@@H](C[C@@H]4C)C(C)(C)[C@H](/C=C/C=C/C=C/C(C)C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@H]1OC ZINC000255271315 KI Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@H]1OC(C)=O ZINC000255271454 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@]41C ZINC000255271527 KI Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H]([C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]534)[C@@]12C ZINC000255271559 KI Annotated Anodyne C=C(C)[C@]12O[C@]3(C)O[C@H]1[C@@H](C)[C@@]1(O)[C@@H]([C@H](OC(=O)c4ccccc4)[C@@]4(C)O[C@]5([C@@H](OC(C)=O)[C@@H](C)C[C@@H]15)[C@@H]4OC(=O)c1ccccc1)[C@H]2O3 ZINC000255271561 KI Annotated Mild CC(C)C(=O)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255271649 KI Annotated Anodyne CC[C@@]12C[C@H]3CN4c5ccccc5[C@@]56CCN7C[C@H]8O[C@H]8[C@@](CC)(C[C@H]8CN9c%10ccccc%10[C@@]%10(CCN(C[C@H]%11O[C@H]%111)[C@@H]2%10)[C@]39O[C@@]845)[C@H]76 ZINC000255271685 KI Annotated Anodyne CC[C@@](C)(O)[C@@H](O)C(=O)OC[C@@]1(C)OC(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@H]1C[C@@H](OC(=O)[C@H](O)C(C)C)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)[C@@H](OC(C)=O)C[C@@H]12 ZINC000255271707 KI 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](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C ZINC000255271838 KI 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](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C ZINC000255271839 KI Annotated Anodyne CC1(C)C[C@@H](O)[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@@]34C)[C@H]2C1 ZINC000255271890 KI Annotated Reactive CC1(C)C[C@@H](O)[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@]3(C)CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@]3(C)C(=O)O)[C@H]2C1 ZINC000255271891 KI Annotated Reactive C/C=C(/C)C(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C(C)=C\C)[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@@H]1C ZINC000255271965 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255272155 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255272156 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@H]7CO[C@@]8(C)OC=C(CC[C@@H]65)[C@@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255272157 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255272158 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255272159 KI Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255272160 KI Annotated Anodyne C/C=C1/CN2[C@H]3C[C@@H]1[C@@H]1C=CC(=O)N4c5ccccc5[C@@]3(C[C@@H]2C2=C[C@@H]3[C@@H]5N(C2=O)c2ccccc2[C@@]52CCN5C/C(=C/CO)[C@@H]3C[C@H]52)[C@H]14 ZINC000255272293 KI Annotated Anodyne CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@]1(O[C@H](C[C@H](C)O)[C@H](C)CC1=O)[C@@]2(C)O ZINC000255272298 KI Annotated Anodyne C#C[C@@H](O)/C=C/[C@H](O)CCC[C@@H](O)[C@H](O)C#C[C@@H](O)C#CCCCCC(=O)CCCCC/C=C/[C@@H](O)CCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC(=O)O ZINC000255272462 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)/C=C\C=C\C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000255272773 KI Annotated Mild CC(=O)N[C@@H](CSC1=C2NC(=O)/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000255272774 KI Annotated Mild CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@H](CC(=O)O)OC)O3)O2)O1 ZINC000255272793 KI Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1O[C@@]12OCOC1=CC(=O)[C@H]([C@H]1OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]13)[C@H]2O ZINC000255272858 KI Annotated Mild C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C[C@@H](O)C[C@@H](O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1 ZINC000255272921 KI Annotated Anodyne C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@H]5CC[C@@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)O)C[C@]6(C)[C@@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C ZINC000255273009 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@H](O)C(C)(C)O)O[C@H]3O)[C@@]21C ZINC000255273146 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@@H](O)[C@@H]2O)C[C@H](O)C1(C)C ZINC000255273155 KI Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C ZINC000255273189 KI Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C ZINC000255273190 KI Annotated Anodyne C=C1/C=C(\C)[C@H](C)[C@@H](O)CC(=O)[C@@H](C)CC(=O)C[C@H]2CC[C@H](O2)[C@H](/C=C/C=C(C)C)OC(=O)C[C@@H]2O[C@H](C[C@@H]2C)[C@H](O)[C@@H]1O ZINC000255273217 KI Annotated Mild COc1cc2c(cc1O)[C@H](Cc1ccc(O[C@H]3[C@H]4C[C@H]5[C@@H]6[C@H](CCN5C)[C@H](OC)[C@H](OC)[C@H](OC)[C@@H]6[C@H]4[CH][C@@H](OC)[C@@H]3OC)cc1)N(C)CC2 ZINC000255273229 KI Annotated Anodyne CO[C@H](C)[C@H](C)[C@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1C/C=C/C=C/C[C@@H](O)[C@H]2O[C@@H]2[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1 ZINC000255273408 KI Annotated Anodyne CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)CCC ZINC000255273443 KI Annotated Anodyne CSC(=O)CC(=O)O[C@](C)(C[C@H]1O[C@@]2([C@@H](O)C[C@H]3[C@H]4[C@H](OC(C)=O)CC5=CC(=O)C=C[C@]5(C)[C@@H]4CC[C@@]32C)[C@@H]1C)C(C)(C)O ZINC000255273478 KI Annotated Mild COC(=O)[C@]1(C)[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@]2(C)[C@H]3[C@H](OC(C)=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 ZINC000255273737 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](Br)[C@@]2(C)[C@@H]([C@@H]1C)[C@@H]1[C@@H]3[C@H](OC(C)=O)C[C@@](C)(O[C@@]3(C)CI)[C@H]1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000255274060 KI Annotated Reactive CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3(C)C ZINC000255274067 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@H]([C@H](C)C/C=C\C(C)(C)O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3(C)C ZINC000255274068 KI Annotated Anodyne CO[C@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3(C)C ZINC000255274069 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3(C)C ZINC000255274070 KI Annotated Anodyne COC(C)(C)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC=C3[C@@]2(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)[C@@H](O)O1 ZINC000255274113 KI Annotated Anodyne CO[C@H]1C[C@H](C)O[C@@H](O[C@H]2C[C@@H]([C@@H]3O[C@](C)(O)[C@@H](C)C[C@H]3C)O[C@H]2[C@@]2(C)CC[C@@H]([C@@]3(C)CC[C@]4(C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@H]5O[C@@](O)(CC(=O)O)[C@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)[C@@H]1OC ZINC000255274184 KI Annotated Anodyne C=C(C)[C@]12C[C@H](C)[C@@]34O[C@](/C=C/C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000255274199 KI Annotated Mild C=C(C)[C@]12C[C@H](C)[C@@]34O[C@](/C=C/C=C\CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]14)O2 ZINC000255274200 KI Annotated Mild C=C(C)[C@]12C[C@H](C)[C@@]34O[C@](/C=C/C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]14)O2 ZINC000255274201 KI Annotated Mild C=C(C)[C@]12C[C@H](C)[C@@]34O[C@](/C=C\C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]14)O2 ZINC000255274202 KI Annotated Mild CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C\c4ccccc4)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255274229 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255274230 KI Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@](C)(OC(=O)c5ccccc5)[C@H](OC(=O)C(C)C)[C@@H]4[C@H]2OC(C)=O)[C@@H]3[C@@H]2[C@H]1C[C@]2(C)OC(C)=O ZINC000255274244 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]23C)C1(C)C ZINC000255274340 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]23C)C1(C)C ZINC000255274341 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@@H]6[C@H](C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@]2(C[C@H]6C)OC[C@@]3(C)O[C@@H]23)OC[C@@H](O)[C@@H]1O ZINC000255274393 KI Annotated Anodyne C=C(C)[C@]1(O)[C@H]2O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@]4(C)O[C@]5([C@@H](OC(C)=O)[C@@H](C)C[C@H]5[C@@]1(O3)[C@@H]2C)[C@@H]4OC(=O)c1ccccc1 ZINC000255274486 KI Annotated Mild CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2[C@@]3(C)C=CC(=O)[C@](C)(C(=O)OC)C3=C(O)C(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C ZINC000255274854 KI Annotated Mild CCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C/C/C=C/C(C)=C\[C@H]3O[C@@H](C/C=C/C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C ZINC000255274887 KI Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H](OC(=O)/C(C)=C/C)[C@]12O ZINC000255275570 KI Annotated Mild CO[C@H]1O[C@@H](OC/C(C)=C/CC[C@](C)(O)[C@H]2CC[C@]3(C)[C@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255275813 KI Annotated Anodyne CO[C@@H]1[C@@H]([C@@H](C)[C@H]2O[C@@]3(CC[C@@](C)([C@H]4CC[C@@](C)([C@@H]5O[C@@H]([C@H]6O[C@](C)(O)[C@@H](C)C[C@@H]6C)C[C@@H]5O[C@@H]5CC[C@@H](OC)[C@H](C)O5)O4)O3)C[C@H](O)[C@H]2C)O[C@@](O)(CC(=O)O)[C@H](C)[C@H]1O ZINC000255276005 KI Annotated Anodyne CO[C@@H]1CC[C@@H](O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H]5O[C@](O)(CC(=O)O)[C@@H](C)[C@H](O)[C@H]5OC)O4)O3)O2)O[C@H]1C ZINC000255276009 KI Annotated Anodyne C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](NC(=O)c5ccccc5)CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C ZINC000255276510 KI Annotated Anodyne C=C(C)[C@]12O[C@]3(c4ccccc4)O[C@H]1[C@@H](C)[C@@]1(O)[C@@H]([C@H](OC(C)=O)[C@@]4(C)O[C@]5([C@@H](OC(C)=O)[C@@H](C)C[C@@H]15)[C@@H]4OC(=O)c1ccccc1)[C@H]2O3 ZINC000255277260 KI Annotated Mild CC[C@H](C)CCC(=O)O[C@H]1CCC[C@H](/C=C\C=C/[C@H](O)C[C@H](OP(=O)(O)O)[C@@](O)(/C=C/[C@H]2OC(=O)C=C[C@@H]2CC)CCN)C1 ZINC000255277514 KI Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255277818 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2)C2=C[C@@H]3O[C@H]5[C@H]([C@H](OC(C)=O)O[C@H]5[C@](O)(C(C)=O)C(C)C)[C@@H]3[C@]2(C)CC4)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000255277854 KI Annotated Anodyne CO[C@H]1O[C@@H](OC/C(C)=C/CC[C@](C)(O)[C@H]2CC[C@]3(C)[C@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255278113 KI Annotated Anodyne CCO[C@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[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)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000255278500 KI Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H]4CC[C@]3(C2)[C@@H]1OC(C)=O ZINC000255279087 KI Annotated Mild CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@]56CCN3[C@H]1[C@@H]1C[C@]3([C@H](C)O)C=CCN5CC[C@@]7(c8ccccc8N([C@@H]64)[C@@]17O2)[C@@H]53 ZINC000255280106 KI Annotated Anodyne C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255280257 KI Annotated Reactive CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2C[C@]2(C)[C@H](C)C(C)C)[C@@]2(C)[C@H](OC(C)=O)[C@@H](O)[C@H]3[C@@H]([C@H](O)[C@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@H]12 ZINC000255280358 KI Annotated Anodyne C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@@H]1[C@@H](C(=O)C1=C(O)[C@]3(C)[C@@H]4/C(=C(O)\C=C\C=C\C)C(=O)C(C)=C(O)[C@]4(C)O[C@]3(O)[C@](C)(O)C1=O)[C@@H]2/C=C/C ZINC000255280416 KI Annotated Mild CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3CC4=CC[C@@]56O[C@@H](C)[C@@H]7CCC(=O)[C@]7(C)[C@@H](C[C@@H]5[C@@]4(C)C[C@H]3O)O6)C[C@H]2OC)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](C)O2)[C@@H](C)O1 ZINC000255280417 KI Annotated Anodyne COC(=O)[C@H](CSC1=C2NC(=O)/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)NC(C)=O ZINC000255280463 KI Annotated Mild C=C(C(=O)C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(C)C ZINC000255280471 KI Annotated Mild C/C=C(\C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@H]2[C@H]1OC(C)=O ZINC000255280495 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2C[C@@H](OCC)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C ZINC000255280624 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2C[C@@H](OCC)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C ZINC000255280625 KI Annotated Anodyne C[C@H]1CCCCCC[C@@H](C)C(=O)O[C@H]2/C(=C/Cl)C=C3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@]32O5)[C@@]4(O)[C@@](O)(COC(=O)c2ccccc2)C1 ZINC000255280695 KI Annotated Anodyne C[C@H]1CCCCCC[C@@H](C)C(=O)O[C@H]2/C(=C\Cl)C=C3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@]32O5)[C@@]4(O)[C@@](O)(COC(=O)c2ccccc2)C1 ZINC000255280698 KI Annotated Anodyne CCC(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000255280776 KI Annotated Anodyne CCO[C@@]12C[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@@H]3C[C@H](OC=O)[C@@H]([C@@H]31)[C@](C)([C@H]1C[C@H](C)[C@@H](C)C(=O)O1)O2 ZINC000255281025 KI Annotated Anodyne in-vitro biogenic CCO[C@@](C)(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000255281473 KI Annotated Anodyne C=C(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]5(C)[C@H]4[C@H](OC(C)=O)C[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000255281507 KI Annotated Mild CC(=O)O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)O[C@H](C)C(=O)CCC(C)C)OC[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000255281533 KI Annotated Anodyne C=C1/C=C(\C)[C@H](C)C[C@@H](O)C[C@H](O)[C@@]2(O)O[C@@H](COC(=O)/C(C)=C/CC/C=C/[C@@H]3O[C@H]3C[C@H](C)C1)C[C@@H](C)[C@@H]2O ZINC000255281542 KI Annotated Mild C=C1/C=C(\C)[C@H](C)C[C@H](O)C[C@@H](O)[C@@]2(O)O[C@@H](COC(=O)/C(C)=C/CC/C=C/[C@H]3O[C@@H]3C[C@@H](C)C1)C[C@@H](C)[C@@H]2O ZINC000255281543 KI Annotated Mild C=C1/C=C(\C)[C@H](C)C[C@@H](O)C[C@@H](O)[C@@]2(O)O[C@@H](COC(=O)/C(C)=C/CC/C=C/[C@H]3O[C@H]3C[C@@H](C)C1)C[C@@H](C)[C@@H]2O ZINC000255281544 KI Annotated Mild CC(C)C[C@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000255281726 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2C[C@@H](O)[C@@]3(O)C[C@@H](O)C[C@H](O)[C@]3(C)[C@H]21 ZINC000255281797 KI Annotated Anodyne CC[C@H](O)[C@@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](OC)NC1=O ZINC000255281817 KI Annotated Mild C=C1[C@@H]2CC[C@@]3(O)[C@@]4(C)[C@H](C[C@H](OC(=O)CC(C)C)[C@]3(C2)[C@@H]1OC(C)=O)[C@](C)(C(=O)OC)CC[C@H]4OC(=O)[C@@]1(C)O[C@@H]1C ZINC000255281936 KI Annotated Mild CCO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(=O)/C=C\c5ccccc5)[C@@H](C)C[C@]4(O)C(=O)[C@@]13C)C2(C)C ZINC000255281942 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@@H]6[C@H](C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@@]2(C[C@H]6C)OC[C@]3(C)O[C@@H]32)[C@@H]1O ZINC000255281995 KI Annotated Anodyne CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3[C@H](O)C[C@]12C ZINC000255282628 KI Annotated Mild CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4[C@@H](OC(C)=O)[C@H](O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O ZINC000255282717 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255282911 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255282912 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@](C)(O)[C@H]4O ZINC000255282974 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](OC)[C@H]2O)[C@H](C)O1 ZINC000255283398 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255283404 KI Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 ZINC000255283494 KI Annotated Anodyne C[C@@]12CC[C@@H](OC(=O)CCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)C[C@@]1(O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 ZINC000255283497 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@@H](OC(=O)[C@H](C)NC(=O)C1[C@H](C)[C@H]1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000255284087 KI Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C=O)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]21C ZINC000255284470 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC(C)=O ZINC000255284606 KI Annotated Anodyne CO[C@@H]1C[C@H](COC[C@@H]2[C@@H](C)O[C@@H](COC[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC5=CC[C@@H]6C(=O)[C@](O)(c7ccoc7C)CC[C@@H]6[C@]5(C)C[C@@H]4O)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255284613 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC(=O)[C@@H]3CC[C@@]3(C)[C@@H](O)CC[C@@H]3C3=COC(=O)C3)C2)O[C@H](C)[C@@H]1O ZINC000255284629 KI Annotated Anodyne C=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](OC(C)=O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255284673 KI Annotated Mild C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@H]1C[C@@H]3O)[C@H](C)C(=O)OC ZINC000255284738 KI Annotated Mild CC(C)=CC(=O)C/C(C)=C1\CC[C@@H]2[C@H]3C[C@H](O[C@H]4O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4O)[C@H]4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)C3=CC[C@]12C ZINC000255284873 KI Annotated Mild CC(C)=CC(=O)C/C(C)=C1\CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C ZINC000255284874 KI Annotated Mild C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)C5=CC[C@@H]6C(=CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)CC5=CC[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O ZINC000255284917 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H]2[C@@](C)([C@H](OC(=O)Cc3ccccc3)C[C@H]3C(C)(C)O[C@]4(O)C(=O)CC[C@]234)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000255285148 KI Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)/C(C)=C/[C@H](O)C/C=C(/C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000255285317 KI Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)/C(C)=C\[C@H](O)C/C=C(/C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000255285319 KI Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)/C(C)=C/[C@H](O)C/C=C(\C)CC[C@@H]1C(C)(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@@]1(C)OC(C)=O ZINC000255285322 KI Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)/C(C)=C\[C@H](O)C/C=C(\C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000255285324 KI Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)/C(C)=C/[C@H](O)C/C=C(\C)CC[C@@H]1C(C)(C)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]1(C)OC(C)=O ZINC000255285326 KI Annotated Anodyne CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]4CC[C@@H]([C@@H]5CC[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000255285777 KI Annotated Clean CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN([C@H](c3ccc5c(c3)[C@@]36CCN7CC=C[C@@]8(C[C@]3(C(=O)OC)[C@@](O)(N5)[C@@H]8C)[C@H]76)[C@H]3O[C@H]31)[C@@H]24 ZINC000255286057 KI Annotated Anodyne CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@]34CCN([C@H](c3ccc5c(c3)[C@@]36CCN7CC=C[C@@]8(C[C@@]3(C(=O)OC)[C@@](O)(N5)[C@H]8C)[C@H]76)[C@H]3O[C@H]31)[C@H]42 ZINC000255286062 KI Annotated Anodyne CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN([C@H](c3ccc5c(c3)[C@@]36CCN7CC=C[C@@]8(C[C@@]3(C(=O)OC)[C@@](O)(N5)[C@H]8C)[C@H]76)[C@H]3O[C@H]31)[C@@H]24 ZINC000255286065 KI Annotated Anodyne CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN([C@H](c3ccc5c(c3)[C@@]36CCN7CC=C[C@@]8(C[C@]3(C(=O)OC)[C@@](O)(N5)[C@@H]8C)[C@@H]76)[C@H]3O[C@H]31)[C@@H]24 ZINC000255286070 KI Annotated Anodyne CC[C@]12CN3C[C@@H](C[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)c4[nH]c5ccccc5c4C[C@H]3CC(C)=O)[C@H]1O2 ZINC000255286564 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@]4(C)[C@](O)([C@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255286829 KI Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255286901 KI Annotated Anodyne CCC(=O)O[C@@H]([C@@H](C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@@H]3CC[C@@](C)([C@H]4O[C@H]([C@@H]5O[C@](O)(CO)[C@H](C)C[C@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C ZINC000255287372 KI Annotated Anodyne CCC(=O)O[C@@H]([C@@H](C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)([C@@H]3CC[C@@](C)([C@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C ZINC000255287373 KI Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(CC[C@](C(=O)OC)(C4=CC5=C(C[C@@](C)(C(=O)OC)C6=CC7=C(C)[C@H]8C[C@H]8[C@]7(C)[C@@H](O)C6=O)[C@H]6C[C@H]6[C@]5(C)[C@@H](O)C4=O)[C@H]31)[C@H]1C[C@H]12 ZINC000255287400 KI Annotated Mild CC[C@@]12C[C@H]3C[C@]4(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H]6O[C@H]61)[C@@H]25)[C@]34O ZINC000255287432 KI Annotated Anodyne CC[C@@]12C[C@H]3C[C@]4(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H]6O[C@H]61)[C@@H]25)[C@]34O ZINC000255287433 KI Annotated Anodyne CC[C@@]12C[C@H]3C[C@@]4(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H]6O[C@H]61)[C@@H]25)[C@]34O ZINC000255287434 KI Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23 ZINC000255287436 KI Annotated Anodyne CC1=C[C@H]2[C@@H](O)CCC[C@H]2[C@@](C)(C(=O)C2=C(O)CNC2=O)[C@@H]1/C=C/[C@H](C)[C@@H](O)/C(C)=C/C[C@@H](O)/C=C/[C@@H](C)[C@@H](O)/C=C/C[C@@H](O)/C(C)=C/C[C@H](O)C[C@@H]1CCCN1C(=N)N ZINC000255287488 KI Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255287514 KI Annotated Anodyne CC(=O)O[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@@]34O[C@H](C[C@@](C)(O)C(C)(C)OC(C)=O)[C@H]4C)[C@H]21 ZINC000255287571 KI Annotated Mild COC(=O)[C@H](NC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)O[C@@H]2O)[C@@]1(C)[C@@H](O)C3)[C@H](O)c1ccccc1 ZINC000255287714 KI Annotated Anodyne COC(=O)[C@H](NC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@]1(C)CC[C@@H]([C@@H]2CC[C@H](C(C)(C)O)O[C@H]2O)[C@@]1(C)[C@@H](O)C3)[C@H](O)c1ccccc1 ZINC000255287715 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255288134 KI 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](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CN1CCCCC1 ZINC000255976819 KI 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](CCN2CCCCC2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1 ZINC000255976820 KI 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](CCN2CCCCC2)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CN1CCCCC1 ZINC000255976821 KI 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](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1 ZINC000255976822 KI Annotated Mild COc1ccccc1NC(=O)[C@@H](N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1S(=O)(=O)O)C(C)=O ZINC000255980586 KI Annotated Clean COc1ccccc1NC(=O)[C@H](N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1S(=O)(=O)O)C(C)=O ZINC000255980587 KI Annotated Clean O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C1=NNc1ccc(N=Nc2ccccc2)cc1 ZINC000256090062 KI Annotated Mild CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256094955 KI Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256094963 KI Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256094972 KI Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256094978 KI Annotated Anodyne in-man endogenous CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](OC(C)=O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000256096120 KI Annotated Anodyne in-man endogenous CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](OC(C)=O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000256096124 KI Annotated Anodyne in-man endogenous CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000256096129 KI Annotated Anodyne in-man endogenous CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](OC(C)=O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000256096134 KI Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256278608 KI Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256278624 KI Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256278640 KI Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](OC(C)=O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256278656 KI Annotated Anodyne in-man endogenous CC(C)(C)OC(=O)N1CCC2(C/C=C/COc3ccccc3C(=O)NC[C@H](Cc3ccccc3)NC2=O)CC1 ZINC000257244459 KI Annotated Anodyne CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@@H]1CC[C@@]3(C)[C@](O)(CC[C@@]3(O)[C@@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)[C@H]1C[C@@H]2OC(C)=O ZINC000257390579 KI Annotated Mild CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@@H]1CC[C@@]3(C)[C@](O)(CC[C@@]3(O)[C@@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@H]1C[C@@H]2OC(C)=O ZINC000257390580 KI Annotated Mild CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@@H]1CC[C@@]3(C)[C@](O)(CC[C@@]3(O)[C@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@H]1C[C@@H]2OC(C)=O ZINC000257390581 KI Annotated Mild CCCCO[C@]12CC=CC(=O)[C@]1(C)[C@@H]1CC[C@@]3(C)[C@](O)(CC[C@@]3(O)[C@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)[C@H]1C[C@@H]2OC(C)=O ZINC000257390582 KI Annotated Mild CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]23C=C[C@@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]12C)OO3 ZINC000257396382 KI Annotated Reactive CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]23C=C[C@@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]12C)OO3 ZINC000257396383 KI Annotated Reactive CC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]23C=C[C@@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]12C)OO3 ZINC000257396384 KI Annotated Reactive CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]23C=C[C@@]2(C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]12C)OO3 ZINC000257396385 KI Annotated Reactive C[C@@H]1O[C@H]2/C=C\C[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B@@-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](/C=C\C[C@@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@@H]4C ZINC000257397684 KI Annotated Anodyne C[C@@H]1O[C@H]2/C=C\C[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B@@-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](/C=C\C[C@@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@H]4C ZINC000257397685 KI Annotated Anodyne C[C@@H]1O[C@H]2/C=C\C[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](/C=C\C[C@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@H]4C ZINC000257397686 KI Annotated Anodyne C[C@@H]1O[C@H]2/C=C\C[C@H](O)C(C)(C)[C@H]3CC[C@H](C)[C@@]4(O3)O[B@@-]35O[C@@H]4C(=O)O[C@@H]4C[C@H](/C=C\C[C@H](O)C(C)(C)[C@@H]6CC[C@H](C)[C@](O6)(O3)[C@@H](O5)C(=O)O[C@H]1C2)O[C@@H]4C ZINC000257397687 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257441445 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257441446 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257441447 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257441448 KI Annotated Anodyne C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@@H]8[C@]9(CC[N@+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@@H]54)[C@H]69 ZINC000257444837 KI Annotated Bother in-vitro CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000257461489 KI Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000257461490 KI Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000257461491 KI Annotated Anodyne C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3C=C[C@]45OC[C@@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C ZINC000257464015 KI Annotated Anodyne C[C@@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3C=C[C@]45OC[C@@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C ZINC000257464016 KI Annotated Anodyne C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3C=C[C@]45OC[C@@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C ZINC000257464017 KI Annotated Anodyne C[C@@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3C=C[C@]45OC[C@@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C ZINC000257464018 KI Annotated Anodyne CCC1=CN(C=O)CCc2c([nH]c3ccccc23)[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)CC(=O)C1 ZINC000257464728 KI Annotated Anodyne CCC1=CN(C=O)CCc2c([nH]c3ccccc23)[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@@H]2[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)CC(=O)C1 ZINC000257464729 KI Annotated Anodyne CCC1=CN(C=O)CCc2c([nH]c3ccccc23)[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)CC(=O)C1 ZINC000257464730 KI Annotated Anodyne CCC1=CN(C=O)CCc2c([nH]c3ccccc23)[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)CC(=O)C1 ZINC000257464731 KI Annotated Anodyne C=C(C)[C@]12O[C@@]3(CCCCCCCCC)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000257479923 KI Annotated Mild C=C(C)[C@]12O[C@@]3(CCCCCCCCC)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000257479924 KI Annotated Mild C=C(C)[C@]12O[C@@]3(CCCCCCCCC)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000257479925 KI Annotated Mild C=C(C)[C@]12O[C@@]3(CCCCCCCCC)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000257479926 KI Annotated Mild CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C\C(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3 ZINC000257483440 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000257505205 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000257505206 KI Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000257508879 KI Annotated Anodyne CC(C)=CC/C=C(\C)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000257508880 KI Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000257508881 KI Annotated Anodyne CC(C)=CC/C=C(\C)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000257508882 KI Annotated Anodyne CC(C)=C[C@@H](O)C[C@H](C)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]12C ZINC000257514456 KI Annotated Anodyne CC(C)=C[C@H](O)C[C@H](C)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]12C ZINC000257514457 KI Annotated Anodyne CC(C)=C[C@@H](O)C[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]12C ZINC000257514458 KI Annotated Anodyne CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]12C ZINC000257514459 KI Annotated Anodyne C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]21C ZINC000257525549 KI Annotated Mild in-vitro C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]21C ZINC000257525550 KI Annotated Mild in-vitro C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]21C ZINC000257525551 KI Annotated Mild in-vitro C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@]21C ZINC000257525552 KI Annotated Mild in-vitro CC(=O)O[C@H]1C[C@H](O)[C@@H](C)O[C@H]1[C@@]1(C)C(=O)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)C(=O)[C@@]4(C)[C@H]1O[C@@H](C)[C@@H](O)C[C@H]1OC(C)=O)cc3C ZINC000257534453 KI Annotated Bother CC(=O)O[C@@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@@]1(C)C(=O)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)C(=O)[C@@]4(C)[C@H]1O[C@@H](C)[C@@H](O)C[C@H]1OC(C)=O)cc3C ZINC000257534454 KI Annotated Bother CC(=O)O[C@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@@]1(C)C(=O)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)C(=O)[C@@]4(C)[C@H]1O[C@@H](C)[C@@H](O)C[C@H]1OC(C)=O)cc3C ZINC000257534455 KI Annotated Bother CC(=O)O[C@@H]1C[C@H](O)[C@@H](C)O[C@H]1[C@@]1(C)C(=O)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)C(=O)[C@@]4(C)[C@H]1O[C@@H](C)[C@@H](O)C[C@H]1OC(C)=O)cc3C ZINC000257534456 KI Annotated Bother C=C(C)[C@]12C[C@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)[C@H](OC(=O)c3ccccc3)[C@H](C)[C@H]([C@H](C)CCCCCC[C@@H]5O)[C@H]14)O2 ZINC000257545608 KI Annotated Mild C=C(C)[C@]12C[C@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@@]1(O)[C@@H]4[C@@H]([C@H](C)CCCCCC[C@@H]5O)[C@@H](C)[C@H]1OC(=O)c1ccccc1)O2 ZINC000257545609 KI Annotated Mild C=C(C)[C@]12C[C@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)[C@H](OC(=O)c3ccccc3)[C@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000257545610 KI Annotated Mild C=C(C)[C@]12C[C@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@@]1(O)[C@@H]4[C@@H]([C@H](C)CCCCCC[C@H]5O)[C@@H](C)[C@H]1OC(=O)c1ccccc1)O2 ZINC000257545611 KI Annotated Mild CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000257558401 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000257558402 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000257558403 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000257558404 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@@]1(CC[C@@]1(C)[C@@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@]41C)[C@@H]2CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3(C)C ZINC000257575074 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@@]1(CC[C@@]1(C)[C@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@]41C)[C@@H]2CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3(C)C ZINC000257575075 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@@]1(CC[C@@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@]41C)[C@@H]2CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3(C)C ZINC000257575076 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@@]1(CC[C@@]1(C)[C@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@]41C)[C@@H]2CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3(C)C ZINC000257575077 KI Annotated Anodyne CO[C@@H]1[C@H]([C@@H](C)[C@@H]2O[C@@]3(CC[C@@](C)([C@H]4CC[C@@](C)([C@H]5O[C@@H]([C@@H]6O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@H]5O[C@H]5O[C@@H](C)C[C@@H](OC)[C@H]5OC)O4)O3)C[C@H](O)[C@@H]2C)O[C@](O)(CC(=O)O)[C@H](C)[C@@H]1OC ZINC000257577172 KI Annotated Anodyne CO[C@@H]1[C@H]([C@@H](C)[C@@H]2O[C@@]3(CC[C@@](C)([C@H]4CC[C@@](C)([C@H]5O[C@@H]([C@@H]6O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@H]5O[C@H]5O[C@@H](C)C[C@@H](OC)[C@@H]5OC)O4)O3)C[C@H](O)[C@@H]2C)O[C@](O)(CC(=O)O)[C@H](C)[C@@H]1OC ZINC000257577980 KI Annotated Anodyne CO[C@H]1[C@H](OC)C[C@H](C)O[C@@H]1O[C@@H]1C[C@H]([C@@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)O[C@@H]1[C@]1(C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@@H]4O[C@](O)(CC(=O)O)[C@H](C)[C@H](OC)[C@H]4OC)O3)O2)O1 ZINC000257577981 KI Annotated Anodyne CO[C@@H]1[C@@H](OC)[C@H]([C@@H](C)[C@@H]2O[C@@]3(CC[C@@](C)([C@H]4CC[C@@](C)([C@H]5O[C@@H]([C@@H]6O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@H]5O[C@H]5O[C@@H](C)C[C@@H](OC)[C@H]5OC)O4)O3)C[C@H](O)[C@@H]2C)O[C@](O)(CC(=O)O)[C@@H]1C ZINC000257577982 KI Annotated Anodyne CC(=O)O[C@H]1C=C([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@]12O ZINC000257713550 KI Annotated Mild CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@]12O ZINC000257713555 KI Annotated Mild CC(=O)O[C@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@]12O ZINC000257713559 KI Annotated Mild CC(=O)O[C@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@]12O ZINC000257713563 KI Annotated Mild C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=CC[C@@H]5[C@@H](C)[C@](O)([C@H](O)CC(C)(C)O)OC[C@]45C(=O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O ZINC000257996457 KI Annotated Anodyne C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=CC[C@@H]5[C@@H](C)[C@@](O)([C@H](O)CC(C)(C)O)OC[C@]45C(=O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O ZINC000257996490 KI Annotated Anodyne COC(=O)[C@@H](Cc1ccccc1)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1 ZINC000026000330 KI Annotated Anodyne COC(=O)[C@@H](Cc1ccccc1)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1 ZINC000026000337 KI Annotated Anodyne O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O ZINC000026010662 KI Annotated Anodyne COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C ZINC000026014025 KI Annotated Anodyne COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C ZINC000026014032 KI Annotated Anodyne O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2 ZINC000026014192 KI Annotated Anodyne O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2 ZINC000026014199 KI Annotated Anodyne CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCCC3)c1Cl)C2=O ZINC000026028014 KI Annotated Anodyne O=C1NC(=O)[C@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccn2)S1 ZINC000026028136 KI Annotated Mild O=C1NC(=O)[C@@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccn2)S1 ZINC000026028145 KI Annotated Mild CCCCCC[P@](=O)(O)COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccc(O)c3c2CCC(=O)N3)cc1 ZINC000026144072 KI Annotated Anodyne COc1ccc2nc(NCCCN3CCN(CCCNc4nc5ccc(OC)nc5n5cccc45)CC3)c3cccn3c2n1 ZINC000026145906 KI Annotated Anodyne CC(=O)OC[C@@H]1CCCN1C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000026146979 KI Annotated Mild COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@H]7C[C@@]78C6=CC(=O)c6ccccc68)cc54)[nH]c13)CCN2C(N)=O ZINC000026149243 KI Annotated Mild O=C(N[C@H](Cc1ccccc1)[C@@H](O)CN1C/C=C\CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026150823 KI Annotated Anodyne O=C(N[C@H](Cc1ccccc1)[C@H](O)CN1C/C=C\CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026150829 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN1C/C=C\CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026150843 KI Annotated Anodyne O=C(N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCCCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026153846 KI Annotated Anodyne O=C(N[C@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026153853 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCCCCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026153859 KI Annotated Anodyne COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(Cl)c2c1 ZINC000026158511 KI Annotated Anodyne COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H]4OC(=S)O[C@H]43)c(Cl)c2c1 ZINC000026160202 KI Annotated Anodyne COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](O[C@@H](O)CC(=O)c4ccccc4)[C@H]4OC(=S)O[C@H]43)c(Cl)c2c1 ZINC000026164605 KI Annotated Anodyne COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](O[C@H](O)CC(=O)c4ccccc4)[C@H]4OC(=S)O[C@H]43)c(Cl)c2c1 ZINC000026164615 KI Annotated Anodyne N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1)N1CCCCC1 ZINC000026173857 KI Annotated Anodyne CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[nH]2)c2ccccc12 ZINC000026174995 KI Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCCCC2)cc1 ZINC000026176130 KI Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCCCC2)cc1 ZINC000026176137 KI Annotated Anodyne Nc1ncnc2nc(-c3ccc(N4CCC5(CC4)OCCO5)nc3)cc(-c3cccc(Br)c3)c12 ZINC000026179426 KI Annotated Anodyne N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1)N1CCCC1 ZINC000026179607 KI Annotated Anodyne CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000026181121 KI Annotated Mild Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCCC(=O)O)ccc3n(C)c12 ZINC000026269681 KI Annotated Bother Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CC(C)(C)CC(=O)O)ccc3n(C)c12 ZINC000026269696 KI Annotated Bother Nc1ccc2nc(SCN3C(=O)[C@@H](Cc4ccccc4)N(Cc4ccccc4)S3(=O)=O)sc2c1 ZINC000026277243 KI Annotated Anodyne Nc1ccc2nc(SCN3C(=O)[C@H](Cc4ccccc4)N(Cc4ccccc4)S3(=O)=O)sc2c1 ZINC000026277249 KI Annotated Anodyne Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)ccc3n(C)c12 ZINC000026278325 KI Annotated Bother Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccc3n(C)c12 ZINC000026278331 KI Annotated Bother Cc1c(OC(=O)CCCCC(=O)O)ccc2c1c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C ZINC000026287761 KI Annotated Bother COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1 ZINC000026289674 KI Annotated Anodyne CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1 ZINC000026292934 KI Annotated Bother CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1 ZINC000026292939 KI Annotated Bother CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1 ZINC000026292943 KI Annotated Bother CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1 ZINC000026292948 KI Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=Cc4cc(-c5csnc5C)no4)CC3)c(F)c2)C(=O)O1 ZINC000026295463 KI Annotated Anodyne COc1cc(-c2c(C(N)=O)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC ZINC000026375652 KI Annotated Clean Cc1nc2c(Oc3cc(C(=N)N)ccc3O)nc(Oc3cccc(C(=O)N(C)C)c3)nc2n1Cc1ccccc1 ZINC000026376265 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CN)c(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000026376531 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CN)c(=O)oc3c2[C@@H](OC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000026376533 KI Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc(Cl)cc(Cl)c3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026377822 KI Annotated Anodyne N[P@@](=O)(OCc1cc(Br)c([N+](=O)[O-])s1)N(CCBr)CCBr ZINC000026380835 KI Annotated Reactive COC(=O)Nc1nc2cc([C@H]3C(C(=O)OC)=C(C)N=C(C)/C3=C(/O)OC)ccc2n1Cc1ccccc1 ZINC000026381411 KI Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4ccccc4c3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026385230 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000026387119 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000026387123 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)[C@@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000026387128 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)[C@@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000026387133 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CO)c(=O)oc3c2[C@@H](OC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000026387315 KI Annotated Anodyne COc1cc2c(cc1OC)C(c1ccnc(-n3ccc4c(OCc5cccnc5)cccc4c3=O)c1)=N[C@H](CO)C2 ZINC000026388865 KI Annotated Anodyne O=C(NCCCCNCCCNC(=O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O ZINC000026394732 KI Annotated Anodyne COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1-c1ccc(N)cc1 ZINC000026399344 KI Annotated Clean O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl ZINC000026404743 KI Annotated Anodyne O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)cccc1Cl ZINC000026469718 KI Annotated Anodyne CC(=O)NCc1cccc(-c2ccc(S(=O)(=O)NCCNC(=O)C(=O)[C@H](Cc3ccccc3)NC(=O)c3c(Cl)cccc3Cl)s2)c1 ZINC000026469762 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000026485156 KI Annotated Anodyne COCCOC(=O)[C@@H]1C[C@@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@H]1c1ccco1 ZINC000261070947 KI Annotated Anodyne COc1nc(O)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000261075218 KI Annotated Anodyne COc1nc(O)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000261075221 KI Annotated Anodyne COc1ncccc1-n1nc2c(c1C)[C@@H](c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O ZINC000261081061 KI Annotated Anodyne COc1ncccc1-n1nc2c(c1C)[C@H](c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O ZINC000261081066 KI Annotated Anodyne COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@@H]2c1ccc(F)cc1F ZINC000261081871 KI Annotated Anodyne COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@H]2c1ccc(F)cc1F ZINC000261081873 KI Annotated Anodyne Cc1nc(N2CCCCC2)nc(Sc2nnc3n2Nc2c(C)nc(N4CCCCC4)nc2S3)c1C ZINC000261082497 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O ZINC000261084233 KI Annotated Anodyne COc1cc(OC)c2c(=O)c3cc([N+](=O)[O-])ccc3oc2c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000261085934 KI Annotated Bother COc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccc5nn(C)cc5c4)c3cn2)C1 ZINC000261087802 KI Annotated Anodyne CCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCN(C)CC4)c23)C[C@@H]1c1ccccc1 ZINC000261089822 KI Annotated Anodyne CC(C)n1c(-c2cnc(O)nc2O)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000261094276 KI Annotated Anodyne C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ncc(OC[C@H]4CC4(F)F)cn3)C2)cc1 ZINC000261095415 KI Annotated Anodyne C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ncc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 ZINC000261095416 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1OCCS(C)(=O)=O ZINC000261098395 KI Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3CCC[C@@H]3C(=O)N(C)C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261099405 KI Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3CCC[C@H]3C(=O)N(C)C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261099407 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cnc4OCCO)c32)CC1 ZINC000261102421 KI Annotated Anodyne O=C(O)CCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000261103295 KI Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3[C@H](C)CN(C(=O)C4COC4)C[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261103711 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4C[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261104001 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4C[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261104002 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4C[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261104003 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4C[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261104004 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(C#N)nn1 ZINC000261104596 KI Annotated Mild COC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@H]1N ZINC000261109238 KI Annotated Anodyne CC[C@@H]1CN(C)C(=O)CN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261111389 KI Annotated Anodyne CC[C@H]1CN(C)C(=O)CN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261111390 KI Annotated Anodyne COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCN[C@@H]3CC[C@@H](O)CC3)c2c1)C(=O)NC4=O ZINC000261111489 KI Annotated Bother COC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC)cc3F)n2)C[C@H]1N ZINC000261112774 KI Annotated Anodyne CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(N(C)CC(F)F)n4)C3)cc2)s1 ZINC000261114374 KI Annotated Anodyne CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(N(C)CC(F)F)n4)C3)cc2)s1 ZINC000261114375 KI Annotated Anodyne Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CCCC(F)(F)F)CC1 ZINC000261116198 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O ZINC000261116432 KI Annotated Anodyne Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1 ZINC000261116494 KI Annotated Anodyne CO[C@H]1COC[C@@H]1N(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261117775 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000261119689 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000261119691 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000261119692 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000261119694 KI Annotated Anodyne COCC(=O)N1C[C@@H](C)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@@H]2CC[C@@H](C)CC2)[C@H](C)C1 ZINC000261126902 KI Annotated Anodyne Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](S(C)(=O)=O)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261126964 KI Annotated Anodyne COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](OCCS(C)(=O)=O)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261131654 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000261132258 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000261132270 KI Annotated Bother C[C@H]1CC[C@H](Cn2c(N3CCC34COC4)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261132778 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1n1ccnn1 ZINC000261133909 KI Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC(C)C)cc3F)n2)C[C@H]1N ZINC000261134957 KI Annotated Anodyne C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1 ZINC000261137793 KI Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H](N)[C@@H]1OCCS(C)(=O)=O ZINC000261138181 KI Annotated Anodyne CC(C)(/C=C(/C#N)C(=O)N1CC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1 ZINC000261139928 KI Annotated Reactive CC(C)(/C=C(/C#N)C(=O)N1CC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1 ZINC000261139929 KI Annotated Reactive COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](OCCS(C)(=O)=O)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261139947 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)[C@H](O)C[C@@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000261140563 KI Annotated Anodyne Cc1nn(C[C@H](O)C(F)(F)F)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O ZINC000261141648 KI Annotated Anodyne Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1C[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000261142790 KI Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3ccc(Cl)cc3)c3cccc(O)c3)CC2)cc1 ZINC000261143994 KI Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3[C@H](C)CN(S(C)(=O)=O)C[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261146232 KI Annotated Anodyne CCNC(=O)[C@H]1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261147423 KI Annotated Anodyne CCNC(=O)[C@@H]1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261147424 KI Annotated Anodyne Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(N)=O)cc1 ZINC000261149015 KI Annotated Anodyne N#CCOc1ccccc1-c1nccc2cc(S(=O)(=O)N(OC(=O)C(F)(F)F)c3nccs3)ccc12 ZINC000261149900 KI Annotated Mild C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1 ZINC000261150058 KI Annotated Anodyne COCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(CC4CC(F)(F)C4)c23)C[C@@H]1C ZINC000261150479 KI Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c([C@H](C)CS(C)(=O)=O)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261151011 KI Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c([C@@H](C)CS(C)(=O)=O)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261151012 KI Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@H]1N ZINC000261151014 KI Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3C[C@H](O)C[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261158770 KI Annotated Anodyne COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](NC(=O)OC)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261160597 KI Annotated Anodyne CCO[C@@H](CO)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261164908 KI Annotated Anodyne CCO[C@H](CO)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261165239 KI Annotated Anodyne O=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(CCCCCCOc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)nn1 ZINC000261166399 KI Annotated Clean C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCOC[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261167817 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4CCOC[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261167818 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCOC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261167819 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4CCOC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261167820 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1[C@H]3C[C@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000261170039 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1[C@H]3C[C@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000261170041 KI Annotated Anodyne COc1cc(OC)c2c(=O)c3ccc(C)cc3oc2c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000261170660 KI Annotated Bother C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@@+]4(C)CCCC[C@@H]4CCO)ccc2-3)CCCC[C@@H]1CCO ZINC000261171279 KI Annotated Bother C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@@+]4(C)CCCC[C@H]4CCO)ccc2-3)CCCC[C@H]1CCO ZINC000261171284 KI Annotated Bother C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@@+]4(C)CCCC[C@H]4CCO)ccc2-3)CCCC[C@@H]1CCO ZINC000261171289 KI Annotated Bother C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@@+]4(C)CCCC[C@@H]4CCO)ccc2-3)CCCC[C@H]1CCO ZINC000261171294 KI Annotated Bother CCOC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c4nnc(C)n4c2)[C@@H]3c2ccc(Cl)cc2)C1 ZINC000261172594 KI Annotated Anodyne CCOC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c4nnc(C)n4c2)[C@H]3c2ccc(Cl)cc2)C1 ZINC000261172598 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1[C@H]3CC[C@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000261172639 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1[C@H]3CC[C@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000261172640 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3CC[C@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000261172641 KI Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1[C@H]3CC[C@H]1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000261172642 KI Annotated Anodyne CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N[C@@H]3CC[C@@H](O)CC3)c(Cl)c2)n1 ZINC000261173140 KI Annotated Anodyne COC(=O)c1cc(NC(=O)C(C)(C)Cc2ccc(C(=O)Oc3ccc(C(=N)N)cc3F)s2)cc(C(=O)OC)c1 ZINC000261173552 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000261174792 KI Annotated Mild CC(=O)N1CCN(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@@H]2CC[C@@H](C)CC2)[C@H](C)C1 ZINC000261174959 KI Annotated Anodyne COC(=O)Nc1ccc2c(c1)NC(=O)C/C=C/C[C@H](NC(=O)c1ccc3c(c1)CCC[C@@H]3N)c1nc-2c[nH]1 ZINC000261175366 KI Annotated Anodyne COC(=O)Nc1ccc2c(c1)NC(=O)C/C=C/C[C@H](NC(=O)c1ccc3c(c1)CCC[C@H]3N)c1nc-2c[nH]1 ZINC000261175368 KI Annotated Anodyne COc1cc(OC)c2c(=O)c3ccc(C)cc3oc2c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 ZINC000261175752 KI Annotated Bother O=C(NCc1cccnc1)[C@@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CC1 ZINC000261176666 KI Annotated Anodyne CC(C)Oc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](n4ccnn4)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261177522 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3[C@H]4CC[C@H]3[C@H](O)C4)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261179208 KI Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3[C@H]4CC[C@H]3[C@@H](O)C4)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261179211 KI Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCc2ccc(C(=O)O)cc2C1 ZINC000261179714 KI Annotated Anodyne CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)nc1N[C@@H]1CC[C@@H](O)CC1 ZINC000261180517 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CSCN3[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000261182322 KI Annotated Bother COc1ccc([C@@H]2[C@@H]3CSCN3[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000261182324 KI Annotated Bother COc1ccc([C@@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000261182325 KI Annotated Bother N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)n1 ZINC000261182442 KI Annotated Mild COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](n4ccnn4)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261183713 KI Annotated Anodyne COCCN(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@@H]1CC[C@@H](C)CC1 ZINC000261184013 KI Annotated Anodyne CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN([C@@H]1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2 ZINC000261187911 KI Annotated Anodyne CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN([C@H]1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2 ZINC000261187913 KI Annotated Anodyne COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](S(C)(=O)=O)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261188630 KI Annotated Anodyne COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](S(C)(=O)=O)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261188635 KI Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](C(=O)O)C1CCCCC1 ZINC000261188636 KI Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](C(=O)O)C1CCCCC1 ZINC000261188637 KI Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@H]1N ZINC000261189347 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000261189648 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000261189649 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@@H]2[C@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000261189651 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@@H]2[C@@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000261189652 KI Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6C[C@H]7CCN(C)[C@H]7C6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261190477 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6C[C@@H]7[C@H](CCN7C)C6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261190482 KI Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6C[C@@H]7CCN(C)[C@H]7C6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261190486 KI Annotated Mild CC(=O)CCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000261190749 KI Annotated Anodyne CC(C)n1cc(C(=O)c2cnc(O)c(NC(=O)COc3ccccc3OC(F)(F)F)c2)c2cncnc21 ZINC000261191715 KI Annotated Anodyne CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@@H]1[C@@H]3C=C4C5=[N+](CC[C@@H]4O[C@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000261192090 KI Annotated Clean CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@@H]1[C@@H]3C=C4C5=[N+](CC[C@H]4O[C@@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000261192092 KI Annotated Clean CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@@H]1[C@@H]3C=C4C5=[N+](CC[C@H]4O[C@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000261192093 KI Annotated Clean Cc1nc(N2CCCC2)nc(Sc2nnc(Sc3nc(N4CCCC4)nc(C)c3Br)n2N)c1Br ZINC000261192748 KI Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C ZINC000261494609 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(N=C(O)/C(C)=C\C=C/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000261494620 KI Annotated Mild C[C@H]1O[C@@H]2/C=C/C[C@@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@]4(O3)O[B-]35O[C@@H](C(=O)O[C@H]1C2)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)C/C=C/[C@@H]1C[C@H](OC(=O)[C@@H]4O3)[C@@H](C)O1)O5 ZINC000261500471 KI Annotated Anodyne CC(/C=C/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1)C(C)C ZINC000261501466 KI Annotated Mild CC(/C=C/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1)C(C)C ZINC000261501467 KI Annotated Mild CC(/C=C/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1)C(C)C ZINC000261501468 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000261502232 KI Annotated Mild in-man CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000261502233 KI Annotated Mild in-man C[C@@H](CC[C@@H](O)[C@H](O)[C@@H](O)CO[C@@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C ZINC000261515793 KI Annotated Anodyne C[C@@H](CC[C@@H](O)[C@H](O)[C@@H](O)CO[C@@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C ZINC000261515794 KI Annotated Anodyne C[C@@H](CC[C@@H](O)[C@H](O)[C@@H](O)CO[C@@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000261515795 KI Annotated Anodyne C[C@@H](CC[C@@H](O)[C@H](O)[C@@H](O)CO[C@@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000261515796 KI Annotated Anodyne C[C@H](CC(=O)C[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O ZINC000261517418 KI Annotated Mild CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O ZINC000261519279 KI Annotated Bother CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O ZINC000261519280 KI Annotated Bother CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O ZINC000261519281 KI Annotated Bother CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O ZINC000261519282 KI Annotated Bother COc1ccc([C@@H]2OCCN[C@@H]3[C@@H]2C(=O)N(Cc2ccc(OC)cc2OC)[C@H]3Cc2ccccc2)cc1 ZINC000263590783 KI Annotated Anodyne COc1ccc([C@@H]2OCCN[C@H]3[C@H](Cc4ccccc4)N(Cc4ccc(OC)cc4OC)C(=O)[C@@H]23)cc1 ZINC000263590784 KI Annotated Anodyne COc1ccc([C@@H]2OCCN[C@@H]3[C@H]2C(=O)N(Cc2ccc(OC)cc2OC)[C@@H]3Cc2ccccc2)cc1 ZINC000263590785 KI Annotated Anodyne COc1ccc([C@@H]2OCCN[C@@H]3[C@@H]2C(=O)N(Cc2ccc(OC)cc2OC)[C@@H]3Cc2ccccc2)cc1 ZINC000263590786 KI Annotated Anodyne CN1C[C@]2(C=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N(C(=O)OCc2ccccc2)C1=NC(=O)c1ccccc1 ZINC000263590807 KI Annotated Mild CN1C[C@]2(C=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N(C(=O)OCc2ccccc2)C1=NC(=O)c1ccccc1 ZINC000263590808 KI Annotated Mild COC(=O)c1c(NC(=O)[C@@H]2S/C(=N/CC(C)C)C(C(=O)N[C@@H]3CCCC[C@@H]3C)=C2N)sc2c1CCC2 ZINC000263591088 KI Annotated Mild COC(=O)c1c(NC(=O)[C@@H]2S/C(=N/CC(C)C)C(C(=O)N[C@@H]3CCCC[C@H]3C)=C2N)sc2c1CCC2 ZINC000263591089 KI Annotated Mild NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1 ZINC000263591724 KI Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1 ZINC000263591725 KI Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1 ZINC000263591726 KI Annotated Bother C=CC1=C(C)[C@@H](Cc2[nH]c(/C=C3\N=C(/C=C4\NC(=O)[C@H](C)\C4=C/C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000263614206 KI Annotated Anodyne CC(=O)N[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[P@@](=O)(O)OCC[C@H](C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)[C@@H]2NC(C)=O)[C@@H]1NC(C)=O ZINC000263614310 KI Annotated Anodyne CC(=O)N[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[P@@](=O)(O)OCC[C@@H](C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)[C@@H]2NC(C)=O)[C@@H]1NC(C)=O ZINC000263614311 KI Annotated Anodyne O=S(=O)(O)c1ccc(/N=c2/cc3n(-c4ccccc4)c4ccccc4nc-3c3ccc(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1 ZINC000263614748 KI Annotated Bother COc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc2NCC(=O)O)c1 ZINC000263614782 KI Annotated Clean CCOc1c(C)c(O)c2c(O)c3c(CNN4CCN(C)CC4)cc2c1[C@H](O)O/C=C/[C@H](OC)[C@@H](C)[C@@H](O[C@@H](C)O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OP(=O)(O)O)[C@H](C)/C=C/C[C@H](C)C(=O)N3 ZINC000263620262 KI Annotated Anodyne COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc([C@H]2C=S=CC2)cc1)C(C)(C)C ZINC000263620300 KI Annotated Reactive CC1=C2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)[C@](C)(/C=C/C(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O ZINC000263620392 KI Annotated Anodyne CC1=C2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)[C@](C)(/C=C\C(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O ZINC000263620393 KI Annotated Anodyne CC1=C2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(=O)O)[C@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)[C@](C)(/C=C\C(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O ZINC000263620394 KI Annotated Anodyne CC1=C2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(=O)O)[C@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)[C@](C)(/C=C/C(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O ZINC000263620395 KI Annotated Anodyne C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1 ZINC000263620574 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000263620616 KI Annotated Mild COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C ZINC000263620796 KI Annotated Reactive COC(=O)c1c(Cc2ccc(C(=O)N[C@@H]3[C@H]4C[C@H]5C[C@@H]3C[C@@](N)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1 ZINC000263620863 KI Annotated Anodyne in-vitro COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3[C@H]4C[C@H]5C[C@@H]3C[C@@](N)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1 ZINC000263620864 KI Annotated Anodyne in-vitro C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)[C@H](C(=O)C3=C(O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12 ZINC000263620947 KI Annotated Mild CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@H]5C[C@H]6C[C@@H]4C[C@@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000263621016 KI Annotated Anodyne in-vitro CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4[C@H]5C[C@H]6C[C@@H]4C[C@@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000263621017 KI Annotated Anodyne in-vitro CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(Br)s2)C1 ZINC000263621257 KI Annotated Anodyne C=C(C)[C@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@H](O)[C@]3(O)C(=O)C(C)=C[C@@H]3[C@]1(OCCCCCCCCC)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000263636935 KI Annotated Mild C=C(C)[C@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@H](O)[C@]3(O)C(=O)C(C)=C[C@@H]3[C@]1(OCCCCCCCCC)[C@@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000263636936 KI Annotated Mild C=C(C)[C@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@H](O)[C@]3(O)C(=O)C(C)=C[C@@H]3[C@]1(OCCCCCCCCC)[C@@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000263636937 KI Annotated Mild C=C(C)[C@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@H](O)[C@]3(O)C(=O)C(C)=C[C@@H]3[C@]1(OCCCCCCCCC)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000263636938 KI Annotated Mild CC(C)=CC/C=C(/C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]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 ZINC000263637723 KI Annotated Anodyne CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000263637724 KI Annotated Anodyne COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c(O)c(-c4cc(C[C@@]5(O)CC[C@@H](c6ccc(O)c(OC)c6)[C@H]5CO)cc(OC)c4O)c3)[C@H]2CO)ccc1O ZINC000263638595 KI Annotated Anodyne COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c(O)c(-c4cc(C[C@@]5(O)CC[C@@H](c6ccc(O)c(OC)c6)[C@@H]5CO)cc(OC)c4O)c3)[C@H]2CO)ccc1O ZINC000263638596 KI Annotated Anodyne COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c(O)c(-c4cc(C[C@@]5(O)CC[C@@H](c6ccc(O)c(OC)c6)[C@@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000263638597 KI Annotated Anodyne COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c(O)c(-c4cc(C[C@@]5(O)CC[C@@H](c6ccc(O)c(OC)c6)[C@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000263638598 KI Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000026507417 KI Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccccc2N)[nH]c2ccc(CCN3C(=O)N(C)[C@@](C)(c4ccccc4)C3=O)cc12 ZINC000026508350 KI Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccccc2N)[nH]c2ccc(CCN3C(=O)N(C)[C@](C)(c4ccccc4)C3=O)cc12 ZINC000026508355 KI Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 ZINC000026566853 KI Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 ZINC000026567097 KI Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 ZINC000026567101 KI Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 ZINC000026568138 KI Annotated Anodyne CO[C@H]1C(=O)N([C@@H](C2SCCCS2)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2COC(C)(C)O2)[C@H]1/C=C/c1ccccc1 ZINC000026572350 KI Annotated Anodyne CO[C@H]1C(=O)N([C@@H](C2SCCCS2)[C@H]2OC(C)(C)O[C@@H]2[C@@H]2COC(C)(C)O2)[C@H]1/C=C/c1ccccc1 ZINC000026572353 KI Annotated Anodyne CO[C@H]1C(=O)N([C@@H](C2SCCCS2)[C@@H]2OC(C)(C)O[C@H]2[C@@H]2COC(C)(C)O2)[C@H]1/C=C/c1ccccc1 ZINC000026572356 KI Annotated Anodyne CO[C@H]1C(=O)N([C@@H](C2SCCCS2)[C@H]2OC(C)(C)O[C@H]2[C@@H]2COC(C)(C)O2)[C@H]1/C=C/c1ccccc1 ZINC000026572359 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2O[C@H]2c2ccccc2)OC1=O ZINC000026575900 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2cccnc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026575970 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](C(C)C)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026576332 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(O)c(O)c2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026576453 KI Annotated Clean CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026576746 KI Annotated Clean O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(Cc3ccccc3)ncnc21 ZINC000026576772 KI Annotated Anodyne O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(Cc3ccccc3)ncnc21 ZINC000026576773 KI Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)nc(C(F)(F)F)nc21 ZINC000026577054 KI Annotated Anodyne Cc1ccc(C)n1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577760 KI Annotated Anodyne Cc1ccc(C)n1-c1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577761 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026578017 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026578099 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026578462 KI Annotated Anodyne COc1cc2c(cc1OCCCCOc1cc3c(cc1OC)C(=O)N1C[C@@H](F)C[C@H]1C=N3)N=C[C@@H]1C[C@H](F)CN1C2=O ZINC000026579855 KI Annotated Anodyne NC(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CNCCc1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000026645179 KI Annotated Anodyne CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 ZINC000026646380 KI Annotated Anodyne C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC[C@@H]4CCO)ccc2-3)CCCC[C@@H]1CCO ZINC000026647495 KI Annotated Bother COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C[C@@H](F)C[C@H]1C=N3)N=C[C@@H]1C[C@H](F)CN1C2=O ZINC000026648043 KI Annotated Anodyne CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000026652181 KI Annotated Anodyne CN(C[C@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000026652186 KI Annotated Anodyne O=C(O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)O)cc(=O)c34)Oc3nccc(-c4ccccn4)n3)cccc2o1 ZINC000026654456 KI Annotated Anodyne Cc1nc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2n1C ZINC000026660391 KI Annotated Anodyne O=[S@]1CC2(CCN(C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21 ZINC000026661728 KI Annotated Anodyne O=[S@@]1CC2(CCN(C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21 ZINC000026661734 KI Annotated Anodyne CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C1 ZINC000026665321 KI Annotated Anodyne O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccc(Cl)cc2CN1 ZINC000026666510 KI Annotated Anodyne C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@@H](C)[C@@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000026668211 KI Annotated Mild C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@@H](C)[C@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000026668214 KI Annotated Mild CCCc1cc(C)c(=O)n([C@@H](/C(O)=N/S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668637 KI Annotated Mild CCCc1cc(C)c(=O)n([C@H](/C(O)=N/S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668641 KI Annotated Mild O=C(OCC#CCCCC#CCS(=O)(=O)c1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000026670614 KI Annotated Mild C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]123)C4(C)C ZINC000026673340 KI Annotated Mild C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000026673343 KI Annotated Mild in-vitro biogenic COC(=O)CC1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(CC(=O)OC)C[C@H]4C=N5)cc3N=C[C@@H]2C1 ZINC000026731786 KI Annotated Anodyne C=CC[C@@H](CC(=O)O)NC(=O)N(CC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 ZINC000026739275 KI Annotated Reactive C=CC[C@H](CC(=O)O)NC(=O)N(CC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 ZINC000026739281 KI Annotated Reactive CCOC(=O)c1sc(Nc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3c(ncn3CC)n2)nc1C ZINC000026744997 KI Annotated Anodyne CCCC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000026745927 KI Annotated Mild COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(Br)c35)[nH]c2c(OC)c1OC ZINC000026747668 KI Annotated Mild Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)C(=O)CC2(CCN(CCc4cccc5ccccc45)CC2)O3)c1 ZINC000026748224 KI Annotated Anodyne CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C ZINC000026749099 KI Annotated Anodyne CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl ZINC000026750200 KI Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000026752100 KI Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000026752106 KI Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000026752111 KI Annotated Mild O=C1N[C@@](O)(c2ccc(Cl)c(S(=O)(=O)/N=C(\O)c3ccc4cc(C(F)(F)P(=O)(O)O)ccc4c3)c2)c2ccccc21 ZINC000026816085 KI Annotated Mild O=C1N[C@](O)(c2ccc(Cl)c(S(=O)(=O)/N=C(\O)c3ccc4cc(C(F)(F)P(=O)(O)O)ccc4c3)c2)c2ccccc21 ZINC000026816090 KI Annotated Mild CCOC(=O)c1c(Br)c(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)O)OCO3)OCO2 ZINC000026816615 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O1)O2 ZINC000026819949 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](CC(=O)O1)O2 ZINC000026819953 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](Cl)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000026821919 KI Annotated Reactive COc1cccc2c(Nc3ccc(CCCC(CN)CN)cc3)c3cccc(C(=O)NCCN(C)C)c3nc12 ZINC000026822765 KI Annotated Clean C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)CS(=O)(=O)C(C)(C)C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000026823144 KI Annotated Anodyne COc1ccccc1C(=O)N1C[C@H]2C(=O)N(C)C(=O)[C@@H]2C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000026824180 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@H](Cl)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000026824479 KI Annotated Reactive COc1ccc(C(=O)N2C[C@@H]3C(=O)N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@H]3C23CCNCC3)cc1OC ZINC000026827258 KI Annotated Anodyne CC(=O)N1CCC2(CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1CN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000026827737 KI Annotated Anodyne O=C(O)CCCc1cc2c(-c3cccc(C(=O)O)c3C(=O)O)c3cc(CCCC(=O)O)c(=O)cc-3oc2cc1O ZINC000026830638 KI Annotated Bother CN(C)CCNc1ccc(C(=O)NCCN(C)CCNC(=O)c2cc(NCCN(C)C)c3c(=O)c4ccccc4[nH]c3c2)c2nc3ccccc3c(O)c12 ZINC000026832832 KI Annotated Bother COC(=O)Oc1cc(Cl)cc(C(=O)N(C)CCCN(CC(=O)O)C(=O)c2cc(Cl)cc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000026833652 KI Annotated Anodyne CN(C)CCNC(=O)c1ccc(NCCN(C)CCNc2ccc(C(=O)NCCN(C)C)c3[nH]c4ccccc4c(=O)c23)c2c(O)c3ccccc3nc12 ZINC000026837133 KI Annotated Bother COc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3ccccc3C(F)(F)F)CC2)nc1N ZINC000026838483 KI Annotated Anodyne COc1cccc(Cc2c(N)nc(SCCN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc2N)c1 ZINC000026838753 KI Annotated Anodyne COc1cc(CNC(=S)NC[C@@H](COC(=O)c2ccccc2)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O ZINC000026840275 KI Annotated Anodyne COc1cc(CNC(=S)NC[C@H](COC(=O)c2ccccc2)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O ZINC000026840278 KI Annotated Anodyne C[n+]1c2ccccc2c(Nc2ccc(NC(=O)Nc3ccc(NC(=N)N=C(N)N)cc3)cc2)c2ccc(N)cc21 ZINC000026843269 KI Annotated Mild CC1=C(COP(=O)(N(C)CCBr)N(C)CCBr)C(=O)c2ccccc2C1=O ZINC000026843704 KI Annotated Reactive COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(NC(C)=O)cc2nc2cc(NC(C)=O)ccc12 ZINC000026845725 KI Annotated Clean Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)Cc4ccc(O)cc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000026847291 KI Annotated Anodyne N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 ZINC000026847710 KI Annotated Clean NC#CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc34)cc2)cc1 ZINC000026850022 KI Annotated Mild N=C(N)NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 ZINC000026851473 KI Annotated Clean COc1ccc(CCNCC[C@@H]2CN(S(=O)(=O)c3cccc4cnccc34)c3ccccc3O2)cc1OC ZINC000026936290 KI Annotated Anodyne COc1ccc(CCNCC[C@H]2CN(S(=O)(=O)c3cccc4cnccc34)c3ccccc3O2)cc1OC ZINC000026936296 KI Annotated Anodyne COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCC3CCCCC3)cc2)cc(OC)c1OC ZINC000026937373 KI Annotated Anodyne CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026939827 KI Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026939834 KI Annotated Anodyne CCCC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026939841 KI Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026939847 KI Annotated Anodyne COC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C ZINC000026939941 KI Annotated Anodyne COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2C)cc(OC)c1OC ZINC000026952821 KI Annotated Anodyne C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCCC3)c3c2C(=O)c2ccccc2C3=O)CCCCC1 ZINC000026965562 KI Annotated Clean COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]3CCCN3Cc3ccccn3)c2=O)c1 ZINC000026976379 KI Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CS(=O)(=O)Cc1ccccc1 ZINC000026976473 KI Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CS(=O)(=O)Cc1ccccc1 ZINC000026976482 KI Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC(=O)CSc1nc2ccccc2[nH]1 ZINC000026981059 KI Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC(=O)CSc1nc2ccccc2[nH]1 ZINC000026981064 KI Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)C[S@@](=O)Cc1ccccc1 ZINC000026985410 KI Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)C[S@@](=O)Cc1ccccc1 ZINC000026985417 KI Annotated Anodyne COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]3CCCN3Cc3ccccn3)c2=O)c1 ZINC000026991703 KI Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccncc2)cn1 ZINC000026992590 KI Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccncc2)cn1 ZINC000026992592 KI Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1 ZINC000026997224 KI Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1 ZINC000026997229 KI Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000026997473 KI Annotated Mild CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1 ZINC000026998194 KI Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1 ZINC000026998199 KI Annotated Anodyne COc1ccc([C@@H]2NC=N[C@@H]2c2ccc(OC)cc2I)c(I)c1 ZINC000027073001 KI Annotated Anodyne N[C@@H](Cc1cc(Br)c(Sc2ccc(O)c(Cc3ccc(=O)[nH]c3)c2)c(Br)c1)C(=O)O ZINC000027073304 KI Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1 ZINC000027081812 KI Annotated Anodyne O=c1c2c(n(O)c3ccc(Cl)cc13)C[C@H](c1ccc(Cl)c(Cl)c1)C/C2=N\CCCN(CCO)CCO ZINC000027083045 KI Annotated Mild O=c1c2c(n(O)c3ccc(Cl)cc13)C[C@@H](c1ccc(Cl)c(Cl)c1)C/C2=N\CCCN(CCO)CCO ZINC000027083051 KI Annotated Mild CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C\Br)[C@@H]2SC1 ZINC000027083207 KI Annotated Anodyne O=c1c2c(n(O)c3ccc(Cl)cc13)C[C@H](c1ccc(C(F)(F)F)cc1)C/C2=N\CCCN(CCO)CCO ZINC000027085297 KI Annotated Mild O=c1c2c(n(O)c3ccc(Cl)cc13)C[C@@H](c1ccc(C(F)(F)F)cc1)C/C2=N\CCCN(CCO)CCO ZINC000027085304 KI Annotated Mild O=C(C[S@](=O)C[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1 ZINC000027085442 KI Annotated Anodyne O=C(C[S@@](=O)C[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1 ZINC000027085446 KI Annotated Anodyne COc1cc([C@@H]2C/C(=N\CCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc(OC)c1OC ZINC000027087111 KI Annotated Mild COc1cc([C@H]2C/C(=N\CCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc(OC)c1OC ZINC000027087118 KI Annotated Mild O=c1c2c(n(O)c3ccc(Cl)cc13)C[C@H](c1ccc(C(F)(F)F)cc1)C/C2=N\CCCNCCO ZINC000027088428 KI Annotated Mild O=c1c2c(n(O)c3ccc(Cl)cc13)C[C@@H](c1ccc(C(F)(F)F)cc1)C/C2=N\CCCNCCO ZINC000027088435 KI Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OCC(C)C ZINC000027090065 KI Annotated Mild CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=C=CBr)[C@@H]2SC1 ZINC000027092637 KI Annotated Anodyne CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=C=CBr)[C@H]2SC1 ZINC000027092639 KI Annotated Anodyne C=C/C(C)=C/C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@@]23C(=C[C@@H](OC(=O)C(C)C)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000027092650 KI Annotated Anodyne CC(=O)N1[C@H](C(=O)NC/C(O)=N/S(C)(=O)=O)CC(=O)c2ccccc2N(Cc2ccccc2F)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000027097762 KI Annotated Mild CC(=O)N1[C@@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@@H]1C(=O)NCC(=O)O ZINC000027100525 KI Annotated Anodyne CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2cccc(F)c2)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000027102248 KI Annotated Anodyne COc1cc(O)c(/C=N/CCCN2CCN(CCC/N=C/c3c(O)cc(OC)cc3OC)C2c2c(O)cc(OC)cc2OC)c(OC)c1 ZINC000027102879 KI Annotated Mild COc1cccc(/C=N/CCCN2CCN(CCC/N=C/c3cccc(OC)c3O)C2c2cccc(OC)c2O)c1O ZINC000027105734 KI Annotated Mild CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000027107359 KI Annotated Anodyne CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccc(F)cc2)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000027108174 KI Annotated Anodyne COC(=O)CNC(=O)[C@@H]1CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H](CC23CC4CC(CC(C4)C2)C3)N1C(C)=O ZINC000027108774 KI Annotated Anodyne CC(=O)N1[C@@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccc(F)cc2C(=O)C[C@@H]1C(=O)NCC(=O)O ZINC000027109894 KI Annotated Anodyne CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2cc(F)ccc2N(Cc2ccccc2)C(=O)[C@@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000027109896 KI Annotated Anodyne CC(=O)N1[C@@H](C(=O)NCC(=O)O)CC(=O)c2cc(F)ccc2N(Cc2ccccc2)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000027109898 KI Annotated Anodyne CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2cc(F)ccc2N(Cc2ccccc2)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000027109900 KI Annotated Anodyne C=CCO[C@@H]1[C@H](OC(=O)CCC)[C@@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027110143 KI Annotated Mild C=CCO[C@H]1[C@H](O)[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@H](Oc2ccc(I)cc2)[C@@H]1OC(=O)CCC ZINC000027110144 KI Annotated Mild C=CCO[C@@H]1[C@H](OC(=O)CCC)[C@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027110145 KI Annotated Mild C=CCO[C@H]1[C@H](O)[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@@H]1OC(=O)CCC ZINC000027110146 KI Annotated Mild COc1ccc2c(c1)C(=O)C[C@H](C(=O)NCC(=O)O)N(C(C)=O)[C@H](CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1 ZINC000027180230 KI Annotated Anodyne COc1ccc2c(c1)C(=O)C[C@H](C(=O)NCC(=O)O)N(C(C)=O)[C@@H](CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1 ZINC000027180235 KI Annotated Anodyne COc1ccc2c(c1)C(=O)C[C@@H](C(=O)NCC(=O)O)N(C(C)=O)[C@H](CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1 ZINC000027180243 KI Annotated Anodyne COc1ccc2c(c1)C(=O)C[C@@H](C(=O)NCC(=O)O)N(C(C)=O)[C@@H](CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1 ZINC000027180247 KI Annotated Anodyne OCc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000027180873 KI Annotated Anodyne OCc1ccc(COC[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000027180879 KI Annotated Anodyne OCc1ccc(COC[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000027180887 KI Annotated Anodyne OCc1ccc(COC[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000027180894 KI Annotated Anodyne OCc1ccc(CO[C@@H](COCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)OCc2ccc(CO)cc2)cc1 ZINC000027183560 KI Annotated Anodyne OCc1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)OCc2ccc(CO)cc2)cc1 ZINC000027183564 KI Annotated Anodyne OCc1ccc(CO[C@@H](COCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COCc2ccccc2)OCc2ccc(CO)cc2)cc1 ZINC000027183571 KI Annotated Anodyne OCc1ccc(CO[C@H](COCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COCc2ccccc2)OCc2ccc(CO)cc2)cc1 ZINC000027183578 KI Annotated Anodyne C=CCO[C@@H]1[C@H](OC(=O)C(C)C)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027188609 KI Annotated Mild CCOC(=O)CN1C(=O)CC(C[C@@H](OC(=O)NC23CC4CC(CC(C4)C2)C3)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O ZINC000027190321 KI Annotated Anodyne CCN(CC)CC(=O)N(CC)c1nc2cc3nc(N(CC)C(=O)CN(CC)CC)sc3cc2s1 ZINC000027191107 KI Annotated Anodyne C=CCO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@H](Oc2ccc(I)cc2)[C@@H]1OC(=O)CCC ZINC000027192451 KI Annotated Mild C=CCO[C@@H]1[C@H](OC(=O)CCC)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027192456 KI Annotated Mild C=CCO[C@@H]1[C@H](OC(=O)CC)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027192494 KI Annotated Mild C[C@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](CC1=CC[C@@H](c2ccccc2)C=C1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000027193960 KI Annotated Anodyne C[C@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](CC1=CC[C@H](c2ccccc2)C=C1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000027193964 KI Annotated Anodyne CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CC1 ZINC000027197326 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000027197665 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000027197671 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000027197679 KI Annotated Anodyne COC(=O)[C@H](C)NC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027198822 KI Annotated Anodyne COC(=O)[C@H](C)NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027198828 KI Annotated Anodyne COC(=O)[C@H](C)NC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027198829 KI Annotated Anodyne COC(=O)[C@H](C)NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027198835 KI Annotated Anodyne CC[C@]12CCCN3C[C@@H](Br)[C@]4(C(=Nc5ccc(Br)cc54)[C@](C(=O)OC)([N+](=O)[O-])C1)[C@@H]32 ZINC000027202296 KI Annotated Reactive C[C@@H](O)CNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](CC1=CC[C@@H](c2ccccc2)C=C1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000027203397 KI Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](CC1=CC[C@H](c2ccccc2)C=C1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000027203402 KI Annotated Anodyne COc1c(OC(C)=O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(\C)C(=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2C(C)=O ZINC000027208050 KI Annotated Mild Cc1ccc(S(=O)(=O)n2nc(C(C)C)c(CC[C@H]3C[C@H](O)CC(=O)O3)c2-c2ccc(F)cc2)cc1 ZINC000027211434 KI Annotated Anodyne O=C1[C@@H]2C[C@]3(Cc4cc([N+](=O)[O-])ccc4O)c4ccccc4N[C@@H]3N2C(=O)[C@H](Cc2ccccc2)N1Cc1cc([N+](=O)[O-])ccc1O ZINC000027212128 KI Annotated Clean O=C1[C@@H]2C[C@@]3(Cc4cc([N+](=O)[O-])ccc4O)c4ccccc4N[C@H]3N2C(=O)[C@H](Cc2ccccc2)N1Cc1cc([N+](=O)[O-])ccc1O ZINC000027298405 KI Annotated Clean C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(C(F)(F)F)cc1 ZINC000027305906 KI Annotated Anodyne COc1cc2c(cc1OCC(=O)N[C@H]1C[C@H]3C=Nc4cc(OCc5ccccc5)c(OC)cc4C(=O)N3C1)N=C[C@@H]1CCCN1C2 ZINC000027307742 KI Annotated Anodyne C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H](O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000027308136 KI Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O ZINC000027313444 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000027314410 KI Annotated Anodyne C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000027314916 KI Annotated Mild CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027323471 KI Annotated Anodyne O=C1[C@@H]2[C@H](C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl ZINC000027325233 KI Annotated Bother aggregator O=C1[C@@H]2[C@@H](C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl ZINC000027325238 KI Annotated Bother CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027328822 KI Annotated Anodyne CCCCCC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027330864 KI Annotated Anodyne C/C(=N/O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N\O)c3)S2(=O)=O)c1 ZINC000027332515 KI Annotated Mild Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3(C)C)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1 ZINC000027412147 KI Annotated Mild N=C(N/N=C\C=C\c1ccc(-c2cn3cc(/C=C/C=N\NC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1 ZINC000027431286 KI Annotated Mild N=C(N/N=C\C=C\c1ccc2nc(-c3ccc(/C=C/C=N/NC(=N)N4CCCC4)cc3)cn2c1)N1CCCC1 ZINC000027431290 KI Annotated Mild Cc1ccc(S(=O)(=O)NN=Cc2ccc(-c3cn4cc(C=NNS(=O)(=O)c5ccc(C)cc5)ccc4n3)cc2)cc1 ZINC000027435989 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3cn4cc(/C=N/NS(=O)(=O)c5ccc(C)cc5)ccc4n3)cc2)cc1 ZINC000027436003 KI Annotated Mild COCCOCCOCCOCCOCCSc1cccc(CSc2nc3cc(CO)ccc3[nH]2)c1C ZINC000027436521 KI Annotated Anodyne CCN(CC)c1ccc(/C=N/CCCNCCNCCC/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1 ZINC000027437694 KI Annotated Mild CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1=NNc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O ZINC000271774974 KI Annotated Mild CC(=O)O[C@@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000027519061 KI Annotated Anodyne CC(=O)O[C@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000027519062 KI Annotated Anodyne CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000027519140 KI Annotated Anodyne CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000027519141 KI Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CC(=O)N1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000027520558 KI Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CC(=O)N1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000027520561 KI Annotated Anodyne CC(=O)c1ccc(N2CCN(c3nnnc4c3sc3nc(N5CCC(C)CC5)c(C#N)cc34)CC2)cc1 ZINC000027524415 KI Annotated Mild CCOC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3c(C(=O)NCCN(C)C)cccc23)c1 ZINC000027524549 KI Annotated Clean CCOC(=O)Nc1cc(CO)cc(Nc2c3cccc(OC)c3nc3c(C(=O)NCCN(C)C)cccc23)c1 ZINC000027524890 KI Annotated Clean CCS(=O)(=O)C[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1 ZINC000027527296 KI Annotated Anodyne C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000027549008 KI Annotated Anodyne C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCCC4)cccc2C3=O)CCCCC1 ZINC000027549379 KI Annotated Clean C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCCCC4)c2C3=O)CCCCC1 ZINC000027550095 KI Annotated Clean NC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000027551240 KI Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1 ZINC000027551525 KI Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1 ZINC000027554057 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(I)cc(I)c1O)C2 ZINC000027555378 KI Annotated Mild N=C(NCc1ccco1)N/N=C/c1c2ccccc2c(/C=N/NC(=N)NCc2ccco2)c2ccccc12 ZINC000027559186 KI Annotated Mild N=C(NCc1ccncc1)N/N=C/c1c2ccccc2c(/C=N/NC(=N)NCc2ccncc2)c2ccccc12 ZINC000027559750 KI Annotated Mild N=C(NCc1ccccn1)N/N=C/c1c2ccccc2c(/C=N/NC(=N)NCc2ccccn2)c2ccccc12 ZINC000027560246 KI Annotated Mild CC(C)(C)C(=O)c1ccc(C(=O)OCC(CO)(CO)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1 ZINC000027560253 KI Annotated Anodyne CCOC(=O)c1c(CCCn2cncn2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 ZINC000027562364 KI Annotated Anodyne CCOC(=O)c1c(C[S@@](=O)c2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 ZINC000027617582 KI Annotated Anodyne CCOC(=O)c1c(C[S@](=O)c2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 ZINC000027617588 KI Annotated Anodyne CCO[C@@H](CN1CCN(S(=O)(=O)c2ccc3ncnc(N(C)c4ccccc4)c3c2)CC1)c1ccccc1 ZINC000027623740 KI Annotated Anodyne CCO[C@H](CN1CCN(S(=O)(=O)c2ccc3ncnc(N(C)c4ccccc4)c3c2)CC1)c1ccccc1 ZINC000027623744 KI Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(=O)CCC(=O)O)[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 ZINC000027629079 KI Annotated Anodyne CC(=O)c1cccn1CC(I)=C(I)I ZINC000027636688 KI Annotated Anodyne Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1 ZINC000027638534 KI Annotated Anodyne O=C(O)[C@@H](Cc1ccc(O)cc1)N(Cc1cc2c(cc1Cl)OCO2)C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000027639461 KI Annotated Anodyne O=C(O)[C@H](Cc1ccc(O)cc1)N(Cc1cc2c(cc1Cl)OCO2)C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000027639468 KI Annotated Anodyne Cc1nc2cc3c4c(cccc4c2[nH]1)C(=O)N(CCN(C)CCN1C(=O)c2cccc4c2c(cc2nc(C)[nH]c24)C1=O)C3=O ZINC000027655860 KI Annotated Anodyne Cc1nc2cc3c4c(cccc4c2[nH]1)C(=O)N(CCN(C)CCN(C)CCN1C(=O)c2cccc4c2c(cc2nc(C)[nH]c24)C1=O)C3=O ZINC000027656919 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000027657225 KI Annotated Mild Cc1ncc(/C=C/C=C/C(=O)NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(CO)c1O ZINC000027657382 KI Annotated Anodyne CC[C@@]12C(=O)N(C)[C@@]3(CCC(C)(C)[C@]4(CNc5c4ccc4c5OC=CC(C)(C)O4)C3)CN1CC[C@@]2(C)O ZINC000027722535 KI Annotated Anodyne CN(C)CCNC(=O)c1c(SSc2c(C(=O)NCCN(C)C)c3ccccc3n2C)n(C)c2ccccc12 ZINC000027722827 KI Annotated Reactive CC(C)[C@H](NC(=O)CN(C[C@@H]1CCCO1)C(=O)[C@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F ZINC000027731120 KI Annotated Mild CC(C)[C@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C[C@@H]1CCCO1 ZINC000027731128 KI Annotated Mild CC(C)[C@H](NC(=O)CN(C[C@H]1CCCO1)C(=O)[C@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F ZINC000027731135 KI Annotated Mild CC(C)[C@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C[C@H]1CCCO1 ZINC000027731143 KI Annotated Mild C[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000027732976 KI Annotated Anodyne C[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027733254 KI Annotated Anodyne C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027734711 KI Annotated Anodyne C[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027734792 KI Annotated Anodyne C[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027735177 KI Annotated Anodyne C[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027735234 KI Annotated Anodyne CC(C)CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027735380 KI Annotated Anodyne C[C@@H](NC(=O)c1cccc(N(C)C)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027735809 KI Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@@H](C)NC(=O)OC(C)(C)C)n3)c(F)c2)CC1 ZINC000027736791 KI Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027736837 KI Annotated Anodyne C[C@@H](NC(=O)CC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027738256 KI Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccs4)n3)c(F)c2)CC1 ZINC000027738533 KI Annotated Anodyne C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027739338 KI Annotated Anodyne CC(C)C(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027740128 KI Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccsc4)n3)c(F)c2)CC1 ZINC000027741332 KI Annotated Anodyne C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027743006 KI Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC(C)(C)C)n3)c(F)c2)CC1 ZINC000027743928 KI Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCC4)n3)c(F)c2)CC1 ZINC000027744120 KI Annotated Anodyne CC(C)CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027744289 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000027755475 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000027758472 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)NC2=O)cc1Cl ZINC000027852151 KI Annotated Anodyne Cc1cc(=O)oc2c3c(c(CN)cc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000027864612 KI Annotated Anodyne Cc1cc(=O)oc2c3c(c(CN)cc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000027864618 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](CI)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027872673 KI Annotated Reactive CC(=O)O[C@H]1[C@@H](CI)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027872675 KI Annotated Reactive CC(=O)O[C@@H]1[C@H](CI)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027872678 KI Annotated Reactive CC(=O)O[C@H]1[C@H](CI)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027872680 KI Annotated Reactive CCOc1ccc(N(C(=O)c2ccnc(Cl)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000027873284 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027877476 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027877483 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027877489 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@H](Sc2nc(/C=C3\C=Nc4ccccc43)c(O)n2-c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027877495 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](CBr)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027879328 KI Annotated Reactive CC(=O)O[C@H]1[C@@H](CBr)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027879334 KI Annotated Reactive CC(=O)O[C@@H]1[C@H](CBr)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027879338 KI Annotated Reactive CC(=O)O[C@H]1[C@H](CBr)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000027879348 KI Annotated Reactive CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2cccc(Cl)c2)cc1 ZINC000027899430 KI Annotated Anodyne CNC(=O)CN(C)S(=O)(=O)c1cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)ccc1OC ZINC000027903429 KI Annotated Anodyne COc1ccc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccccc4)o3)CC2)cc1S(=O)(=O)NCCNC(C)=O ZINC000027903435 KI Annotated Anodyne COc1ccc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccccc4)o3)CC2)cc1S(N)(=O)=O ZINC000027984334 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027987187 KI Annotated Mild CNC(=O)CN(C)S(=O)(=O)c1cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccccc4)o3)CC2)ccc1OC ZINC000027987332 KI Annotated Anodyne CN1CCC(NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000027988849 KI Annotated Anodyne CN1CCC(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000027988854 KI Annotated Anodyne O=C(Nc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000027988860 KI Annotated Anodyne O=C(Nc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000027988866 KI Annotated Anodyne O=C(Oc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000027991871 KI Annotated Anodyne O=C(Oc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000027991880 KI Annotated Anodyne CNC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000027993068 KI Annotated Anodyne CNC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000027993074 KI Annotated Anodyne CC(C)(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1cc[n+]([O-])cc1 ZINC000027993142 KI Annotated Anodyne CC(C)(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1cc[n+]([O-])cc1 ZINC000027993149 KI Annotated Anodyne COCC[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1 ZINC000027993166 KI Annotated Anodyne COCC[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1 ZINC000027993171 KI Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1 ZINC000027993445 KI Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1 ZINC000027993449 KI Annotated Anodyne C/C1=C\[C@@H](O)C(=N/OCc2ccccc2)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000027993472 KI Annotated Reactive NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1 ZINC000027994093 KI Annotated Anodyne NC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1 ZINC000027994096 KI Annotated Anodyne O=C(Cc1ccncc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000027995495 KI Annotated Anodyne O=C(Cc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000027995500 KI Annotated Anodyne CN1CCC[C@@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1 ZINC000027996035 KI Annotated Anodyne CN1CCC[C@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1 ZINC000027996042 KI Annotated Anodyne CC(C)(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1ccc[n+]([O-])c1 ZINC000027996056 KI Annotated Anodyne CC(C)(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1ccc[n+]([O-])c1 ZINC000027996063 KI Annotated Anodyne COCC[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCN(C(N)=O)CC1 ZINC000027996144 KI Annotated Anodyne C/C1=C\[C@@H](OC(=O)c2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000027999040 KI Annotated Reactive O=C(Nc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000028003419 KI Annotated Anodyne O=C(Nc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000028003424 KI Annotated Anodyne CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccc(I)cc3nc3ccc(N)cc23)cc1 ZINC000028003700 KI Annotated Clean C/C1=C\[C@@H](OC(=O)c2cnc3ccccc3n2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000028007550 KI Annotated Reactive CCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028017965 KI Annotated Anodyne COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCO ZINC000028018221 KI Annotated Mild COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028019650 KI Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028019655 KI Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028019660 KI Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028019665 KI Annotated Reactive CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC ZINC000028021439 KI Annotated Anodyne COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1 ZINC000028023121 KI Annotated Mild Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)nc1C(=O)O ZINC000028087618 KI Annotated Anodyne Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)nc1C(=O)O ZINC000028087625 KI Annotated Anodyne Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccn2)nc1C(=O)O ZINC000028090332 KI Annotated Anodyne CN1C(O)=C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O ZINC000028092172 KI Annotated Anodyne C#CCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028093397 KI Annotated Mild CC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028094936 KI Annotated Anodyne CCC(=O)N(c1ccccc1)C1(COC(=O)C(C)(C)C)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028096661 KI Annotated Anodyne COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1)C3=CC2=O ZINC000028099838 KI Annotated Mild COC(=O)C1(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cn(C)c3ccccc23)c2nc(C(=O)O)c(C)o2)CCCCC1 ZINC000028100375 KI Annotated Anodyne Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2cccnc2)nc1C(=O)O ZINC000028101531 KI Annotated Anodyne COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000028102383 KI Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)c(OCCCN=[N+]=[N-])c1)C3=CC2=O ZINC000028102435 KI Annotated Mild CCOC(=O)Nc1cc2c(c(NC(=O)NCCCl)n1)N=C(c1ccc(OC(=O)NCCCl)cc1)[C@@H](C)N2 ZINC000028104580 KI Annotated Reactive O=C(O)[C@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000028105652 KI Annotated Reactive CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@H]3N=N[C@H](C)S3)[C@@H](S[C@H]3N=N[C@H](C)S3)S(=O)(=O)[C@H]12 ZINC000028107745 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@H]3N=N[C@H](C)S3)[C@@H](S[C@H]3N=N[C@H](C)S3)S(=O)(=O)[C@@H]12 ZINC000028107751 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@H](C)S3)[C@@H](S[C@H]3N=N[C@H](C)S3)S(=O)(=O)[C@H]12 ZINC000028107759 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@H](C)S3)[C@@H](S[C@H]3N=N[C@H](C)S3)S(=O)(=O)[C@@H]12 ZINC000028107765 KI Annotated Mild COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)c(N(C)C)c2)C[C@H]1CBr ZINC000028108727 KI Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)c(N(C)C)c2)C[C@H]1CBr ZINC000028108733 KI Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)c(N(C)C)c2)C[C@H]1CBr ZINC000028108738 KI Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@H]2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)c(N(C)C)c2)C[C@H]1CBr ZINC000028108745 KI Annotated Reactive COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(I)cc2)CCC[C@H]1CN(C)C ZINC000028108815 KI Annotated Anodyne COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(I)cc2)CCC[C@@H]1CN(C)C ZINC000028108819 KI Annotated Anodyne COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000028110362 KI Annotated Reactive CC(C)(c1nc(-c2ccccc2)c(C(=O)OCC#N)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028115284 KI Annotated Mild CN1CCN(C/C=C/c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000028118973 KI Annotated Anodyne CN1CCN(C/C=C/c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000028118980 KI Annotated Anodyne COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)Cc3ccccn3)c2=O)c1F ZINC000028120212 KI Annotated Anodyne O=C(CN(/N=C/c1ccc(Cl)cc1Cl)C(=O)c1ccncc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000028124616 KI Annotated Reactive Cc1c(SC2CCCCC2)n(COCN(C(=O)c2ccccc2)C(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000028129456 KI Annotated Anodyne COCCN1CCOCCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21 ZINC000028130128 KI Annotated Bother COC(=O)[C@]1(C)Nc2c(OC(=O)N(C)C)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)ccc2o1 ZINC000028227866 KI Annotated Reactive CCn1nccc1/N=C/C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000028229767 KI Annotated Mild CCn1nccc1/N=C/C1=Cc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000028229771 KI Annotated Mild CSc1ccc(NC(=O)NNC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 ZINC000028230533 KI Annotated Reactive O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)NNC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000028231088 KI Annotated Reactive COC(=O)Nc1ccc2[nH]c(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N(C)C)c3c4C(=O)[C@](C)(C(=O)OC)N3)cc2c1 ZINC000028231102 KI Annotated Reactive CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1ccccc1O)Cc1ccccc1O ZINC000028236967 KI Annotated Clean COc1ccc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccccc3)n2)cc1CN1CCN(C)CC1 ZINC000028254413 KI Annotated Mild CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1 ZINC000028257657 KI Annotated Reactive CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1 ZINC000028258149 KI Annotated Reactive CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(/N=C(\N)Nc4ccc(Cl)cc4)n3)ccc2O)CC1 ZINC000028259027 KI Annotated Mild COCCN1CCOCCOCCOCCOc2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc21 ZINC000028334623 KI Annotated Bother Cn1cncc1CN1C[C@@H](N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028337914 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028337921 KI Annotated Mild NN(C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Br)c(Br)s1 ZINC000028339622 KI Annotated Reactive O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000028341229 KI Annotated Anodyne O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000028341236 KI Annotated Anodyne O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3C(F)(F)F)n2)n2n1CC1(C2)OCCO1 ZINC000028341291 KI Annotated Anodyne Cn1cncc1CN1C[C@@H](N(CCc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028349516 KI Annotated Mild Cn1cncc1CN1C[C@H](N(CCc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028349524 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCCCC2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028353620 KI Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCCCC2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028353622 KI Annotated Mild O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCN1CCOCC1)n2Cc1ccccc1 ZINC000028358836 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccccc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028360681 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccccc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028360688 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccc(OC)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028360695 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccc(OC)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028360703 KI Annotated Anodyne ClC1=C[C@@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCCC4)CC3)[C@@H]2C=C1 ZINC000028361204 KI Annotated Mild ClC1=C[C@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCCC4)CC3)[C@@H]2C=C1 ZINC000028361212 KI Annotated Mild CC(C)(C)OC(=O)NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028365616 KI Annotated Mild CC(C)(C)OC(=O)NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028365624 KI Annotated Mild CCOC(=O)CN1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1 ZINC000028370225 KI Annotated Anodyne Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn12 ZINC000028371830 KI Annotated Reactive O=C1OC2(CCC(N3CCN(Cc4ccccc4I)CC3)CC2)c2ccc3c(c21)OCCO3 ZINC000028372222 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028373983 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028373990 KI Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CCCCCCCc1ccc3c(n1)NCCC3)C(=O)O)C(=O)C2 ZINC000028374706 KI Annotated Anodyne O=C1OC2(CCC(N3CCN(Cc4ccccc4I)CC3)CC2)c2ccc3c(c21)OCO3 ZINC000028374766 KI Annotated Anodyne COc1ccc(N(Cc2nc3ccccc3c(=O)n2N2CCN(C)CC2)C(=O)Nc2cccc(Cl)c2)c(OC)c1 ZINC000028377321 KI Annotated Anodyne O=C(CCN1CCN(CCO)CC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O ZINC000028378273 KI Annotated Anodyne CCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](C/C=C3/C(=O)OC[C@H]3OC(=O)CC)[C@]2(C)CC[C@H]1OC(=O)CC ZINC000028378436 KI Annotated Anodyne O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@H](O)CN1CCOCC1 ZINC000028379163 KI Annotated Anodyne O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@@H](O)CN1CCOCC1 ZINC000028379172 KI Annotated Anodyne CO[C@@H]1C[C@@H](C(=O)NCCc2ccccn2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1 ZINC000028379445 KI Annotated Anodyne CN1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1 ZINC000028379879 KI Annotated Anodyne CCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](C/C=C3/C(=O)OC[C@H]3OC(=O)CNC(=O)OC(C)(C)C)[C@]2(C)CC[C@H]1OC(=O)CC ZINC000028380445 KI Annotated Anodyne C[C@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1F ZINC000028380581 KI Annotated Anodyne C[C@@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1F ZINC000028380589 KI Annotated Anodyne CN(C)c1ccc(C(O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(N(C)C)cc2)cc1 ZINC000028381514 KI Annotated Clean COc1cc2c(cc1OCCCNC(=O)c1cccc3c(=O)c4ccccc4[nH]c13)N=C[C@@H]1CCCN1C2=O ZINC000028382705 KI Annotated Bother COc1ccccc1N(C(=O)Nc1ccc(F)cc1)[C@@H](C)c1nc2ccccc2c(=O)n1N1CCN(C)CC1 ZINC000028383203 KI Annotated Anodyne COc1ccccc1N(C(=O)Nc1ccc(F)cc1)[C@H](C)c1nc2ccccc2c(=O)n1N1CCN(C)CC1 ZINC000028383208 KI Annotated Anodyne NC(=O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1 ZINC000028383365 KI Annotated Anodyne COc1ccc(Cl)cc1-c1c(SC[C@@H](O)CN2CCN(CCCO)CC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12 ZINC000028383414 KI Annotated Anodyne COc1ccc(Cl)cc1-c1c(SC[C@H](O)CN2CCN(CCCO)CC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12 ZINC000028383422 KI Annotated Anodyne O=C(O)C[C@H](CCC1CCN(C(=O)c2cccc(NC3=NC[C@@H](O)CC3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000028383519 KI Annotated Anodyne O=C(O)C[C@H](CCC1CCN(C(=O)c2cccc(NC3=NC[C@H](O)CC3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000028383527 KI Annotated Anodyne O=C(O)C[C@@H](CCC1CCN(C(=O)c2cccc(NC3=NC[C@@H](O)CC3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000028383535 KI Annotated Anodyne O=C(O)C[C@@H](CCC1CCN(C(=O)c2cccc(NC3=NC[C@H](O)CC3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000028383540 KI Annotated Anodyne CCCCC/C=C/C(=O)N(O)CCCCCNC(=O)C[C@@]1(O)CC(=O)N(CCCCCN(O)C(=O)/C=C/CCCCC)C1=O ZINC000028383779 KI Annotated Anodyne CCCCC/C=C/C(=O)N(O)CCCCCNC(=O)C[C@]1(O)CC(=O)N(CCCCCN(O)C(=O)/C=C/CCCCC)C1=O ZINC000028383785 KI Annotated Anodyne CN(C)CCN1CCN(C[C@@H](O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1 ZINC000028384116 KI Annotated Anodyne CN(C)CCN1CCN(C[C@H](O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1 ZINC000028384123 KI Annotated Anodyne COC(=O)Nc1ccc2nc([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)n(N3CCN(C)CC3)c(=O)c2c1 ZINC000028384495 KI Annotated Anodyne COC(=O)Nc1ccc2nc([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)n(N3CCN(C)CC3)c(=O)c2c1 ZINC000028384499 KI Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cc(C#N)ccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028384522 KI Annotated Mild COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3cc(C#N)ccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028384528 KI Annotated Mild COc1ccc(N(C(=O)c2ccc(Cl)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028384532 KI Annotated Anodyne COc1ccc(N(C(=O)c2ccc(Cl)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028384536 KI Annotated Anodyne COC(=O)c1ccc2c(=O)n(N3CCN(C)CC3)c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3cccc(OC)c3)nc2c1 ZINC000028384712 KI Annotated Anodyne COC(=O)c1ccc2c(=O)n(N3CCN(C)CC3)c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3cccc(OC)c3)nc2c1 ZINC000028384716 KI Annotated Anodyne C[C@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000028384758 KI Annotated Anodyne C[C@@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000028384762 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)OC[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000028386011 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)OC[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000028386017 KI Annotated Anodyne NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028386529 KI Annotated Mild COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cc(F)ccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028387695 KI Annotated Anodyne COc1cc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc(OC)c1OC ZINC000028388009 KI Annotated Anodyne COc1cc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc(OC)c1OC ZINC000028388014 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cccc(F)c3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028388156 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3cccc(F)c3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028388161 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccc(F)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028388167 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccc(F)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028388173 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3cc(F)ccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028388179 KI Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(F)c3)c3cccc(F)c3)CC2)cc1 ZINC000028388531 KI Annotated Anodyne COc1ccc(Cl)cc1-c1c(SC[C@@H](O)CN2CCN(C(C)=O)CC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12 ZINC000028389353 KI Annotated Anodyne COc1ccc(Cl)cc1-c1c(SC[C@H](O)CN2CCN(C(C)=O)CC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12 ZINC000028389360 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc1 ZINC000028389815 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc1 ZINC000028389820 KI Annotated Anodyne COc1ccc(N(C(=O)c2ccccc2Cl)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028390632 KI Annotated Anodyne COc1ccc(N(C(=O)c2ccccc2Cl)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028390637 KI Annotated Anodyne COc1ccc(NC(=O)N(c2ccc(OC)cc2OC)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc1 ZINC000028390679 KI Annotated Anodyne COc1ccc(NC(=O)N(c2ccc(OC)cc2OC)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc1 ZINC000028390685 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(C)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028391171 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(C)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028391177 KI Annotated Anodyne COc1ccc(/C=N/NC(=O)c2nnc3c4c(-c5ccccc5)c(-c5ccccc5)nnc4nn3c2C)cc1 ZINC000028391673 KI Annotated Reactive CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3cccc(O)c3)c3cccc(Cl)c3)CC2)cc1 ZINC000028392466 KI Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccc(Cl)cc3)c3cccc(O)c3)CC2)cc1 ZINC000028392625 KI Annotated Anodyne Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C(C)C)cc5)n4)CC3)ccc2s1 ZINC000028392773 KI Annotated Anodyne CSCC[C@H](/N=C(\C)[C@H]1O[C@@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc1ccccc1)C(=O)O ZINC000028395703 KI Annotated Reactive CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)s3)C2)C1 ZINC000028396298 KI Annotated Anodyne CN1C[C@@H]([C@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21 ZINC000028455458 KI Annotated Anodyne CN1C[C@H]([C@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21 ZINC000028455462 KI Annotated Anodyne CSCC[C@H](/N=C(\C)[C@H]1O[C@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc1ccccc1)C(=O)O ZINC000028455719 KI Annotated Reactive C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21 ZINC000028456172 KI Annotated Anodyne O=C(C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1 ZINC000028457004 KI Annotated Anodyne CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12 ZINC000028457410 KI Annotated Anodyne O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(-c2ncc[nH]2)cc1 ZINC000028457463 KI Annotated Anodyne COc1cc(C)c2ccc(O)c(C(=O)OCCOC(=O)[C@@H](N)Cc3ccc(N(CCCl)CCCl)cc3)c2c1 ZINC000028459793 KI Annotated Reactive COc1cc(C)c2ccc(O)c(C(=O)OCCOC(=O)[C@H](N)Cc3ccc(N(CCCl)CCCl)cc3)c2c1 ZINC000028459796 KI Annotated Reactive C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCO)n21 ZINC000028460423 KI Annotated Anodyne NS(=O)(=O)c1ccc(NC(=S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(F)c1 ZINC000028463628 KI Annotated Mild CC(=O)c1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(C(C)=O)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O ZINC000028467795 KI Annotated Anodyne COc1ccc2c(c1OCc1csc(C)n1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000028471248 KI Annotated Anodyne C=CCN1C(=O)C(c2ccc(I)cc2)(c2ccc(I)cc2)NC1=S ZINC000028473060 KI Annotated Mild CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028473596 KI Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2ccc(F)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028473599 KI Annotated Anodyne CCCCN1C(=O)NC(c2ccc(I)cc2)(c2ccc(I)cc2)C1=O ZINC000028474186 KI Annotated Anodyne COc1cc(COc2c(OC)ccc3c2C(=O)O[C@@H]3[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc(OC)c1OC ZINC000028476372 KI Annotated Anodyne O=C(O)/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)[C@H](O)c1ccccc1 ZINC000028520268 KI Annotated Anodyne O=C(O)/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)[C@@H](O)c1ccccc1 ZINC000028520270 KI Annotated Anodyne CC(C)CN(C[C@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000028520721 KI Annotated Anodyne C=C(NC(=O)c1csc(-c2cccnc2)n1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC ZINC000028520727 KI Annotated Anodyne C/C(=C\c1cccc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000028522532 KI Annotated Anodyne CC[C@@H](CNCCCCCCNC[C@@H](CC)CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O ZINC000028522656 KI Annotated Anodyne CC[C@H](CNCCCCCCNC[C@@H](CC)CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O ZINC000028522658 KI Annotated Anodyne CC[C@@H](CNCCCCCCNC[C@H](CC)CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O ZINC000028522661 KI Annotated Anodyne COc1cc2c[n+](C)c3c4cc(OC)c(OC)cc4c(OCC4OCC(Br)([N+](=O)[O-])CO4)cc3c2cc1OC ZINC000028523213 KI Annotated Bother COc1cc(C(=O)O[C@H](C(=O)NCCN(C)CCNC(=O)[C@@H](OC(=O)c2cc(OC)cc3c(C)cccc23)[C@]2(C)CO2)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000028523448 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N(CC(C)(C)CNCCCCCCNCCCN1C(=O)c3ccccc3C1=O)C2=O ZINC000028523669 KI Annotated Anodyne C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000028523759 KI Annotated Anodyne CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NCC(=O)NCC(=O)O)c2)[C@H]1O ZINC000028523844 KI Annotated Anodyne CC[C@@H](C)c1nc2c(=O)n(Cc3cccc(OP(=O)(O)O)c3)nc(C)c2c2cc(-c3ccccc3)nn12 ZINC000028523908 KI Annotated Anodyne CC[C@H](C)c1nc2c(=O)n(Cc3cccc(OP(=O)(O)O)c3)nc(C)c2c2cc(-c3ccccc3)nn12 ZINC000028523909 KI Annotated Anodyne C[C@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028524245 KI Annotated Anodyne COc1cc(-c2nc3c(c(=O)[nH]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc(OC)c1OC ZINC000028524422 KI Annotated Anodyne COc1cc(-c2nc3c(c(=O)[nH]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc(OC)c1OC ZINC000028524423 KI Annotated Anodyne COc1cc(-c2nc3c(c(=O)[nH]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc(OC)c1OC ZINC000028524424 KI Annotated Anodyne COc1cc(-c2nc3c(c(=O)[nH]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc(OC)c1OC ZINC000028524425 KI Annotated Anodyne C[C@@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028524475 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccc2OC)cc1 ZINC000028524498 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(F)c(F)c2)cc1 ZINC000028524662 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccc2F)cc1 ZINC000028525204 KI Annotated Anodyne CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCN)c21 ZINC000028525221 KI Annotated Bother COc1cc(C(=O)O[C@H](C(=O)NCCNC(=O)[C@@H](OC(=O)c2cc(OC)cc3c(C)cccc23)[C@]2(C)CO2)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000028525416 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)NCCC3)cc1 ZINC000028525469 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1 ZINC000028525571 KI Annotated Anodyne C/C(=C\c1cc(C)ccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000028525814 KI Annotated Anodyne C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@@H](NC(=O)Oc2ccccc2)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O ZINC000028525947 KI Annotated Anodyne C[C@@H](OCc1ccccc1)[C@H]1NC(=O)[C@@H](NC(=O)Oc2ccccc2)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O ZINC000028525948 KI Annotated Anodyne CCOC(=O)/C1=C/[C@H]2[C@@H](C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C ZINC000028526461 KI Annotated Anodyne C/C(=C\c1ncccc1C)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000028526600 KI Annotated Anodyne CC/C=C/C=C/C(=O)N/C=C/C[C@H](O)C[C@H]1C[C@H](OC(C)=O)C[C@H](Cc2cccc3c2C(=O)OC(C)(C)O3)O1 ZINC000028526879 KI Annotated Anodyne CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN6CCC[C@@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000028526956 KI Annotated Mild CCCN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2cc(/C=C/CN3CCC(C(F)(F)F)CC3)ccc2C1 ZINC000028527028 KI Annotated Anodyne CCOC(=O)CN1CCCC[C@@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 ZINC000028527361 KI Annotated Anodyne CCOC(=O)CN1CCCC[C@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 ZINC000028527362 KI Annotated Anodyne COc1cc(-c2cc(SC)n(-c3nc(N4CCCCC4)nc(N4CCCCC4)n3)n2)cc(OC)c1OC ZINC000028527429 KI Annotated Anodyne CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN6CCC[C@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000028527821 KI Annotated Mild C[C@@H](NS(C)(=O)=O)c1ccc(C(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028527958 KI Annotated Anodyne C[C@H](NS(C)(=O)=O)c1ccc(C(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028527959 KI Annotated Anodyne CC(C)N1C(=O)C(=O)N=C1/N=C(/N=C(\O)OCCOCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000028528243 KI Annotated Mild C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2[C@@](C)(O)c2ccccc2F)cc1 ZINC000028528681 KI Annotated Anodyne C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2[C@](C)(O)c2ccccc2F)cc1 ZINC000028528682 KI Annotated Anodyne COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCc3ccncc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O ZINC000028530294 KI Annotated Anodyne C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530831 KI Annotated Mild C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530833 KI Annotated Mild CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)(C)C ZINC000028530976 KI Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)(C)C ZINC000028530978 KI Annotated Reactive C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028536328 KI Annotated Mild in-vitro biogenic CCNC(=O)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028563018 KI Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028563020 KI Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028563048 KI Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028563050 KI Annotated Reactive O=C(NCC1CC1)[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1 ZINC000028564695 KI Annotated Anodyne O=C(NCC1CC1)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1 ZINC000028564697 KI Annotated Anodyne N#Cc1ccc(Cn2cnnc2CN(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccc3ccccc3n2)cc1 ZINC000028564734 KI Annotated Mild C[C@@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O ZINC000028565298 KI Annotated Clean C[C@H](O)[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O ZINC000028565404 KI Annotated Clean CCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028565476 KI Annotated Reactive CCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028565478 KI Annotated Reactive C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O ZINC000028565494 KI Annotated Clean C[C@@H](O)[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O ZINC000028565624 KI Annotated Clean CC(=O)CCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028566937 KI Annotated Anodyne CC(=O)CCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028566939 KI Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)OCc1ccccc1 ZINC000028567120 KI Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)OCc1ccccc1 ZINC000028567122 KI Annotated Anodyne O=C(O)CCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028567810 KI Annotated Anodyne O=C(O)CCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028567811 KI Annotated Anodyne Oc1n[nH]c([C@@H]2C[C@@]3(c4ccccc4)N[C@@H]2CC[C@@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)n1 ZINC000028568368 KI Annotated Anodyne COc1ccc([C@@H](CC(=O)O)Cc2csc(CCCCNc3cc(N4CCOCC4)ccn3)n2)cn1 ZINC000028568816 KI Annotated Anodyne COc1ccc([C@H](CC(=O)O)Cc2csc(CCCCNc3cc(N4CCOCC4)ccn3)n2)cn1 ZINC000028568817 KI Annotated Anodyne CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3)c(=O)[nH]2)ccc1C ZINC000028568932 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1ccc[n+]([O-])c1 ZINC000028569056 KI Annotated Anodyne CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1ccc[n+]([O-])c1 ZINC000028569057 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCc1c[nH]cn1 ZINC000028569256 KI Annotated Anodyne CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCc1c[nH]cn1 ZINC000028569257 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1ncc[nH]1 ZINC000028569263 KI Annotated Anodyne CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1ncc[nH]1 ZINC000028569264 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1c[nH]cn1 ZINC000028569266 KI Annotated Anodyne CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1c[nH]cn1 ZINC000028569267 KI Annotated Anodyne O=C(NCc1cccnc1)[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CC1 ZINC000028569279 KI Annotated Anodyne O=C(NCc1cccnc1)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CC1 ZINC000028569280 KI Annotated Anodyne CC(C)c1ncc(COCCCCc2nnn[nH]2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569428 KI Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)c4cccs4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028569501 KI Annotated Mild CSCC[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@H](CCSC)C(=O)O)CSC2=S)C1 ZINC000028569648 KI Annotated Anodyne CSCC[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@@H](CCSC)C(=O)O)CSC2=S)C1 ZINC000028569649 KI Annotated Anodyne CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(CC)c5c4F)CC3)c(=O)[nH]2)ccc1C ZINC000028569679 KI Annotated Anodyne COc1ccc(CC(=O)OC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N32)N4C)cc1 ZINC000028569739 KI Annotated Mild COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028570224 KI Annotated Mild O=C(O)CCCCN1CSC(=S)N(CCCCCCN2CN(CCCCC(=O)O)CSC2=S)C1 ZINC000028570394 KI Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)Cc4ccc(F)cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028570583 KI Annotated Mild CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)CCc4cc(Cl)ccc43)CC2)C1 ZINC000028572228 KI Annotated Anodyne Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1 ZINC000028635435 KI Annotated Anodyne Nc1nc(N2CCN3C[C@@H](CN(Cc4ccc(F)cc4F)Cc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 ZINC000028636007 KI Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C=C1[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N1[C@H]2CN1C(=O)c2ccccc2C1=O)N3C ZINC000028637186 KI Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C=C1[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N1[C@H]2CN1C(=O)c2ccccc2[C@@H]1O)N3C ZINC000028637189 KI Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C=C1[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N1[C@H]2CN1C(=O)c2ccccc2[C@H]1O)N3C ZINC000028637192 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)C(=O)CC[C@]2(C)C1=CC(=O)O[C@H]2c1ccoc1 ZINC000028637419 KI Annotated Mild COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(Cc2cncn2Cc2ccc(OC)cc2)CC1 ZINC000028637714 KI Annotated Anodyne O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21 ZINC000028638770 KI Annotated Anodyne CCCCOC(=O)c1cc2c([nH]c3ccc(OC)cc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 ZINC000028639504 KI Annotated Mild CCCCOC(=O)c1cc2c([nH]c3ccc(F)cc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 ZINC000028639808 KI Annotated Mild CN[C@H]1[C@@H](O[C@H]2c3cc4ccccc4cc3[C@H]3[C@@H]2CC[C@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O ZINC000028639950 KI Annotated Mild CN[C@H]1[C@@H](O[C@@H]2c3cc4ccccc4cc3[C@@H]3[C@H]2CC[C@@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O ZINC000028639953 KI Annotated Mild CCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(=O)CCl)=CC3=O)n1 ZINC000028640092 KI Annotated Reactive CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2c1 ZINC000028640806 KI Annotated Anodyne CN(C)c1ccc(/C=C/c2cnc(OCCOCCOCCF)c(I)c2)cc1 ZINC000028643290 KI Annotated Clean O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000028643591 KI Annotated Mild O=C1O/C(=C\Cn2cc(-c3cccs3)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000028644127 KI Annotated Anodyne O=C1O/C(=C\Cn2cc(C#Cc3ccccc3)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000028644468 KI Annotated Mild COC(=O)[C@@H]1Cc2c[nH]c3c(cccc23)-c2ccc(cc2OC)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1 ZINC000028652930 KI Annotated Anodyne CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@H]1[C@H]3C=C4C5=[N+](CC[C@H]4O[C@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000028655527 KI Annotated Clean CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@H]1[C@H]3C=C4C5=[N+](CC[C@H]4O[C@@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000028655530 KI Annotated Clean CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 ZINC000028656182 KI Annotated Mild C=C/C(C)=C\C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CCC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000028703364 KI Annotated Anodyne in-vitro biogenic C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCCCC)C[C@@H]12)[C@@H](OC)O[C@H]3OC(C)=O ZINC000028703373 KI Annotated Anodyne CCNC(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705608 KI Annotated Anodyne CCNC(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705611 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(OC)c1 ZINC000028705633 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(OC)c1 ZINC000028705636 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H]3CCCO3)CC2)c(OC)c1 ZINC000028705639 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H]3CCCO3)CC2)c(OC)c1 ZINC000028705642 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c(OC)c1 ZINC000028705645 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c(OC)c1 ZINC000028705649 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C[C@@H]3CCCN3)CC2)c(OC)c1 ZINC000028705659 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C[C@@H]3CCCN3)CC2)c(OC)c1 ZINC000028705662 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)CN3CCCC3)CC2)c(OC)c1 ZINC000028705689 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)CN3CCCC3)CC2)c(OC)c1 ZINC000028705693 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C[C@@H]3CCCN3)CC2)c(OC)c1 ZINC000028705702 KI Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C[C@@H]3CCCN3)CC2)c(OC)c1 ZINC000028705705 KI Annotated Anodyne COC(=O)N(C)[C@@H](C)C(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705740 KI Annotated Anodyne COC(=O)N(C)[C@@H](C)C(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705743 KI Annotated Anodyne COC(=O)N[C@@H]1CCN(C(=O)N2CCN(n3c([C@@H](C)N(C(=O)Nc4ccc(F)cc4)c4ccc(OC)cc4OC)nc4ccccc4c3=O)CC2)C1 ZINC000028705766 KI Annotated Anodyne COC(=O)N[C@@H]1CCN(C(=O)N2CCN(n3c([C@H](C)N(C(=O)Nc4ccc(F)cc4)c4ccc(OC)cc4OC)nc4ccccc4c3=O)CC2)C1 ZINC000028705769 KI Annotated Anodyne COC(=O)N[C@H]1CCN(C(=O)N2CCN(n3c([C@@H](C)N(C(=O)Nc4ccc(F)cc4)c4ccc(OC)cc4OC)nc4ccccc4c3=O)CC2)C1 ZINC000028705772 KI Annotated Anodyne COC(=O)N[C@H]1CCN(C(=O)N2CCN(n3c([C@H](C)N(C(=O)Nc4ccc(F)cc4)c4ccc(OC)cc4OC)nc4ccccc4c3=O)CC2)C1 ZINC000028705775 KI Annotated Anodyne CCN(CC)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@H](NC(=O)CN(CC)CC)C(C)(C)O2 ZINC000028705841 KI Annotated Bother CCN(CC)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@@H](NC(=O)CN(CC)CC)C(C)(C)O2 ZINC000028705844 KI Annotated Bother COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NC3CCCCC3)c(C(=O)O)c1O)CC2 ZINC000028706009 KI Annotated Mild CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccccc2OC(F)(F)F)[C@@H]1O ZINC000028706660 KI Annotated Anodyne Cc1ccccc1S(=O)(=O)/N=C(\O)OC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 ZINC000028706978 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2[C@@H](OC(=O)c2ccccc2)[C@@](C)(O)[C@H]1C)OCO3 ZINC000028707396 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=O)C(OC)=C(OC)C=C2[C@@H](OC(=O)c2ccccc2)[C@@](C)(O)[C@H]1C)OCO3 ZINC000028707398 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1C2=CC(OC)=C(OC)C(=O)[C@@]23COc2c4c(cc(c23)[C@@H](OC(=O)c2ccccc2)[C@H](C)[C@]1(C)O)OCO4 ZINC000028707400 KI Annotated Mild C/C=C(\C)C(=O)O[C@@H]1C2=CC(OC)=C(OC)C(=O)[C@]23COc2c4c(cc(c23)[C@@H](OC(=O)c2ccccc2)[C@H](C)[C@]1(C)O)OCO4 ZINC000028707401 KI Annotated Mild CN(C)C(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)cc12 ZINC000028708669 KI Annotated Anodyne NC(=O)[C@H](Cc1ccc(Oc2c(Cl)cccc2Cl)cc1)NC(=O)Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000028708923 KI Annotated Bother COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NCCN5CCOCC5)nc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000028710606 KI Annotated Anodyne CCCCC#Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711150 KI Annotated Mild Cc1ccc(C#Cc2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)c(=O)[nH]c2=O)cc1 ZINC000028711157 KI Annotated Mild COc1c(C)cc(/C(=C/CCc2nnn(C)n2)C2=C[C@H](C)[C@@H](OC)C(C(=O)SC)=C2)cc1C(=O)SC ZINC000028711657 KI Annotated Mild COc1c(C)cc(/C(=C/CCc2nnn(C)n2)C2=C[C@H](C)[C@H](OC)C(C(=O)SC)=C2)cc1C(=O)SC ZINC000028711658 KI Annotated Mild COc1c(C)cc(/C(=C/CCc2nnn(C)n2)C2=C[C@@H](C)[C@@H](OC)C(C(=O)SC)=C2)cc1C(=O)SC ZINC000028711659 KI Annotated Mild COc1c(C)cc(/C(=C/CCc2nnn(C)n2)C2=C[C@@H](C)[C@H](OC)C(C(=O)SC)=C2)cc1C(=O)SC ZINC000028711660 KI Annotated Mild C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Cl)cc4Cl)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000028712708 KI Annotated Mild COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1 ZINC000028712799 KI Annotated Anodyne CCCCCCNC(=O)C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000028712888 KI Annotated Anodyne CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CN2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028714044 KI Annotated Anodyne CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN1CCN(CCC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028714049 KI Annotated Anodyne CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN1CCCN(CCC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028714050 KI Annotated Anodyne CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3)C1CC1 ZINC000028714053 KI Annotated Anodyne CCCN(CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3)CC(=O)n1c2c(ccc1=O)[C@@]13CC(C)=C[C@@H](C2)[C@H]1CCCN3 ZINC000028714054 KI Annotated Anodyne CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCN(C)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3 ZINC000028714071 KI Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000028714498 KI Annotated Anodyne C[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3C[C@]12OC3(C)C ZINC000028714519 KI Annotated Anodyne COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccc(Cl)cc2c1-c1cc(Br)c(OC)c(OC)c1 ZINC000028756321 KI Annotated Anodyne CCOc1cc2cc(C(=O)N3CCN(CCO)CC3)c(C(=O)OC)c(-c3cc(Br)c(OC)c(OC)c3)c2cc1OC ZINC000028756690 KI Annotated Anodyne COC(=O)c1c(C(=O)N2CCC(CO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 ZINC000028757180 KI Annotated Anodyne COC(=O)c1c(C(=O)N2CCC(=O)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 ZINC000028757375 KI Annotated Anodyne COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccc(C)cc2c1-c1cc(Br)c(OC)c(OC)c1 ZINC000028757783 KI Annotated Anodyne O=C(N[C@H]1CSCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)c1ccc(OP(=O)(O)O)cc1 ZINC000028758967 KI Annotated Anodyne CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1 ZINC000028762519 KI Annotated Anodyne CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1 ZINC000028762521 KI Annotated Anodyne Cn1cc(C(=O)O)c(=O)c2c3ccc(F)c(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3ncc21 ZINC000028762838 KI Annotated Bother CN(C)P1(N(C)C)=NP(N(C)C)(N(C)C)=NP(N(C)C)(N2CC2)=NP(N(C)C)(N(C)C)=N1 ZINC000028763321 KI Annotated Anodyne CCCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O ZINC000028763549 KI Annotated Mild CCC(CC)NC(=S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O ZINC000028763610 KI Annotated Mild CCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O ZINC000028764052 KI Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NC3CCC(C)CC3)c(C(=O)O)c1O)CC2 ZINC000028764188 KI Annotated Mild COc1ccc(NC(=S)N/N=C/c2cc3c(c(O)c2C(=O)O)-c2c(O)c4c(c(OC)c2CC3)C(=O)c2c(cc(O)c(C)c2O)C4=O)cc1 ZINC000028764224 KI Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)Oc3ccccc3)c(C(=O)O)c1O)CC2 ZINC000028764280 KI Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)Oc3ccccc3)c(C(=O)O)c1O)CC2 ZINC000028764449 KI Annotated Reactive COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)Nc3ccccc3)c(C(=O)O)c1O)CC2 ZINC000028764903 KI Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)Nc3ccccc3)c(C(=O)O)c1O)CC2 ZINC000028764923 KI Annotated Reactive COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)NC3CCCCC3)c(C(=O)O)c1O)CC2 ZINC000028765129 KI Annotated Reactive CC(C)(C)NC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000028765134 KI Annotated Mild CC(C)(C)NC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000028765136 KI Annotated Mild CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H]2COC1=N2 ZINC000028765274 KI Annotated Anodyne in-vitro CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H]2COC1=N2 ZINC000028765278 KI Annotated Anodyne CC(C)(C)NC(=O)[C@H](c1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000028767058 KI Annotated Mild CC(C)(C)NC(=O)[C@@H](c1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000028767060 KI Annotated Mild CCCCN(CCCC)[C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1 ZINC000028770752 KI Annotated Mild CCCCN(CCCC)[C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]1C[C@H](CC(C)=O)C(=O)O1 ZINC000028770754 KI Annotated Mild O=C(O)C[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1ccc(-c2ccccc2)cc1 ZINC000028770884 KI Annotated Anodyne O=C(O)C[C@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1ccc(-c2ccccc2)cc1 ZINC000028770886 KI Annotated Anodyne CN(CC(=O)N[C@@H](CC(=O)O)c1cc(Cl)cc(Cl)c1)C(=O)c1ccc(NC(=O)NCc2ccccc2)o1 ZINC000028770978 KI Annotated Anodyne CN(CC(=O)N[C@H](CC(=O)O)c1cc(Cl)cc(Cl)c1)C(=O)c1ccc(NC(=O)NCc2ccccc2)o1 ZINC000028770979 KI Annotated Anodyne CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1CC(=O)OC ZINC000028771441 KI Annotated Anodyne CCN(CCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000028814971 KI Annotated Mild CCN(CCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000028814973 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccc(C(F)(F)F)o2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815025 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(C(F)(F)F)o2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815027 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ocnc2-c2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815037 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ocnc2-c2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815039 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815059 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815061 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815099 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815101 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2cccc3cccnc23)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815140 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2cccc3cccnc23)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815142 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)OCc3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815551 KI Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)OCc3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815553 KI Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccc2Cl)CC1 ZINC000028815662 KI Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccc2Cl)CC1 ZINC000028815664 KI Annotated Mild O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1 ZINC000028815666 KI Annotated Reactive O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1)N/N=C/c1ccccc1 ZINC000028815800 KI Annotated Reactive Cn1cncc1CN1C[C@@H](N(Cc2ccccc2F)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815836 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815838 KI Annotated Mild COc1ccc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815842 KI Annotated Mild COc1ccc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815844 KI Annotated Mild CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815848 KI Annotated Mild CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815850 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccccc2F)S(=O)(=O)c2cccc3nsnc23)Cc2cc(C#N)ccc21 ZINC000028815852 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)S(=O)(=O)c2cccc3nsnc23)Cc2cc(C#N)ccc21 ZINC000028815854 KI Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2Cl)Cc2cc(C#N)ccc21 ZINC000028815862 KI Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2Cl)Cc2cc(C#N)ccc21 ZINC000028815864 KI Annotated Mild Cc1c(S(=O)(=O)N(Cc2cc(Br)ccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815926 KI Annotated Mild Cc1c(S(=O)(=O)N(Cc2cc(Br)ccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815928 KI Annotated Mild C/C=C/CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816016 KI Annotated Anodyne C/C=C/CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816018 KI Annotated Anodyne C=C(C)CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816020 KI Annotated Mild C=C(C)CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816022 KI Annotated Mild C=C(Br)CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816024 KI Annotated Mild C=C(Br)CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816026 KI Annotated Mild C=C(Cl)CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816027 KI Annotated Mild C=C(Cl)CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816029 KI Annotated Mild Cn1cnc(CN2C[C@@H](N(Cc3ccc(S(C)(=O)=O)cc3)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816081 KI Annotated Anodyne Cn1cnc(CN2C[C@H](N(Cc3ccc(S(C)(=O)=O)cc3)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816083 KI Annotated Anodyne Cn1cnc(CN2C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c3ccccn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816085 KI Annotated Anodyne Cn1cnc(CN2C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c3ccccn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816087 KI Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2c1 ZINC000028817468 KI Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2c1 ZINC000028817470 KI Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3Cl)SCC(=O)N5)C4)c2c1 ZINC000028817475 KI Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3Cl)SCC(=O)N5)C4)c2c1 ZINC000028817476 KI Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C(F)(F)F)SCC(=O)N5)C4)c2n1 ZINC000028817481 KI Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C(F)(F)F)SCC(=O)N5)C4)c2n1 ZINC000028817482 KI Annotated Anodyne COc1cc(-c2nnc(Sc3ncnc4c(OC)c(OC)c(OC)cc34)s2)cc(OC)c1OC ZINC000028819721 KI Annotated Anodyne COc1cc(-c2nnc(Sc3ncnc4ccc(I)cc34)o2)cc(OC)c1OC ZINC000028819729 KI Annotated Anodyne COC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2Cl)cc1 ZINC000028819844 KI Annotated Anodyne COC(=O)[C@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2Cl)cc1 ZINC000028819846 KI Annotated Anodyne COC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2cccc(C)c2)cc1 ZINC000028819850 KI Annotated Anodyne COC(=O)[C@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2cccc(C)c2)cc1 ZINC000028819852 KI Annotated Anodyne CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2)cc1 ZINC000028819861 KI Annotated Anodyne CCOC(=O)[C@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2)cc1 ZINC000028819863 KI Annotated Anodyne CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2cccc(C)c2)cc1 ZINC000028819870 KI Annotated Anodyne CCOC(=O)[C@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2cccc(C)c2)cc1 ZINC000028819872 KI Annotated Anodyne CCOC(=O)COc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2cccc(C)c2)cc1 ZINC000028819874 KI Annotated Anodyne CC(C)C[C@@]1(C(=O)O)C[C@H](/C(O)=N/S(C)(=O)=O)[C@H](c2nccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000028822192 KI Annotated Mild CC(C)C[C@@]1(C(=O)O)C[C@H](/C(O)=N/S(C)(=O)=O)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000028822193 KI Annotated Mild C[C@@H](N[P@@](=O)(OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000028822363 KI Annotated Anodyne C[C@@H](N[P@](=O)(OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000028822364 KI Annotated Anodyne C[C@@H](N[P@@](=O)(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000028822369 KI Annotated Anodyne C[C@@H](N[P@](=O)(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000028822370 KI Annotated Anodyne CCc1ccc(/C=C2\SC(N[C@H](/C(O)=N/S(=O)(=O)c3cccc(C(=O)OC)c3)c3ccc(F)cc3)=NC2=O)o1 ZINC000028822374 KI Annotated Mild CCc1ccc(/C=C2\SC(N[C@H](/C(O)=N/S(=O)(=O)c3cccc(C(=O)O)c3)c3ccc(F)cc3)=NC2=O)o1 ZINC000028822375 KI Annotated Mild CCc1ccc(/C=C2\SC(N[C@H](CS(=O)(=O)/N=C(\O)c3ccccc3)c3ccccc3)=NC2=O)o1 ZINC000028822378 KI Annotated Mild COc1cc(-c2csc3c2C(N)=NC[C@@H]3/C=C/C(=O)NC2CCNCC2)ccc1NC(=O)c1cc2ccccc2n1C ZINC000028822579 KI Annotated Anodyne COc1cc(-c2csc3c2C(N)=NC[C@H]3/C=C/C(=O)NC2CCNCC2)ccc1NC(=O)c1cc2ccccc2n1C ZINC000028822580 KI Annotated Anodyne CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#CC(=O)O)cc2Cl)c(Cl)c1 ZINC000028823595 KI Annotated Mild CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NCC(=O)O ZINC000028823607 KI Annotated Mild O=C(O)CC#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1 ZINC000028823614 KI Annotated Mild COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccc(Cl)cc2)N1C(=O)OC ZINC000028823727 KI Annotated Anodyne CCOC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccccc2)N1C(=O)OCC ZINC000028823732 KI Annotated Anodyne CCOC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccc(F)cc2)N1C(=O)OCC ZINC000028823733 KI Annotated Anodyne CCOC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccccc2F)N1C(=O)OCC ZINC000028823734 KI Annotated Anodyne CCOC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccc(OC)cc2)N1C(=O)OCC ZINC000028823736 KI Annotated Anodyne CCOc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(C(=O)OCC(C)C)N1C(=O)OCC(C)C ZINC000028823739 KI Annotated Anodyne COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccc(-n4ccnc4)cc2)CC3)c1 ZINC000028823811 KI Annotated Anodyne CN(c1cc2cc(n1)CC[C@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O ZINC000028824423 KI Annotated Anodyne CN(c1cc2cc(n1)CC[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O ZINC000028824424 KI Annotated Anodyne Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)N5CCN(c6cccc(C(F)(F)F)c6)CC5)cs4)CC3)c(C)n2n1 ZINC000028824680 KI Annotated Anodyne O=C(c1ccccc1)c1ccc2[nH]c(NC(=O)c3csc(C4CCN(c5ccnc6ncnn56)CC4)n3)nc2c1 ZINC000028824698 KI Annotated Anodyne COc1nc(OC)nc(N2CCC(c3nc(C(=O)Nc4nc5cc(C(=O)c6ccsc6)ccc5[nH]4)cs3)CC2)n1 ZINC000028824713 KI Annotated Anodyne COC(=O)c1nc2nccc(N3CCC(c4nc(C(=O)Nc5nc6cc(C(=O)c7ccccc7)ccc6[nH]5)cs4)CC3)n2n1 ZINC000028824715 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1 ZINC000028825137 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1 ZINC000028825140 KI Annotated Anodyne C[C@H]1CN[C@H](C)CN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cnc(CN)s3)C[C@H]12 ZINC000028825143 KI Annotated Anodyne NCc1ncc([C@@]23CC[C@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@@H]2C3)s1 ZINC000028825146 KI Annotated Anodyne NCc1ncc([C@]23CC[C@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1 ZINC000028825147 KI Annotated Anodyne C[C@H]1CN[C@H](C)CN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@@]2(c3cnc(CN)s3)C[C@@H]12 ZINC000028825148 KI Annotated Anodyne C[C@H]1CN[C@H](C)CN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@]2(c3cnc(CN)s3)C[C@H]12 ZINC000028825149 KI Annotated Anodyne C[C@H]1CN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)[C@H]2CC[C@@]3(c4cnc(CN)s4)C[C@@H]23)[C@H](C)CN1 ZINC000028825150 KI Annotated Anodyne C[C@H]1CN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)[C@H]2CC[C@]3(c4cnc(CN)s4)C[C@H]23)[C@H](C)CN1 ZINC000028825151 KI Annotated Anodyne N/C(=N/C(=O)Cc1c(-c2ccccc2Cl)csc1-c1ccc(C(=O)NCC(F)(F)F)cc1)NCCCO ZINC000028826088 KI Annotated Mild CCCNC(=O)c1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)N/C(N)=N/CCCO)cc1 ZINC000028826089 KI Annotated Mild COC(=O)[C@H](C)NCc1cc2ccccc2c(-c2c(O)c(CN[C@@H](C)C(=O)OC)cc3ccccc23)c1O ZINC000028861954 KI Annotated Clean O=C1C=C(/C=C/c2ccc(O)c(O)c2)O[C@@]12C(c1cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o1)=Cc1cc(O)c(O)cc12 ZINC000028861967 KI Annotated Mild in-vitro O=C1C=C(/C=C/c2ccc(O)c(O)c2)O[C@]12C(c1cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o1)=Cc1cc(O)c(O)cc12 ZINC000028861969 KI Annotated Mild in-vitro CCc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864112 KI Annotated Anodyne CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(Cl)cc1)C2 ZINC000028864117 KI Annotated Anodyne CSc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864121 KI Annotated Anodyne CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C(F)(F)F)cc1)C2 ZINC000028864124 KI Annotated Anodyne Cc1cc(Cl)ccc1CN1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1 ZINC000028864141 KI Annotated Anodyne Cc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864144 KI Annotated Anodyne CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C ZINC000028867151 KI Annotated Anodyne COc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 ZINC000028867607 KI Annotated Bother O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028868157 KI Annotated Bother CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 ZINC000028868330 KI Annotated Bother CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 ZINC000028868334 KI Annotated Bother CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccc(C(=N)N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O ZINC000028869549 KI Annotated Anodyne CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccc(C(=N)N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O ZINC000028869553 KI Annotated Anodyne CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1 ZINC000028872657 KI Annotated Clean O=C(SC[C@@H](CN1CCCCC1)SS[C@@H](CSC(=O)N1CCOCC1)CN1CCCCC1)N1CCOCC1 ZINC000028872722 KI Annotated Reactive O=C(SC[C@H](CN1CCCCC1)SS[C@@H](CSC(=O)N1CCOCC1)CN1CCCCC1)N1CCOCC1 ZINC000028872728 KI Annotated Reactive O=C(SC[C@H](CN1CCCCC1)SS[C@H](CSC(=O)N1CCOCC1)CN1CCCCC1)N1CCOCC1 ZINC000028872737 KI Annotated Reactive O=C(SC[C@@H](CN1CCOCC1)SS[C@@H](CSC(=O)N1CCCCC1)CN1CCOCC1)N1CCCCC1 ZINC000028872990 KI Annotated Reactive O=C(SC[C@H](CN1CCOCC1)SS[C@@H](CSC(=O)N1CCCCC1)CN1CCOCC1)N1CCCCC1 ZINC000028872995 KI Annotated Reactive O=C(SC[C@H](CN1CCOCC1)SS[C@H](CSC(=O)N1CCCCC1)CN1CCOCC1)N1CCCCC1 ZINC000028873004 KI Annotated Reactive CCN(CC)C(=O)SC[C@@H](CN1CCOCC1)SS[C@@H](CSC(=O)N(CC)CC)CN1CCOCC1 ZINC000028873010 KI Annotated Reactive CCN(CC)C(=O)SC[C@H](CN1CCOCC1)SS[C@@H](CSC(=O)N(CC)CC)CN1CCOCC1 ZINC000028873015 KI Annotated Reactive CCN(CC)C(=O)SC[C@H](CN1CCOCC1)SS[C@H](CSC(=O)N(CC)CC)CN1CCOCC1 ZINC000028873024 KI Annotated Reactive CN1CCN(C[C@@H](CSC(=O)N2CCCCC2)SS[C@@H](CSC(=O)N2CCCCC2)CN2CCN(C)CC2)CC1 ZINC000028873029 KI Annotated Reactive CN1CCN(C[C@H](CSC(=O)N2CCCCC2)SS[C@@H](CSC(=O)N2CCCCC2)CN2CCN(C)CC2)CC1 ZINC000028873036 KI Annotated Reactive CN1CCN(C[C@@H](CSC(=O)N2CCCCC2)SS[C@H](CSC(=O)N2CCCCC2)CN2CCN(C)CC2)CC1 ZINC000028873041 KI Annotated Reactive COc1ccc(C)c(O[C@@H](CCN2CCC(n3c(=O)n(CS(C)(=O)=O)c4ccccc43)CC2)C(C)C)c1 ZINC000028874880 KI Annotated Anodyne COc1ccc(C)c(O[C@H](CCN2CCC(n3c(=O)n(CS(C)(=O)=O)c4ccccc43)CC2)C(C)C)c1 ZINC000028874885 KI Annotated Anodyne CC(C)N(CCCCOC/C(O)=N/S(=O)(=O)N1CCOCC1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000028875905 KI Annotated Mild CC1(C)Oc2ccc3c(O)cc(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000028876564 KI Annotated Anodyne CC1(C)Oc2ccc3c(O)cc(=O)oc3c2[C@@H](OC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000028876569 KI Annotated Anodyne CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1OCCO ZINC000028876734 KI Annotated Anodyne COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C[C@H](F)C[C@H]1C=N3)N=C[C@@H]1C[C@@H](F)CN1C2=O ZINC000028894145 KI Annotated Anodyne COc1cc2c(cc1OCCCCOc1cc3c(cc1OC)C(=O)N1C[C@H](F)C[C@H]1C=N3)N=C[C@@H]1C[C@@H](F)CN1C2=O ZINC000028894152 KI Annotated Anodyne CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2-c2nnn[nH]2)cc1 ZINC000028897140 KI Annotated Anodyne CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2Cc2nnn[nH]2)cc1 ZINC000028897159 KI Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](CC2CCCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C ZINC000028897447 KI Annotated Anodyne C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2cccc3cccnc23)cc1 ZINC000028898270 KI Annotated Anodyne C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(N)cccc2F)cc1 ZINC000028898783 KI Annotated Anodyne C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2N2CCOCC2)cc1 ZINC000028898886 KI Annotated Anodyne C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028899993 KI Annotated Mild C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028899998 KI Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900163 KI Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900168 KI Annotated Mild CN1C(=O)N=C(Nc2nc(Cc3ccc(OCc4ccccc4)cc3)c(Cc3ccc(O)cc3)s2)C1=O ZINC000028902205 KI Annotated Anodyne CC1(C)[C@]2(C(=O)O[C@@H]3c4c(ccc5ccc(=O)oc45)CC[C@@H]3OC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 ZINC000028902469 KI Annotated Anodyne CC1(C)[C@]2(C(=O)O[C@H]3CCc4ccc5ccc(=O)oc5c4[C@H]3OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 ZINC000028902475 KI Annotated Anodyne O=S(=O)(c1ccc(F)cc1)N1CCC(c2nc3n(n2)S(=O)(=O)c2ccccc2N3c2ccccc2)CC1 ZINC000028948548 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC(c3nc4n(n3)S(=O)(=O)c3ccccc3N4c3ccccc3)CC2)cc1 ZINC000028948552 KI Annotated Anodyne CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O ZINC000028949955 KI Annotated Anodyne CCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2 ZINC000028949973 KI Annotated Anodyne CCCN(c1cc2cc(c1)C(=O)N[C@@H](C(C)C)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O ZINC000028950010 KI Annotated Anodyne CN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(=O)(=O)CC(F)(F)F ZINC000028950030 KI Annotated Anodyne CN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(=O)(=O)C(F)(F)F ZINC000028950036 KI Annotated Anodyne C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 ZINC000028950749 KI Annotated Anodyne C[C@@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 ZINC000028950754 KI Annotated Anodyne CN1c2ccccc2[C@@H](N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951566 KI Annotated Mild CN1c2ccccc2[C@H](N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951567 KI Annotated Mild N#Cc1ccc(Cn2cncc2CN2CCCN([C@@H]3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1 ZINC000028951587 KI Annotated Mild N#Cc1ccc(Cn2cncc2CN2CCCN([C@H]3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1 ZINC000028951589 KI Annotated Mild O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2cc(N3CC(O)C3)ncn2)cc1 ZINC000028953218 KI Annotated Anodyne Cc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)c4ccc(-c5ccc(Cl)s5)s4)C3)CC2)n1 ZINC000028956097 KI Annotated Anodyne O=C(N1CC[C@H](CNS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1)N1CCC[C@H]1CN1CCCC1 ZINC000028956111 KI Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](OC(=O)C/C=C/c1ccc2c(c1)OCO2)C1=CCOC1=O ZINC000028956314 KI Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](OC(=O)C/C=C/c1ccc2c(c1)OCO2)C1=CCOC1=O ZINC000028956320 KI Annotated Mild COc1ccccc1-c1c(CN[C@@H](CCSC)C(=O)O)cccc1NC(=O)C[C@H]1COc2ncccc2O1 ZINC000028957523 KI Annotated Anodyne COc1ccccc1-c1c(CN[C@H](CCSC)C(=O)O)cccc1NC(=O)C[C@@H]1COc2ncccc2O1 ZINC000028957525 KI Annotated Anodyne COc1ccccc1-c1c(CN[C@H](CCSC)C(=O)O)cccc1NC(=O)C[C@H]1COc2ncccc2O1 ZINC000028957527 KI Annotated Anodyne COc1ccccc1-c1c(CN[C@@H](CCSC)C(=O)O)cccc1NC(=O)C[C@@H]1COc2ncccc2O1 ZINC000028957533 KI Annotated Anodyne CC(C)c1c(C(=O)N2CCC[C@H](N3CC[C@@H]4C=CC=C[C@@H]4C3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O ZINC000028958619 KI Annotated Anodyne CC(C)c1c(C(=O)N2CCC[C@H](N3CC[C@H]4C=CC=C[C@@H]4C3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O ZINC000028958624 KI Annotated Anodyne C#CCn1cc(C(=O)NCCCOC(=O)[C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000028962275 KI Annotated Mild CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(=O)CCCNC(=O)OC(C)(C)C)c3)oc2c1 ZINC000028966432 KI 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)Nc1ccccc1)OC3=O ZINC000028966722 KI 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)Nc1cccc(O)c1)OC3=O ZINC000028966747 KI 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)Nc1ccccc1O)OC3=O ZINC000028966752 KI Annotated Anodyne C[n+]1cccc(NC(=O)[C@@H]2CN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC2CC2)c1 ZINC000028968221 KI Annotated Anodyne C[n+]1cccc(NC(=O)[C@H]2CN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC2CC2)c1 ZINC000028968226 KI Annotated Anodyne Cc1nnc(-c2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2)o1 ZINC000028969364 KI Annotated Anodyne O=C(c1ccc(Br)cc1NS(=O)(=O)c1c(Cl)nc2sccn12)N1CCCCC1 ZINC000028969429 KI Annotated Anodyne Cc1c(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)cnn1-c1ccccc1 ZINC000028969434 KI Annotated Anodyne C[C@H]1[C@@H](CO)O[C@@H](O[C@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O)[C@@H](C)N)[C@@H](N)CO)[C@H](O)[C@H]1O ZINC000028972983 KI Annotated Anodyne C[C@@H]1[C@@H](CO)O[C@@H](O[C@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O)[C@@H](C)N)[C@@H](N)CO)[C@H](O)[C@H]1O ZINC000028972987 KI Annotated Anodyne COC(=O)c1cc2c(c(O)c1[C@@H](C)OC(C)=O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O ZINC000028973492 KI Annotated Clean in-vivo COC(=O)c1cc2c(c(O)c1[C@H](C)OC(C)=O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O ZINC000028973497 KI Annotated Clean in-vivo CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O ZINC000028974061 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@H]2/C=C(/C)C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C/C=C(\C)[C@@H](OC(C)=O)[C@]21OC(C)=O ZINC000028974966 KI Annotated Mild CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975333 KI Annotated Anodyne C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1ccc(Cl)nc1N)N(C=O)Cc1ccc(Cl)nc1N ZINC000028976165 KI Annotated Reactive CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000028979531 KI Annotated Anodyne CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000028979537 KI Annotated Anodyne CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)cc3)C2=O)c(F)c1 ZINC000028979549 KI Annotated Anodyne CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)cc3)C2=O)c(F)c1 ZINC000028979552 KI Annotated Anodyne CCc1c(Cc2cc(C)cc(C)c2)n(COCc2ccc(I)cc2)c(=O)[nH]c1=O ZINC000029037408 KI Annotated Anodyne CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCCS(C)(=O)=O)c1 ZINC000029038850 KI Annotated Anodyne CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2c(c(=O)n1-c1ccc(C#N)cc1)CCCN2C ZINC000029038862 KI Annotated Mild O=C(NCc1ccnc2ccccc12)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1 ZINC000029039007 KI Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4c(-c5cc(OC)c(O)c6c5C[C@H]5[C@H]7C=C(OC)C(=O)C[C@@]67CCN5C)cc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000029042084 KI Annotated Mild in-vitro biogenic COC1=C[C@@H]2[C@@H]3Cc4cc(-c5cc6c(c(O)c5OC)[C@@]57CCN(C)[C@@H](C6)[C@H]5C=C(OC)C(=O)C7)c(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000029042255 KI Annotated Mild COc1c(C)c(O)c2c(c1O)[C@@H]1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COCc4ccccc4)N3[C@@H](C#N)[C@H](C2=O)N1C)OCO5 ZINC000029042380 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000029042558 KI Annotated Mild COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)Cc2ccccc2)cc1OC ZINC000029043119 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)N[C@@H](C)C(C)(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029043731 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)N[C@H](C)c4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029043749 KI Annotated Anodyne C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)[C@@H]2CCCN2C(=O)c2cccnc2)C1 ZINC000029043801 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)N(C)Cc4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029043888 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)N[C@@H](C)c4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029043891 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC4CCCCC4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029044021 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)N[C@H](CN(C)C)c4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045461 KI Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)N[C@H](C)C(C)(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029046060 KI Annotated Anodyne CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)c4cc(F)ccc4F)cnc3OC(C)(C)[C@H]2O)cc1 ZINC000029055539 KI Annotated Anodyne O=C(CN1C(=O)C(=O)c2cc(Br)cc(Br)c21)c1ccc(Br)cc1 ZINC000029057633 KI Annotated Anodyne O=C(CN1C(=O)C(=O)c2cc(Br)cc(Br)c21)c1cccc(Br)c1 ZINC000029057778 KI Annotated Anodyne CC/N=c1/cc2oc3cc(NCCC(=O)NCCCC[C@@H](NC(C)=O)C(=O)OC)c4ccccc4c3nc-2cc1C ZINC000029059158 KI Annotated Bother CC/N=c1/cc2oc3cc(NCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)OC)c4ccccc4c3nc-2cc1C ZINC000029059165 KI Annotated Bother CCOC(=O)c1cccc(NC(=O)Nc2cc3c(cc2Cl)nc(O)n2nc(C(=O)OCC)c(C(=O)OCC)c32)c1 ZINC000029059574 KI Annotated Anodyne Cc1ccc(CN2CCc3c(c(=O)n(C[C@@H]4NCCc5ccccc54)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000029060462 KI Annotated Anodyne Cc1ccc(CN2CCc3c(c(=O)n(C[C@H]4NCCc5ccccc54)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000029060467 KI Annotated Anodyne CNCCNc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1 ZINC000029060715 KI Annotated Anodyne CCOC(=O)c1ccc(NC(=O)Nc2cc3c(cc2Cl)nc(O)n2nc(C(=O)OCC)c(C(=O)OCC)c32)cc1 ZINC000029061481 KI Annotated Anodyne COC(=O)c1c(-c2ccc(CO)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1 ZINC000029063484 KI Annotated Anodyne COc1c(N2CCc3ccccc3[C@@H]2C(=O)NC(C)(C)C)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000029123085 KI Annotated Bother COc1c(N2CCc3ccccc3[C@H]2C(=O)NC(C)(C)C)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000029123086 KI Annotated Bother COc1c(N2CCC(O)(c3ccc(Cl)cc3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000029123714 KI Annotated Bother N[C@@H](CO)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 ZINC000029125446 KI Annotated Anodyne N[C@H](CO)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 ZINC000029125447 KI Annotated Anodyne COc1cc(C(=O)Nc2c(OS(=O)(=O)c3ccc(C)cc3)c3ccccc3oc2=O)cc(OC)c1OC ZINC000029125528 KI Annotated Anodyne CCN(CC)c1ccc2cc(C(=O)NCCCCNC(=O)CCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)c(=O)oc2c1 ZINC000029125600 KI Annotated Anodyne COc1cc2c(cc1OCCN1CCOCC1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029125993 KI Annotated Bother O=S(=O)(c1ccccc1Br)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1 ZINC000029126030 KI Annotated Anodyne O=S(=O)(c1ccccc1Br)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1 ZINC000029126031 KI Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CCC[C@@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000029126070 KI Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000029126071 KI Annotated Anodyne O=C(O)CC[C@@H]1CC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21 ZINC000029128581 KI Annotated Anodyne O=C(O)CC[C@H]1CC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21 ZINC000029128582 KI Annotated Anodyne COP(=O)(N[C@H]1CO[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC ZINC000029128951 KI Annotated Anodyne CC(C)(C)[C@@H]1CCNC(=O)[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129131 KI Annotated Anodyne CC(C)(C)[C@H]1CCNC(=O)[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129132 KI Annotated Anodyne CC(C)(C)[C@@H]1CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129133 KI Annotated Anodyne CC(C)(C)[C@H]1CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129134 KI Annotated Anodyne CN1CCC(N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1 ZINC000029129157 KI Annotated Anodyne CCN(CC)C1CN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1 ZINC000029129201 KI Annotated Anodyne CN1CC[C@@H](N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1 ZINC000029129254 KI Annotated Anodyne CN1CC[C@H](N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1 ZINC000029129256 KI Annotated Anodyne COc1ccc(-c2cn(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000029130485 KI Annotated Anodyne COc1ccc(-c2cn(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1N ZINC000029130500 KI Annotated Anodyne COc1ccc(-c2cn(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] ZINC000029130589 KI Annotated Bother CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1 ZINC000029130638 KI Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1 ZINC000029130641 KI Annotated Anodyne COc1ccc(-c2cn(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000029130665 KI Annotated Anodyne COc1cc(NC(=O)n2cc(-c3ccc(O)cc3)n(-c3cc(OC)c(OC)c(OC)c3)c2=O)cc(OC)c1OC ZINC000029130670 KI Annotated Anodyne C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cn2cccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000029131849 KI Annotated Mild C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000029132326 KI Annotated Mild CCOC(=O)CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1 ZINC000029132328 KI Annotated Anodyne C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN([C@@H](C)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000029132786 KI Annotated Mild CCOC(=O)[C@@H]1CCc2sc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c(C#N)c2C1 ZINC000029133818 KI Annotated Mild CCOC(=O)[C@H]1CCc2sc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c(C#N)c2C1 ZINC000029133819 KI Annotated Mild CN(C)CCNc1ccc(NCCCN(C)CCCNc2ccc(NCCN(C)C)c3c2C(=O)c2cnccc2C3=O)c2c1C(=O)c1ccncc1C2=O ZINC000029133987 KI Annotated Clean COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2noc(C)n2)cc1)C(C)(C)C ZINC000029134120 KI Annotated Reactive Cc1cccc(NCc2ccc3nc(NC4CCN(CCO)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134293 KI Annotated Anodyne CN(C)CCNc1ccc(NCCCN(C)CCCNc2ccc(NCCN(C)C)c3c2C(=O)c2ccncc2C3=O)c2c1C(=O)c1cnccc1C2=O ZINC000029134405 KI Annotated Clean Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CNc4ccccc4CCCO)cc32)n1 ZINC000029134515 KI Annotated Anodyne Cc1cc(C)cc(N(CCO)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134690 KI Annotated Anodyne N#CCCN(CCCCCCN(CCC#N)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O ZINC000029206082 KI Annotated Mild COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000029206149 KI Annotated Anodyne COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000029206153 KI Annotated Anodyne O=C1[C@H](CCc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1 ZINC000029207323 KI Annotated Anodyne Cc1ccc(C)c2nc3c(C(=O)NCCNCCNCCNC(=O)c4cccc5nc6c(C)ccc(C)c6nc45)cccc3nc12 ZINC000029209255 KI Annotated Bother C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)CCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000029209954 KI Annotated Bother N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(OCCO)c1 ZINC000029212240 KI Annotated Mild Cc1cccc2nc3cccc(C(=O)NCCNCCCNCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12 ZINC000029212257 KI Annotated Bother O=[S@]1CC2(CCN(C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21 ZINC000029222703 KI Annotated Anodyne O=[S@@]1CC2(CCN(C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21 ZINC000029222708 KI Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029225795 KI Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029225800 KI Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029225806 KI Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029225814 KI Annotated Anodyne CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)[C@@H](N)CCCCN)c1=O ZINC000029225836 KI Annotated Anodyne CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)[C@H](N)CCCCN)c1=O ZINC000029225842 KI Annotated Anodyne O=C(c1ccc(Cl)s1)N1CCN(c2ccc(N(Cc3c[nH]cn3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000029231131 KI Annotated Anodyne CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231214 KI Annotated Bother CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231221 KI Annotated Bother CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231577 KI Annotated Bother CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231583 KI Annotated Bother COc1cc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O)cc(Br)c1O ZINC000029236426 KI Annotated Mild COc1cc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O)cc(Br)c1O ZINC000029236433 KI Annotated Mild C[C@@H](OC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000029242965 KI Annotated Reactive C[C@H](OC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000029242973 KI Annotated Reactive C[C@@H](OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000029242981 KI Annotated Reactive C[C@H](OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000029242988 KI Annotated Reactive CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249394 KI Annotated Bother CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249401 KI Annotated Bother C=CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]21C(=O)N4C ZINC000029340028 KI Annotated Mild C=CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000029340031 KI Annotated Mild COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2ncc[nH]2)c2ccc(OC(F)(F)F)cc2)[C@H]1O ZINC000029395510 KI Annotated Clean COc1ccc(CSc2c(F)c(N3CCN(C)CC3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1 ZINC000029396554 KI Annotated Anodyne CN(CCCn1c(N)nc2cc(Br)ccc21)CCCn1c(N)nc2cc(Br)ccc21 ZINC000029399515 KI Annotated Anodyne COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(OC(F)(F)F)cc2)[C@@H]1O ZINC000029399878 KI Annotated Clean COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(C(F)(F)F)cc2)[C@@H]1O ZINC000029400168 KI Annotated Bother CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](C3)N(COC(C)=O)C(=O)[C@@H]2CCCCC(=N)N)c1 ZINC000029401793 KI Annotated Anodyne CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](C3)N(C(=O)N(C)C)C(=O)[C@@H]2CCCCC(=N)N)c1 ZINC000029402596 KI Annotated Anodyne C[C@H](CNCCNC[C@@H](C)N1C(=O)c2cccc3c2c(cc2cc(F)cnc23)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000029404237 KI Annotated Bother CC(=O)N[C@H](CC(C)C)C(=O)N1[C@@H](C(=O)N/C=C\c2c[nH]c3cc(OCc4ccccc4)ncc23)CSC1(C)C ZINC000029404816 KI Annotated Anodyne CC(=O)N[C@H](CC(C)C)C(=O)N1[C@H](C(=O)N/C=C\c2c[nH]c3cc(OCc4ccccc4)ncc23)CSC1(C)C ZINC000029404819 KI Annotated Anodyne Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(CNc2nc3ccccc3s2)CC1 ZINC000029410466 KI Annotated Anodyne C/C(=N\O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/O)c3)S2(=O)=O)c1 ZINC000029410558 KI Annotated Mild C/C(=N\O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/O)c3)S2(=O)=O)c1 ZINC000029410561 KI Annotated Mild O=C1[C@H]2[C@H](C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl ZINC000029414005 KI Annotated Bother O=C1[C@@H]2[C@H](C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000029414008 KI Annotated Bother CC(=O)NCC(=O)N(CCCCCO)C1(C(=O)N/C=C\c2c[nH]c3cc(OCc4ccccc4)ncc23)CCN(Cc2ccccc2)CC1 ZINC000029415765 KI Annotated Anodyne COc1ccc(CN2Cc3c(n(CC(=O)c4ccccc4)c4cc(-c5ccccc5)nn4c3=O)C2=O)cc1 ZINC000029415906 KI Annotated Anodyne COC(=O)c1ccc(C(=O)Cn2c3c(c(=O)n4nc(-c5ccccc5)cc24)CN(C2CCCCC2)C3=O)cc1 ZINC000029417025 KI Annotated Anodyne NC1=NC2(CCCCC2)NC(Nc2ccc(CCc3ccc(NC4=NC5(CCCCC5)NC(N)=N4)cc3)cc2)=N1 ZINC000029468095 KI Annotated Anodyne COCCN(C)Cc1c(C(C)(C)C(=O)OC)nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n12 ZINC000029472846 KI Annotated Anodyne COc1ccc(CCN2C(C(=O)N(C)C)=C(c3ccc(OC)c(OC)c3)[C@H]3c4cc(OC)c(OC)cc4OC(=O)[C@@H]32)cc1OC ZINC000029476823 KI Annotated Anodyne COc1ccc(CCN2C(C(=O)N(C)C)=C(c3ccc(OC)c(OC)c3)[C@H]3c4cc(OC)c(OC)cc4OC(=O)[C@H]32)cc1OC ZINC000029476827 KI Annotated Anodyne C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 ZINC000029479606 KI Annotated Anodyne C[C@H](NC(=O)OC(C)(C)C)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 ZINC000029479609 KI Annotated Anodyne N=C(N)c1ccc2[nH]c(-c3cc(Cc4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1 ZINC000029479752 KI Annotated Anodyne O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1 ZINC000029480481 KI Annotated Anodyne O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl ZINC000029484797 KI Annotated Bother COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)CC(=O)CCNC2=O)cc1 ZINC000029486648 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)CC(=O)CCNC2=O)cc1 ZINC000029486651 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)CC(=O)CCNC2=O)cc1 ZINC000029486654 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)CC(=O)CCNC2=O)cc1 ZINC000029486657 KI Annotated Anodyne CO[C@@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCN1CCOCC1 ZINC000029487246 KI Annotated Anodyne CO[C@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCN1CCOCC1 ZINC000029487249 KI Annotated Anodyne O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cnc2ccccc2c1 ZINC000029488232 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000029544282 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000029544284 KI Annotated Anodyne COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)[C@H](O)Cc2c-3cc(OC)c(OC)c2OC)cc1O ZINC000029548406 KI Annotated Anodyne COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)[C@@H](O)Cc2c-3cc(OC)c(OC)c2OC)cc1O ZINC000029548410 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555753 KI Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555757 KI Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555760 KI Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555764 KI Annotated Mild CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc4sccc4s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029556329 KI Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc4ccsc4s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029556333 KI Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc4ccccc4s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029556559 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](/N=C(\O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029563275 KI Annotated Mild COc1c(Br)c2c(c(OC)c1OC)C(=O)c1c(Br)c(OC)c(OC)c(OC)c1C2=O ZINC000029564112 KI Annotated Clean COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@@H]7C[C@]78C6=CC(=O)c6ccccc68)cc54)[nH]c13)CCN2C(N)=O ZINC000029567401 KI Annotated Mild COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N31)N4C ZINC000029568187 KI Annotated Anodyne COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N13)N4C ZINC000029568189 KI Annotated Anodyne Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(C)(=O)=O)c1)C[C@@H]2C1CCCCC1 ZINC000029568252 KI Annotated Anodyne CC(=O)OCCCN(C)C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000029568963 KI Annotated Mild CN(C)CCCNc1nc(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1 ZINC000029569057 KI Annotated Mild COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](CO)O3)c(Cl)c2c1 ZINC000029571135 KI Annotated Bother Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCCCc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804541 KI Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCCCc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804542 KI Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCCCc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804543 KI Annotated Anodyne CCCNC(=O)[C@@]1(C)CO[C@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1 ZINC000299804657 KI Annotated Anodyne C=C(Cl)CN1C[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000299804913 KI Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O ZINC000299805078 KI Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@H]2C1=O ZINC000299805079 KI Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)O[C@H]1CI ZINC000299805833 KI Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CI)O[C@@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21 ZINC000299805834 KI Annotated Reactive CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CC[N@+]2(C(=O)CN)CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(O)nc2C4)CC1 ZINC000299806147 KI Annotated Bother CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CC[N@@+]2(C(=O)CN)CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(O)nc2C4)CC1 ZINC000299806148 KI Annotated Bother C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@](C)(O)CO6)C[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O ZINC000299806160 KI Annotated Anodyne C[C@H]1[C@@]2(O)[C@H](C=C3[C@@H]4CC[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C[C@@H]2C[C@H](O)[C@H]3C4=C[C@@H]5O[C@]6(CC[C@](C)(O)CO6)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]2(C)C7)O[C@]12CC[C@@](C)(O)CO2 ZINC000299806180 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1[C@@H]2CN(c3cc4c(cc3[N+](=O)[O-])c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@@H]21 ZINC000299806315 KI Annotated Bother CC(C)(C)OC(=O)N[C@H]1[C@@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)c3sc5ccccc5n34)C[C@@H]21 ZINC000299806529 KI Annotated Bother Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCC3CCCCC3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806581 KI Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC3CCCCC3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806582 KI Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC3CCCCC3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806583 KI Annotated Anodyne CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)[C@H]2[C@H](C(=O)O[C@@H]3C4=C(C)C5(CC5)[C@@](C)(O)C(=O)C4=CC3(C)C)[C@H]3CC[C@H]2O3)C(=O)[C@](C)(O)C12CC2 ZINC000299806847 KI Annotated Mild CN1CCN(CCC(=O)N[C@@H]2C[C@@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000299806863 KI Annotated Anodyne CN1CCN(CCC(=O)N[C@H]2C[C@@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000299806864 KI Annotated Anodyne CN1CCN(CCC(=O)N2CC[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 ZINC000299806887 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C/C=C/c4ccnc5ccccc45)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299807021 KI Annotated Mild CC[C@@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc(OC)cc4c3[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C)[C@H]65)c3[nH]c4ccccc4c3CC[N@+]([O-])(C2)C1 ZINC000299807832 KI Annotated Bother CC[C@@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc(OC)cc4c3[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C)[C@H]65)c3[nH]c4ccccc4c3CC[N@@+]([O-])(C2)C1 ZINC000299807833 KI Annotated Bother CC[C@@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc(OC)cc4c3[C@@]35CCN6CC=C[C@@](CC)([C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C)[C@H]65)c3[nH]c4ccccc4c3CC[N@+]([O-])(C2)C1 ZINC000299807834 KI Annotated Bother CC[C@@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc(OC)cc4c3[C@@]35CCN6CC=C[C@@](CC)([C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C)[C@H]65)c3[nH]c4ccccc4c3CC[N@@+]([O-])(C2)C1 ZINC000299807835 KI Annotated Bother CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@@H](C/C=C/c4ccc5ncccc5c4)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299807872 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](/C=C\Cc4ccnc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299807912 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](/C=C/Cc4ccnc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299807918 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](/C=C/Cc4ccnc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299807923 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](/C=C\Cc4ccnc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299807926 KI Annotated Mild CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000299808282 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](/C=C/Cc4cncc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299808391 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](/C=C/Cc4cncc5ccccc45)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299808392 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@@H](/C=C/Cc4cnc5ccccc5c4)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299808400 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)OCC[C@H](/C=C/Cc4cnc5ccccc5c4)CN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299808401 KI Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@@]45COC(C)(C)O[C@H]5[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000299808487 KI Annotated Mild C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@@]45COC(C)(C)O[C@H]5[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000299808489 KI Annotated Mild CCC1=C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3C[N@@+](CC(=O)N3CCC[C@H]3C(=O)OC)(C1)C2 ZINC000299808510 KI Annotated Mild CCC1=C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3C[N@+](CC(=O)N3CCC[C@H]3C(=O)OC)(C1)C2 ZINC000299808511 KI Annotated Mild CN1CCN(CC(=O)N[C@@H]2C[C@@]3(N4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000299808760 KI Annotated Anodyne CN1CCN(CC(=O)N[C@H]2C[C@@]3(N4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000299808761 KI Annotated Anodyne C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CO)c1ccc(F)cc1F ZINC000299809059 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@@H](C/C=C/c4cnc5ccccc5c4)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299809105 KI Annotated Mild CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 ZINC000299809115 KI Annotated Anodyne CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 ZINC000299809116 KI Annotated Anodyne CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@H](C)C(=O)O)O3)O2)O1 ZINC000299809117 KI Annotated Anodyne CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@H]([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)[C@H]([C@H](C)[C@H](OC)[C@H](C)C(=O)O)O3)O2)O1 ZINC000299809118 KI Annotated Anodyne O=C(NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(O)nc1=O)OCC1c2ccccc2-c2ccccc21 ZINC000299809633 KI Annotated Anodyne O=C(NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(O)nc1=O)OCC1c2ccccc2-c2ccccc21 ZINC000299809634 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@H]54)[C@H]2C(=O)OC ZINC000299810315 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)[C@H]2C(=O)OC ZINC000299810316 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@@]31[C@@H]54)[C@H]2C(=O)OC ZINC000299810317 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@@](=O)[C@@H](C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000299810573 KI Annotated Anodyne O[C@H](CN[C@H]([C@H]1CCCNC1)[C@@H]1CCCNC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 ZINC000299810591 KI Annotated Anodyne O[C@H](CNC([C@H]1CCCNC1)[C@H]1CCCNC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 ZINC000299810592 KI Annotated Anodyne C=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000299810643 KI Annotated Mild C=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000299810644 KI Annotated Mild C=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000299810645 KI Annotated Mild C=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O ZINC000299810646 KI Annotated Mild OC[C@@]12[C@H](c3ccccc3)[C@]3(CO)[C@@H]4N(Cc5ccccc5)[C@@H]1[C@H]1[C@H]2N(Cc2ccccc2)[C@@]3(CO)[C@@]4(CO)[C@H]1c1ccccc1 ZINC000299810845 KI Annotated Anodyne OC[C@]12[C@H]3[C@@H]4[C@@H](c5ccccc5)[C@@]5(CO)[C@@H](N3Cc3ccccc3)[C@@](CO)([C@@H]1c1ccccc1)[C@@]5(CO)N(Cc1ccccc1)[C@H]42 ZINC000299810846 KI Annotated Anodyne OC[C@@]12[C@H]3[C@H]4[C@H]1N(Cc1ccccc1)[C@]1(CO)[C@](CO)([C@@H]2c2ccccc2)[C@H](N3Cc2ccccc2)[C@]1(CO)[C@H]4c1ccccc1 ZINC000299810847 KI Annotated Anodyne OC[C@@]12[C@H](c3ccccc3)[C@]3(CO)[C@@H]4N(Cc5ccccc5)[C@@H]1[C@@H]1[C@@H](c5ccccc5)[C@]4(CO)[C@]3(CO)N(Cc3ccccc3)[C@H]12 ZINC000299810848 KI Annotated Anodyne COc1c(C=NNc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)ccc(Br)c1O ZINC000299810872 KI Annotated Mild CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@@H](OC)NC1=O ZINC000299810939 KI Annotated Mild CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](OC)NC1=O ZINC000299810940 KI Annotated Mild CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H](OC)NC1=O ZINC000299810941 KI Annotated Mild Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@@H](C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000299811099 KI Annotated Anodyne C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@@H]31 ZINC000299811498 KI Annotated Mild C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(c4ccccc4)C2)[C@H]31 ZINC000299811499 KI Annotated Mild COc1ccc(C[N@]2C3C4(CO)C5[N@](Cc6ccc(OC)cc6)C6C(CO)(C2C6(CO)[C@H]4c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)C35CO)cc1 ZINC000299811724 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@@H](CCCc4cnc5ccccc5c4)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299811983 KI Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@@H](C/C=C/c4ccnc5ccccc45)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299811994 KI Annotated Mild CC[C@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@H]1[C@@H](/C=C(\C(=O)OC)c1cc3c(cc1OC)N(C)[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 ZINC000299812218 KI Annotated Clean CCCO[C@@H]1[C@@H](N(C)C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)C=C(C)C=CC(=O)[C@H](C)C[C@@H]1CCCl ZINC000299812219 KI Annotated Reactive CC[C@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@H]1[C@@H](/C=C(\C(=O)OC)c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 ZINC000299812220 KI Annotated Clean CC[C@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@H]1[C@@H](/C=C(\C(=O)OC)c1cc3c(cc1OC)N(C)[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@H]54)C2 ZINC000299812221 KI Annotated Clean CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](CCCc4ccnc5ccccc45)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299812337 KI Annotated Mild CSCC[C@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@H](CCSC)C(=O)O)CSC2=S)C1 ZINC000299812370 KI Annotated Anodyne C=CCO[C@H]1[C@H](OC(=O)CCC)[C@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000299812576 KI Annotated Mild C=CCO[C@@H]1[C@H](O)[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@@H]1OC(=O)CCC ZINC000299812577 KI Annotated Mild CCCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1 ZINC000299812944 KI Annotated Anodyne CC(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]1O ZINC000299813440 KI Annotated Mild CC(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000299813441 KI Annotated Mild CC(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1O ZINC000299813442 KI Annotated Mild CC(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O ZINC000299813443 KI Annotated Mild CC(C)=CCC/C(C)=C/CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]12 ZINC000299813665 KI Annotated Mild CC(C)=CCC/C(C)=C/CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000299813666 KI Annotated Mild CC(C)=CCC/C(C)=C\CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000299813667 KI Annotated Mild CC(C)=CCC/C(C)=C\CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]12 ZINC000299813668 KI Annotated Mild CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3 ZINC000299813929 KI Annotated Anodyne CC(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=NO[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000299813944 KI Annotated Mild CC(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=NO[C@H](C)c1cn([C@H]2COC[C@@H]2O)nn1 ZINC000299813945 KI Annotated Mild CC(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=NO[C@H](C)c1cn([C@H]2COC[C@H]2O)nn1 ZINC000299813946 KI Annotated Mild CC(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1 ZINC000299813947 KI Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NO[C@H](C)c1cn([C@@H](CO)Cc3ccccc3)nn1)C2 ZINC000299813992 KI Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NO[C@@H](C)c1cn([C@@H](CO)Cc3ccccc3)nn1)C2 ZINC000299813993 KI Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NO[C@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2 ZINC000299813994 KI Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NO[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2 ZINC000299813995 KI Annotated Mild CN1CCN(CCCN2CC[C@]3(N4CCN(C)CC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 ZINC000299814057 KI Annotated Anodyne CC(=O)N[C@H](CSC1=C2NC(=O)C=CC=CC=C[C@H](C)[C@H](O)CC(=O)C(C)=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299814084 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)C=CC=CC=C[C@H](C)[C@H](O)CC(=O)C(C)=CC[C@H](O)C=C[C@H](C)[C@@H](O)[C@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299814085 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)C=CC=CC=C[C@H](C)[C@H](O)CC(=O)C(C)=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299814086 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)C=CC=CC=C[C@H](C)[C@H](O)CC(=O)C(C)=CC[C@H](O)C=C[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299814087 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@H]13)C(=O)[C@]21CCC2=C(O1)[C@@]13C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]1[C@@H](OC(C)=O)C[C@H]2C3 ZINC000299814161 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC=CC(=O)O[C@H]3C[C@@H](O[C@@]3(/C=C/[C@@H]3CC(C)=CCO3)OC)[C@@H](O)[C@@H](O)C1)O2 ZINC000299814250 KI Annotated Mild CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)F)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299814275 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)F)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299814276 KI Annotated Anodyne CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H]1O ZINC000299815113 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H]1O ZINC000299815115 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H]1O ZINC000299815117 KI Annotated Reactive CC1(C)OC[C@H]2O[C@@H]3O[C@]4(COC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O1)O[C@H](COC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H]4OC(=O)/C=C/c1ccc(O)cc1 ZINC000299815184 KI Annotated Anodyne O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@]1([N+](=O)[O-])C=C3c4ccccc4N(C(=O)c4ccccc4)[C@@]32[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000299815250 KI Annotated Bother O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@]13C(=C[C@@]2([N+](=O)[O-])[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]21)c1ccccc1N3C(=O)c1ccccc1 ZINC000299815251 KI Annotated Bother O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@]1([N+](=O)[O-])C=C3c4ccccc4N(C(=O)c4ccccc4)[C@@]32[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000299815252 KI Annotated Bother O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C13C(=CC2([N+](=O)[O-])[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]21)c1ccccc1N3C(=O)c1ccccc1 ZINC000299815253 KI Annotated Bother CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000299815602 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000299815603 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OC)[C@H]1NC(=O)N(CCCl)N=O ZINC000299815604 KI Annotated Reactive CCOC(=O)[C@@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@]14C)[C@@H]32)C(C)C ZINC000299815730 KI Annotated Anodyne CCOC(=O)C[C@H](SC1=C(S[C@H](CC(=O)OCC)C(=O)OCC)C(=O)C(S[C@@H](CC(=O)OCC)C(=O)OCC)=C(S[C@H](CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC ZINC000299815788 KI Annotated Mild CCOC(=O)C[C@H](SC1=C(S[C@H](CC(=O)OCC)C(=O)OCC)C(=O)C(S[C@H](CC(=O)OCC)C(=O)OCC)=C(S[C@H](CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC ZINC000299815789 KI Annotated Mild Nc1cc2c(nnn2[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(O)n1 ZINC000299816214 KI Annotated Anodyne Nc1cc2c(nnn2[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(O)n1 ZINC000299816215 KI Annotated Anodyne CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299816239 KI Annotated Mild CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299816240 KI Annotated Mild CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299816241 KI Annotated Mild CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299816242 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000299816605 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@@H](C)CC ZINC000299816606 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000299816607 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@@H](C)CC ZINC000299816608 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)C=CC=CC=C[C@H](C)[C@@H](O)CC1=O)C3=O ZINC000299816629 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)C=CC=CC=C[C@@H](C)[C@@H](O)CC1=O)C3=O ZINC000299816630 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)C=CC=CC=C[C@H](C)[C@H](O)CC1=O)C3=O ZINC000299816631 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)C=CC=CC=C[C@@H](C)[C@H](O)CC1=O)C3=O ZINC000299816632 KI Annotated Mild CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000299816905 KI Annotated Bother CC[C@@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000299816906 KI Annotated Bother CC[C@@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000299816907 KI Annotated Bother CC[C@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000299816908 KI Annotated Bother CC(C)N(C(=O)[C@@]12[C@@H]3[C@@H]4[C@@]1(I)[C@@H]1[C@H]2[C@@]3(I)[C@]41C(=O)N(C(C)C)C(C)C)C(C)C ZINC000299816918 KI Annotated Anodyne CC(C)N(C(=O)C12[C@@H]3[C@@H]4C1(I)[C@H]1[C@@H]2C3(I)C41C(=O)N(C(C)C)C(C)C)C(C)C ZINC000299816919 KI Annotated Anodyne CC(C)N(C(=O)[C@@]12[C@@H]3[C@@H]4[C@@]1(I)[C@@H]1[C@@H]2[C@@]3(I)[C@]41C(=O)N(C(C)C)C(C)C)C(C)C ZINC000299816920 KI Annotated Anodyne CN=c1nc(NN=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c(=Nc2cccc(C(F)(F)F)c2)[nH]1 ZINC000299817966 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299818067 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299818076 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299818080 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299818082 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299818233 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000299818235 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299818237 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299818239 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299818282 KI Annotated Clean CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299818283 KI Annotated Clean CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000299818284 KI Annotated Clean CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299818285 KI Annotated Clean CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/[C@H]1CO ZINC000299818348 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/[C@@H]1CO ZINC000299818351 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/[C@H]1CO ZINC000299818354 KI Annotated Mild CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000299818424 KI Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(C)=O ZINC000299818428 KI Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000299818432 KI Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(C)=O ZINC000299818437 KI Annotated Anodyne COC(=O)N[C@@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-] ZINC000299818461 KI Annotated Reactive COC(=O)N[C@@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@]1(C)[N+](=O)[O-] ZINC000299818466 KI Annotated Reactive COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-] ZINC000299818471 KI Annotated Reactive COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@]1(C)[N+](=O)[O-] ZINC000299818475 KI Annotated Reactive CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299818894 KI Annotated Mild COCCOCCOCC(=O)O[C@H]1[C@@H](C)C[C@H](C)[C@@H]2[C@@H]1C=C[C@H]1/C(C)=C/C[C@H](O[C@H]3C[C@](C)([N+](=O)[O-])[C@H](NC(=O)OC)[C@H](C)O3)/C(C)=C\[C@@H]3[C@@H](O)C=C(C=O)C[C@]34OC(O)=C(C4=O)C(=O)[C@]12C ZINC000299818925 KI Annotated Reactive COCCOCCOCC(=O)O[C@H]1[C@@H](C)C[C@H](C)[C@@H]2[C@@H]1C=C[C@H]1/C(C)=C/C[C@H](O[C@H]3C[C@@](C)([N+](=O)[O-])[C@H](NC(=O)OC)[C@H](C)O3)/C(C)=C\[C@@H]3[C@@H](O)C=C(C=O)C[C@]34OC(O)=C(C4=O)C(=O)[C@]12C ZINC000299818937 KI Annotated Reactive COCCOCCOCC(=O)O[C@H]1[C@@H](C)C[C@H](C)[C@@H]2[C@@H]1C=C[C@H]1/C(C)=C/C[C@H](O[C@H]3C[C@](C)([N+](=O)[O-])[C@@H](NC(=O)OC)[C@H](C)O3)/C(C)=C\[C@@H]3[C@@H](O)C=C(C=O)C[C@]34OC(O)=C(C4=O)C(=O)[C@]12C ZINC000299818950 KI Annotated Reactive CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(Br)c1OCC#CCN1CCN(C)CC1 ZINC000299818980 KI Annotated Mild C[C@@H]1[C@@H]2C[C@@]3(CC[C@]4(C)[C@@H]5[C@@H]3[C@]1(C)O[C@]5(O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]3CC[C@]14C)C(=O)O2 ZINC000299818984 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000299819169 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1 ZINC000299819176 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000299819180 KI Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C[C@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1 ZINC000299819186 KI Annotated Anodyne O=C(CCCCNC(=O)c1ccc(-c2ccc(O)c(C(=O)O)c2)s1)Nc1ccc(N2CCOCC2)cc1 ZINC000299819310 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299819373 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299819376 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299819379 KI Annotated Anodyne CNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299819382 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299819465 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299819467 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299819470 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000299819472 KI Annotated Anodyne CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)ccc1OCC#CCN1CCN(c2ccccn2)CC1 ZINC000299819805 KI Annotated Mild COc1cccc(Cn2cc(C(=O)Nc3c(/C=C\c4cc(OC)c(OC)c(OC)c4)ccc(OC)c3O)nn2)c1 ZINC000299819904 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)CC(C)C)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13CO3)C2(C)C ZINC000299820082 KI Annotated Mild CN1CCN(CCCOC2=C[C@H]3N=CN=C(Nc4ccc(NC(=O)NC5CCCCC5)cc4)[C@@H]3C=C2)CC1 ZINC000299820137 KI Annotated Anodyne CN1CCN(CCCOC2=C[C@H]3N=CN=C(Nc4ccc(NC(=O)NC5CCCCC5)cc4)[C@H]3C=C2)CC1 ZINC000299820142 KI Annotated Anodyne CN1CCN(CCCOC2=C[C@@H]3N=CN=C(Nc4ccc(NC(=O)NC5CCCCC5)cc4)[C@H]3C=C2)CC1 ZINC000299820146 KI Annotated Anodyne CN1CCN(CCCOC2=C[C@@H]3N=CN=C(Nc4ccc(NC(=O)NC5CCCCC5)cc4)[C@@H]3C=C2)CC1 ZINC000299820153 KI Annotated Anodyne CC(C)=CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299820155 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(CC(C)C)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299821134 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@@]3(CCN(CC(C)C)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299821135 KI Annotated Mild CCCCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299821668 KI Annotated Mild CCOC(=O)c1c(COc2cc3c(C(=O)OCC)coc3cc2OC)[nH]c2ccc(OS(=O)(=O)O)cc12 ZINC000299821716 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299822163 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299822174 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000299822179 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299822186 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@H](C)[C@@H]1O ZINC000299822984 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@H]1O ZINC000299822988 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O ZINC000299822991 KI Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@H](C)[C@H]1O ZINC000299822994 KI Annotated Anodyne CCC(=O)CC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O ZINC000299823378 KI Annotated Anodyne N#Cc1ccccc1CSc1nnc2c3ccccc3n(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2n1 ZINC000299823385 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000299823506 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299823511 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299823520 KI Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCNCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299823523 KI Annotated Mild COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N[C@@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)N34)cc(-c3ccccc3)nc2c1 ZINC000299824107 KI Annotated Anodyne COc1ccc2c(OC[C@H]3C[C@@H]4C(=O)N[C@@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)N34)cc(-c3ccccc3)nc2c1 ZINC000299824118 KI Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)OC(C)(C)C)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000299824256 KI Annotated Reactive CN(C)C1N2Cc3cc(I)ccc3N1Cc1cc(I)ccc12 ZINC000299824698 KI Annotated Anodyne COc1cccc(N(Cc2cn(-c3cc4ccccc4oc3=N)nn2)C2=CC(=O)c3ccccc3C2=O)c1 ZINC000299824868 KI Annotated Mild Cc1ccc(N(Cc2cn(C3=CC(=O)c4ccccc4C3=O)nn2)C2=CC(=O)c3ccccc3C2=O)cc1 ZINC000299824906 KI Annotated Mild COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(O)c(C)cc4c3C(=O)c3c(O)cc(OC)cc3C4=O)c1C2=O ZINC000299825480 KI Annotated Clean CC(C)(C)OC(=O)N(CCc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 ZINC000299825531 KI Annotated Anodyne C[C@H](O)CCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 ZINC000299826020 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299826021 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299826022 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299826023 KI Annotated Anodyne CCN(CCO)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299826024 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2NC1=O ZINC000299826169 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2NC1=O ZINC000299826174 KI Annotated Anodyne CC[C@H](O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 ZINC000299826247 KI Annotated Anodyne CC[C@@H](O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 ZINC000299826251 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3F)c2NC1=O ZINC000299826836 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3F)c2NC1=O ZINC000299826842 KI Annotated Anodyne O=C1N=C(N2CCN([C@H](c3ccoc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 ZINC000299826911 KI Annotated Clean O=C1N=C(N2CCN([C@@H](c3ccoc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 ZINC000299826920 KI Annotated Clean C[C@](O)(Cc1cn(CC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000299827214 KI Annotated Anodyne C[C@@](O)(Cc1cn(CC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000299827217 KI Annotated Anodyne CCOc1ccc(N2C(=O)[C@@]3(NC2=S)[C@@H](c2ccc(Cl)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000299827275 KI Annotated Anodyne CCOc1ccc(N2C(=O)[C@@]3(NC2=S)[C@H](c2ccc(Cl)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000299827278 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)Nc3cccc(F)c3F)c2NC1=O ZINC000299827572 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)Nc3cccc(F)c3F)c2NC1=O ZINC000299827575 KI Annotated Anodyne C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OC(=O)C3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@@H](O)C[C@]31OC)c1ccc(O)nc1C2 ZINC000299827801 KI Annotated Anodyne CCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)[C@@H]1C(=O)OCC ZINC000299827920 KI Annotated Anodyne CCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)[C@H]1C(=O)OCC ZINC000299827921 KI Annotated Anodyne CC[C@@H](CC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O)OC(C)=O ZINC000299828252 KI Annotated Anodyne CC[C@H](CC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O)OC(C)=O ZINC000299828255 KI Annotated Anodyne CC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299828364 KI Annotated Clean CC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299828368 KI Annotated Clean O=C(Cn1cc(C[C@@H](O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(Br)cc1 ZINC000299828372 KI Annotated Anodyne O=C(Cn1cc(C[C@H](O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(Br)cc1 ZINC000299828377 KI Annotated Anodyne COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N34)cc(-c3ccccc3)nc2c1 ZINC000299828844 KI Annotated Anodyne COc1ccc2c(OC[C@H]3C[C@@H]4C(=O)N(C)CCCC/C=C\[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N34)cc(-c3ccccc3)nc2c1 ZINC000299828846 KI Annotated Anodyne Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c([N+](=O)[O-])cnc3C)[nH]c3ccc(Cl)cc23)c1 ZINC000299828869 KI Annotated Bother CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299828962 KI Annotated Mild CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(C#N)cc4Cl)sc3c2)CC1 ZINC000299829001 KI Annotated Mild CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccc(Br)cc4)[C@H](CC[C@@H]21)[C@H]3O ZINC000299829377 KI Annotated Anodyne CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccc(Br)cc4)[C@H](CC[C@@H]21)[C@H]3O ZINC000299829378 KI Annotated Anodyne CC(C)Cn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299829408 KI Annotated Mild O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccccc2O)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000299829758 KI Annotated Anodyne C[C@@](O)(Cc1cn(CC(=O)c2ccc(Br)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000299830740 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3F)c2NC1=O ZINC000299830877 KI Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3F)c2NC1=O ZINC000299830879 KI Annotated Anodyne C[C@](O)(Cc1cn(CC(=O)c2ccc(Br)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000299831390 KI Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000299831536 KI Annotated Reactive O=C(Cn1cc(C[C@@H](O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000299831580 KI Annotated Anodyne O=C(Cn1cc(C[C@H](O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000299831582 KI Annotated Anodyne CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccccc4Br)[C@H](CC[C@@H]21)[C@H]3O ZINC000299832222 KI Annotated Anodyne CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccccc4Br)[C@H](CC[C@@H]21)[C@H]3O ZINC000299832227 KI Annotated Anodyne CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccc(S(=O)(=O)c5ccccc5)cc4)[C@H](CC[C@@H]21)[C@H]3O ZINC000299832790 KI Annotated Anodyne CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccc(S(=O)(=O)c5ccccc5)cc4)[C@H](CC[C@@H]21)[C@H]3O ZINC000299832794 KI Annotated Anodyne C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@]1(C)O ZINC000299832902 KI Annotated Anodyne C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)CC[C@]1(C)O ZINC000299833079 KI Annotated Anodyne CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21 ZINC000299833245 KI Annotated Anodyne FC(F)c1cccc2c(-n3cc(CN4CCN(Cc5ccncc5)CC4)nn3)cc(C(F)(F)F)nc12 ZINC000299833383 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299833454 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000299833455 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299833456 KI Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299833458 KI Annotated Anodyne Cc1ccc(CNC(=O)c2cccc3c2NC(=O)[C@H](C(C)(C)C(=O)NCc2ccccc2)C(=O)N3)cc1Cl ZINC000299833533 KI Annotated Anodyne Cc1ccc(CNC(=O)c2cccc3c2NC(=O)[C@@H](C(C)(C)C(=O)NCc2ccccc2)C(=O)N3)cc1Cl ZINC000299833534 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCCN(C)C)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299833729 KI Annotated Clean CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21 ZINC000299833985 KI Annotated Anodyne O=C(N[C@@H]1CC[C@@H](O)CC1)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F ZINC000299834456 KI Annotated Anodyne O=C(N[C@@H]1CC[C@@H](O)CC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F ZINC000299834463 KI Annotated Anodyne CCCCOC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4 ZINC000299834737 KI Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1ccc(N(CCCl)CCCl)cc1)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000299834803 KI Annotated Reactive Cc1cn(Cc2cn(C[C@H](OCc3ccccc3)[C@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(O)nc1=O ZINC000299835935 KI Annotated Anodyne Cc1cn(Cc2cn(C[C@H](OCc3ccccc3)[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(O)nc1=O ZINC000299835936 KI Annotated Anodyne CC(C)(C)n1nnnc1[C@H](c1ccccc1Cl)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299835989 KI Annotated Clean CC(C)(C)n1nnnc1[C@@H](c1ccccc1Cl)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299835990 KI Annotated Clean CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@]24CCC2=C(O4)[C@@]45CC(=O)[C@@H]6C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]6(C)[C@@H]4C(=O)C[C@@H]2C5)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O ZINC000299836566 KI Annotated Anodyne Cn1c(=O)c2c(nc(Cl)n2Cc2cn(C[C@H](OCc3ccccc3)[C@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O ZINC000299836874 KI Annotated Anodyne Cn1c(=O)c2c(nc(Cl)n2Cc2cn(C[C@H](OCc3ccccc3)[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O ZINC000299836877 KI Annotated Anodyne CCN(CC)CCNc1nc(-c2ccc(NC(=O)N/N=C/c3ccc(O)c(O)c3O)cc2)nc2ccsc12 ZINC000299836960 KI Annotated Reactive O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccc(O)cc2)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000299837052 KI Annotated Anodyne CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@H]3C(=O)OC[C@H](O)C[N+](C)(C)C ZINC000299837070 KI Annotated Bother CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@H]3C(=O)OC[C@@H](O)C[N+](C)(C)C ZINC000299837073 KI Annotated Bother CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@@H](O)C[N+](C)(C)C ZINC000299837074 KI Annotated Bother CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@H](O)C[N+](C)(C)C ZINC000299837076 KI Annotated Bother CCN(CCO)CCCOC1=C[C@H]2N=CN=C(Nc3ccc(NC(=O)NCc4ccccc4)cc3)[C@@H]2C=C1 ZINC000299838268 KI Annotated Anodyne CCN(CCO)CCCOC1=C[C@H]2N=CN=C(Nc3ccc(NC(=O)NCc4ccccc4)cc3)[C@H]2C=C1 ZINC000299838269 KI Annotated Anodyne CCN(CCO)CCCOC1=C[C@@H]2N=CN=C(Nc3ccc(NC(=O)NCc4ccccc4)cc3)[C@H]2C=C1 ZINC000299838270 KI Annotated Anodyne CCN(CCO)CCCOC1=C[C@@H]2N=CN=C(Nc3ccc(NC(=O)NCc4ccccc4)cc3)[C@@H]2C=C1 ZINC000299838271 KI Annotated Anodyne CC1(C)[C@@H]2C[C@@]3(CC[C@]4(C)[C@@H]5[C@@H]3[C@@H]1O[C@]5(O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]3CC[C@]14C)C(=O)O2 ZINC000299838575 KI Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C3CCCCC3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCOC(=O)C5CCCCC5)c4)C3)[C@H](C)[C@H]12 ZINC000299838674 KI Annotated Anodyne O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000299838689 KI Annotated Anodyne CC(C)(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1 ZINC000299839002 KI Annotated Anodyne O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C=C(c2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000299839179 KI Annotated Anodyne O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](c2cccc(O)c2)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000299839292 KI Annotated Anodyne CCN(CCO)CCCOC1=C[C@H]2N=CN=C(Nc3ccc(NC(=O)NC4CCCCC4)cc3)[C@@H]2C=C1 ZINC000299839349 KI Annotated Anodyne CCN(CCO)CCCOC1=C[C@@H]2N=CN=C(Nc3ccc(NC(=O)NC4CCCCC4)cc3)[C@@H]2C=C1 ZINC000299839350 KI Annotated Anodyne CCN(CCO)CCCOC1=C[C@H]2N=CN=C(Nc3ccc(NC(=O)NC4CCCCC4)cc3)[C@H]2C=C1 ZINC000299839351 KI Annotated Anodyne CCN(CCO)CCCOC1=C[C@@H]2N=CN=C(Nc3ccc(NC(=O)NC4CCCCC4)cc3)[C@H]2C=C1 ZINC000299839352 KI Annotated Anodyne O=c1nc(O)ccn1Cc1cn(C[C@H](OCc2ccccc2)[C@@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)nn1 ZINC000299840010 KI Annotated Anodyne O=c1nc(O)ccn1Cc1cn(C[C@H](OCc2ccccc2)[C@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)nn1 ZINC000299840011 KI Annotated Anodyne O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000299840755 KI Annotated Anodyne O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1 ZINC000299840756 KI Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)Nc1cccc(Cc3nccn3-c3ccnc(NC[C@H](C)O)n3)c1)O2 ZINC000299840833 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H]1[C@@H](C)[C@H]1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000299841621 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000299841633 KI Annotated Mild C=CCN1CCC2(CC1)CNC1=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=N2)C3=O ZINC000299841644 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000299842819 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299842831 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299843414 KI Annotated Mild CCCO[C@@H]1[C@@H](N(C)C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]1CCCl ZINC000299843848 KI Annotated Reactive CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299843961 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C ZINC000299843962 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299843963 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299843964 KI Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@H]2[C@@H](CC[C@@]13CO3)C2(C)C ZINC000299843997 KI Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000299843998 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299844005 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299844006 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299844007 KI Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000299844008 KI Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299844056 KI Annotated Mild CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C\C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000299844082 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C\C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000299844083 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C\C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000299844084 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C\C(C)(C)[C@@]1(O)O2)O4)O3 ZINC000299844085 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@@H]2[C@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000299844087 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@@H]2[C@@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000299844088 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000299844089 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000299844090 KI Annotated Anodyne C/C=C/Nc1c(C)c2c3c4c1C(=O)C(=C(/C=N/N1CCN(C)CC1)C4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O2)C3=O ZINC000299844095 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)/C=C\C=C/C=C\[C@H](C)[C@H](O)CC(=O)/C(C)=C\C[C@H](O)/C=C\[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299844154 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)/C=C\C=C/C=C\[C@H](C)[C@H](O)CC(=O)/C(C)=C\C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299844155 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)/C=C\C=C/C=C\[C@H](C)[C@H](O)CC(=O)/C(C)=C\C[C@H](O)/C=C\[C@H](C)[C@@H](O)[C@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299844156 KI Annotated Mild CC(=O)N[C@H](CSC1=C2NC(=O)/C=C\C=C/C=C\[C@H](C)[C@H](O)CC(=O)/C(C)=C\C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O ZINC000299844157 KI Annotated Mild CC1=CC[C@H](O)/C=C\[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C=C\C=C/C=C\[C@@H](C)[C@H](O)CC1=O)C3=O ZINC000299844250 KI Annotated Mild CC1=CC[C@H](O)/C=C\[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C=C\C=C/C=C\[C@H](C)[C@H](O)CC1=O)C3=O ZINC000299844251 KI Annotated Mild CC1=CC[C@H](O)/C=C\[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C=C\C=C/C=C\[C@H](C)[C@@H](O)CC1=O)C3=O ZINC000299844252 KI Annotated Mild CC1=CC[C@H](O)/C=C\[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C=C\C=C/C=C\[C@@H](C)[C@@H](O)CC1=O)C3=O ZINC000299844253 KI Annotated Mild C=C1C/C2=C3/N=C(/C=c4\[nH]/c(c([C@H](C)OCCCCCC)c4C)=C\C4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299844411 KI Annotated Mild C=C1C/C2=C3/N=C(/C=c4\[nH]/c(c([C@H](C)OCCCCCC)c4C)=C\C4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000299844412 KI Annotated Mild C/C1=C/C=C\C=C\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC1=O)C3=O ZINC000299844780 KI Annotated Mild CCCCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000299844974 KI Annotated Anodyne CCCCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299844975 KI Annotated Anodyne CCCCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299844976 KI Annotated Anodyne CCCCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000299844977 KI Annotated Anodyne CN1CCN([C@]23C[C@H](NCCC(=O)N4CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000299845021 KI Annotated Anodyne CN1CCN([C@]23C[C@H](NC(=O)CCN4CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000299845229 KI Annotated Anodyne CN1CCN([C@]23C[C@H](NC(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000299845312 KI Annotated Anodyne CC(C)OCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOC(C)C)[C@H]1c1ccc(O)cc1 ZINC000299845313 KI Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)O)[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC ZINC000299845339 KI Annotated Anodyne CCCOCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOCCC)[C@H]1c1ccc(O)cc1 ZINC000299845351 KI Annotated Anodyne O=C(OCCI)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCI)[C@H]1c1ccc(O)cc1 ZINC000299845358 KI Annotated Reactive CC(=O)OCC1=C(C)C[C@H]([C@@H](COC(C)=O)[C@@H]2CC[C@@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O ZINC000299845447 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](COC(C)=O)[C@@H]2CC[C@@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)OC1=O ZINC000299845448 KI Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](COC(C)=O)[C@@H]2CC[C@@H]3[C@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O ZINC000299845449 KI Annotated Mild C[C@@H]1C[C@@H]1N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C[C@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000299845523 KI Annotated Mild C[C@@H]1C[C@@H]1N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C[C@@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000299845525 KI Annotated Mild C[C@@H]1C[C@@H]1N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C[C@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000299845526 KI Annotated Mild C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@](C)(O)/C5=C\C=N/OCC)c(C)c4CCC(=O)N(CC(=O)O)CC(=O)O)c(CCC(=O)N(CC(=O)O)CC(=O)O)c3C ZINC000299845753 KI Annotated Mild CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)(C)C)CO1 ZINC000299845934 KI Annotated Anodyne CCCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CO[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1 ZINC000299845961 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=C[C@@H](O)[C@@H](c6ccoc6)[C@]5(C)[C@@H](OC)C[C@@H]4[C@]1(C)[C@@H]32 ZINC000299846031 KI Annotated Anodyne Cc1c(F)ccc2c1c(=O)n(C[C@@H]1CC[C@@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N ZINC000299846131 KI Annotated Mild CC[C@]1(O)C[C@H]2CN(CCCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000299846326 KI Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CCCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000299846328 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000299846330 KI Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3cccc(F)c3)[C@H](C)C(=O)[C@@H](C)[C@H]2c2cccc(F)c2)CC1 ZINC000299846681 KI Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3cccc(F)c3)[C@H](C)C(=O)[C@H](C)[C@H]2c2cccc(F)c2)CC1 ZINC000299846682 KI Annotated Anodyne CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCCCC2)CO1 ZINC000299847096 KI Annotated Anodyne C[C@@H]1[C@@]2(O[C@@H]3C=C4[C@@H]5CC[C@@H]6Cc7nc8c(nc7C[C@@]6(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]13O)C[C@@H]1CC[C@@H]3C4=CC[C@H]5[C@@H](C)[C@](O)([C@H](O)CC(C)(C)O)OC[C@@]45C(=O)C[C@@H]3[C@]1(C)C8)O[C@@](C)(CO)C[C@@H]2O ZINC000299847142 KI Annotated Anodyne C[C@@H]1[C@@]2(O[C@@H]3C=C4[C@@H]5CC[C@@H]6Cc7nc8c(nc7C[C@@]6(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]13O)C[C@@H]1CC[C@H]3C4=CC[C@H]5[C@@H](C)[C@](O)([C@H](O)CC(C)(C)O)OC[C@@]45C(=O)C[C@@H]3[C@]1(C)C8)O[C@@](C)(CO)C[C@@H]2O ZINC000299847144 KI Annotated Anodyne C[C@@H]1[C@@]2(O[C@@H]3C=C4[C@@H]5CC[C@@H]6Cc7nc8c(nc7C[C@@]6(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]13O)C[C@@H]1CC[C@H]3C4=CC[C@H]5[C@@H](C)[C@](O)([C@H](O)CC(C)(C)O)OC[C@@]45C(=O)C[C@H]3[C@]1(C)C8)O[C@@](C)(CO)C[C@@H]2O ZINC000299847145 KI Annotated Anodyne C[C@@H]1[C@@]2(O[C@@H]3C=C4[C@@H]5CC[C@@H]6Cc7nc8c(nc7C[C@@]6(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]13O)C[C@@H]1CC[C@@H]3C4=CC[C@H]5[C@@H](C)[C@](O)([C@H](O)CC(C)(C)O)OC[C@@]45C(=O)C[C@H]3[C@]1(C)C8)O[C@@](C)(CO)C[C@@H]2O ZINC000299847146 KI Annotated Anodyne C[C@@H]1CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(S(C)(=O)=O)CC2)CC1 ZINC000299847388 KI Annotated Mild CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H]4OC4(C)C)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299847493 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@@H]4OC4(C)C)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299847502 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H]4OC4(C)C)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299847513 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@@H]4OC4(C)C)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299847518 KI Annotated Anodyne C[C@@H]([C@@H]1CC[C@H]2[C@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@@H]1O[C@H]31)[C@H]1C[C@]2(C)O[C@@](C)(O1)OC2(C)C ZINC000299847547 KI Annotated Mild C[C@@H]([C@@H]1CC[C@@H]2[C@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@@H]1O[C@H]31)[C@H]1C[C@]2(C)O[C@@](C)(O1)OC2(C)C ZINC000299847551 KI Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847692 KI Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847693 KI Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847696 KI Annotated Mild N#CC1(C#N)[C@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000299847998 KI Annotated Mild N#CC1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])[C@@H]1c1ccco1 ZINC000299848000 KI Annotated Mild COC(C)(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@@H]3O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]21C ZINC000299848249 KI Annotated Anodyne COC(C)(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3C[C@@H](O[C@@H]3O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]21C ZINC000299848254 KI Annotated Anodyne COC(C)(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3C[C@@H](O[C@@H]3O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]21C ZINC000299848258 KI Annotated Anodyne COC(C)(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@@H]3O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]21C ZINC000299848262 KI Annotated Anodyne N#Cc1ccc([C@@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000299848313 KI Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1C[C@@H](O)[C@@H](CCOC)O[C@H]1[C@@H]3C ZINC000299848722 KI Annotated Mild C=C(C)[C@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@]13C ZINC000299848938 KI Annotated Mild C=C(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@]13C ZINC000299848939 KI Annotated Mild C=C(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@]13C ZINC000299848940 KI Annotated Mild C=C(C)[C@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@]13C ZINC000299848941 KI Annotated Mild CN1CCN(Cc2c(O)on[n+]2-c2ccc(Cc3ccc(-[n+]4noc(O)c4CN4CCN(C)[C@H](c5ccccc5)C4)cc3)cc2)C[C@H]1c1ccccc1 ZINC000299849056 KI Annotated Anodyne CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCC[C@H]6C(N)=O)c5c4c3)ccc2C1 ZINC000299849076 KI Annotated Anodyne CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000299849305 KI Annotated Anodyne CNCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000299849666 KI Annotated Clean CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000299849779 KI Annotated Anodyne CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000299849780 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299849806 KI Annotated Clean O=C(/C=C/c1ccccc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCCN6CCC[C@@H]([C@H]56)[C@H]4C3)nn2)cc1O ZINC000299850619 KI Annotated Mild Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000299851367 KI Annotated Mild O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C\c3cc(F)ccc3F)(CC1)CO2 ZINC000299851702 KI Annotated Anodyne O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C/c3cc(F)ccc3F)(CC1)CO2 ZINC000299851703 KI Annotated Anodyne Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000299852070 KI Annotated Mild CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C(=O)O)C[C@@H]2O)[C@@H]3C1 ZINC000299853058 KI Annotated Anodyne CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@](O)(C(=O)OC)[C@H](O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 ZINC000299853658 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CCN(C)C)O5)ccc2OC)c1 ZINC000299853985 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CCN(C)C)O5)ccc2OC)c1 ZINC000299853986 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000299854560 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C[C@H]3C[C@H]4CC[C@H]3C4)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000299854564 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000299854567 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C[C@H]3C[C@H]4CC[C@H]3C4)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000299854571 KI Annotated Anodyne O=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)NCc1ccc(OC(F)(F)F)cc1 ZINC000299854646 KI Annotated Anodyne COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1 ZINC000299854687 KI Annotated Mild COc1cc(C2=NO[C@@H](COCc3cn(Cc4cc(-c5ccc(C)cc5)cnc4N4CCOCC4)nn3)C2)cc(OC)c1OC ZINC000299854732 KI Annotated Anodyne COc1cc(C2=NO[C@H](COCc3cn(Cc4cc(-c5ccc(C)cc5)cnc4N4CCOCC4)nn3)C2)cc(OC)c1OC ZINC000299854736 KI Annotated Anodyne O=C1N=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S/C1=C/c1coc2ccccc2c1=O ZINC000299854972 KI Annotated Clean Cc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1 ZINC000299855446 KI Annotated Anodyne CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)CCc2ccccc2)N(CCO)[C@](C)(O)C1=O ZINC000299855460 KI Annotated Mild CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc2ccccc2)N(CCO)[C@@](C)(O)C1=O ZINC000299855463 KI Annotated Mild CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc2ccccc2)N(CCO)[C@](C)(O)C1=O ZINC000299855464 KI Annotated Mild CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)CCc2ccccc2)N(CCO)[C@@](C)(O)C1=O ZINC000299855466 KI Annotated Mild CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc2ccccc2)[N@+](C)(CCO)[C@](C)(O)C1=O ZINC000299855757 KI Annotated Mild CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc2ccccc2)[N@@+](C)(CCO)[C@](C)(O)C1=O ZINC000299855761 KI Annotated Mild CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc2ccccc2)[N@+](C)(CCO)[C@@](C)(O)C1=O ZINC000299855764 KI Annotated Mild CC1=C(C[C@H](O)C[C@H](O)/C=C\C=C\C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc2ccccc2)[N@@+](C)(CCO)[C@@](C)(O)C1=O ZINC000299855767 KI Annotated Mild CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(F)c3)ccc21 ZINC000299855817 KI Annotated Anodyne Cc1ccc(OS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c(-c2cc(-c3ccccc3)n(CCN[C@@H]3CCNC3)n2)c1 ZINC000299856014 KI Annotated Bother O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1 ZINC000299856558 KI Annotated Anodyne C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(=O)c1ccccc1 ZINC000299856840 KI Annotated Mild CC(=O)OC(C)(C)[C@H]1O[C@]23O[C@]1(C)C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000299856953 KI Annotated Anodyne O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1 ZINC000299857194 KI Annotated Anodyne COc1ccc(-c2c(C#N)c(N)n(/N=C(/C)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)c2C#N)cc1 ZINC000299857455 KI Annotated Mild CC(=O)N1CCC(C(=O)N(CCCN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2C)c2ccc(C)c(Cl)c2)CC1 ZINC000299858683 KI Annotated Anodyne CC(=O)N1CCC(C(=O)N(CCCN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2C)c2ccc(C)c(Cl)c2)CC1 ZINC000299858685 KI Annotated Anodyne C=C1[C@@H](OC/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000299858751 KI Annotated Mild COc1cc(COCc2cn(Cc3cc(-c4ccc(C)cc4)cnc3N3CCOCC3)nn2)cc(OC)c1OC ZINC000299858768 KI Annotated Anodyne O=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000299858821 KI Annotated Anodyne Cc1ccc(-c2cnc(N3CCOCC3)c(Cn3cc(/C=N/NC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2)cc1 ZINC000299859821 KI Annotated Reactive C=C[C@@]1(C)C[C@@H](OC(=O)NC(=O)CCCS(=O)(=O)c2nnc(C)s2)[C@@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O ZINC000299860112 KI Annotated Mild COc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1 ZINC000299860695 KI Annotated Anodyne Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccccc1)C(=O)CO2 ZINC000299860908 KI Annotated Anodyne O=C1COc2ccc(CNC34CCC(CCc5ccnc6ccc(C(F)(F)F)nc56)(CC3)OC4)nc2N1 ZINC000299861121 KI Annotated Anodyne CCOC(=O)[C@]1(NC(=O)NCCNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1(C)C ZINC000299861444 KI Annotated Anodyne CCOC(=O)[C@@]1(NC(=O)NCCNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1(C)C ZINC000299861446 KI Annotated Anodyne Cc1ccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)c(-c2cc(-c3ccccc3)n(CCN[C@@H]3CCNC3)n2)c1 ZINC000299861640 KI Annotated Anodyne Cc1ccc(-c2cnc(N3CCSCC3)c(Cn3cc(/C=N/NC(=O)c4ccc(F)cc4)nn3)c2)cc1 ZINC000299862016 KI Annotated Reactive CCS(=O)(=O)N1N=C(c2ccc(OC)c3c2OC(C)(C)C=C3)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000299862190 KI Annotated Anodyne CCS(=O)(=O)N1N=C(c2ccc(OC)c3c2OC(C)(C)C=C3)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000299862192 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CCCN3CCNCC3)O5)ccc2OC)c1 ZINC000299862471 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CCCN3CCNCC3)O5)ccc2OC)c1 ZINC000299862472 KI Annotated Anodyne COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3c(F)c(F)c(F)c(F)c3F)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299862866 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3c(F)c(F)c(F)c(F)c3F)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299862867 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](C(=O)N3CCCC3)O5)ccc2OC)c1 ZINC000299862984 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](C(=O)N3CCCC3)O5)ccc2OC)c1 ZINC000299862985 KI Annotated Anodyne COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1C(F)(F)F ZINC000299863016 KI Annotated Anodyne O=C(CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1)NNC(=S)Nc1ccccc1 ZINC000299863038 KI Annotated Reactive COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CCCN3CCN(C)CC3)O5)ccc2OC)c1 ZINC000299863636 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CCCN3CCN(C)CC3)O5)ccc2OC)c1 ZINC000299863638 KI Annotated Anodyne O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S/C1=C/c1coc2ccccc2c1=O ZINC000299863968 KI Annotated Clean CN1CCN(CCCCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1 ZINC000299864521 KI Annotated Anodyne O=C(O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cc(Br)c(Br)s1)[C@@H]23 ZINC000299864593 KI Annotated Anodyne O=C(N/N=C/c1cn(Cc2cc(-c3ccccc3)cnc2N2CCOCC2)nn1)c1ccc(C(F)(F)F)cc1 ZINC000299864684 KI Annotated Reactive Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)CO2 ZINC000299864917 KI Annotated Bother COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CCN3CCN(C)CC3)O5)ccc2OC)c1 ZINC000299864918 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CCN3CCN(C)CC3)O5)ccc2OC)c1 ZINC000299864919 KI Annotated Anodyne Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c(-c2cc([C@@H]3CCCNC3)n(CCN[C@@H]3CCNC3)n2)c1 ZINC000299865105 KI Annotated Anodyne Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c(-c2cc([C@H]3CCCNC3)n(CCN[C@@H]3CCNC3)n2)c1 ZINC000299865106 KI Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2nc3ccccc3s2)C(C)C)ccc1OC ZINC000299865129 KI Annotated Anodyne COc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4cnccn4)n(C)c3c2)cnc1/C=C/C(=O)O ZINC000299865805 KI Annotated Anodyne Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC3=NC(=O)/C(=C\c4coc5ccccc5c4=O)S3)cc2)n1 ZINC000299865837 KI Annotated Clean COc1ccc2c(c1)[C@]1(C(=O)N2Cc2ccccc2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21 ZINC000299865872 KI Annotated Anodyne COc1ccc2c(c1)[C@@]1(C(=O)N2Cc2ccccc2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21 ZINC000299865873 KI Annotated Anodyne CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(OC)c3)ccc21 ZINC000299866010 KI Annotated Anodyne CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3)ccc21 ZINC000299866258 KI Annotated Anodyne CC(C)CCNC(=O)[C@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2C=C[C@@H]3C(c4ccc(C(C)(C)C)cc4)=NO[C@H]3N21 ZINC000299866481 KI Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)C(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000299866904 KI Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000299866905 KI Annotated Mild COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CCN3CCOCC3)O5)ccc2OC)c1 ZINC000299866935 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CCN3CCOCC3)O5)ccc2OC)c1 ZINC000299866936 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C34C[C@@H]5CC3C[C@H](C5)C4)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000299867134 KI Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)C34C[C@@H]5CC3C[C@H](C5)C4)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000299867135 KI Annotated Anodyne COc1cccc2c(O)c3c(N(Cc4ccccn4)Cc4ccccn4)ccc(C(=O)NCCN(C)C)c3nc12 ZINC000299869402 KI Annotated Bother COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccc(Br)cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299869694 KI Annotated Anodyne COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccc(Br)cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299869695 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3 ZINC000299870100 KI Annotated Anodyne CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@@H](OCC(=O)N(C)O)c1ccc(F)c(F)c1 ZINC000299870112 KI Annotated Anodyne CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@H](OCC(=O)N(C)O)c1ccc(F)c(F)c1 ZINC000299870114 KI Annotated Anodyne CCOC(=O)CC/C(C(=O)/C=C/c1ccc(OCC(=O)OC)c(OC)c1)=C(O)\C=C\c1ccc(OCC(=O)OC)c(OC)c1 ZINC000299871085 KI Annotated Mild COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cc(Br)c(Br)s1)[C@@H]23 ZINC000299871894 KI Annotated Anodyne COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=O)[C@@H](O)[C@@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C ZINC000299873019 KI Annotated Anodyne COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=O)[C@@H](O)[C@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 ZINC000299873020 KI Annotated Anodyne COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=O)[C@@H](O)[C@@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@@H](C)CO1)[C@H]5C ZINC000299873021 KI Annotated Anodyne COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=O)[C@@H](O)[C@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 ZINC000299873022 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299873074 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000299873075 KI Annotated Mild CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000299873591 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000299873592 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299873602 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299873603 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000299873652 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000299873653 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000299873672 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000299873673 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873695 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873696 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873697 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299873727 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299873728 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000299873762 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000299873763 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000299873764 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299873820 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299873821 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CC(C)C)C(=O)N2 ZINC000299873826 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CC(C)C)C(=O)N2 ZINC000299873827 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000299873854 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000299873855 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000299873856 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000299873886 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000299873887 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299873926 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299873927 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873956 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873957 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299873958 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299873959 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000299873983 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000299873984 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000299873985 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000299873986 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@H](C)CN(C)C ZINC000299874056 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H](C)CN(C)C ZINC000299874057 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299874092 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299874093 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299874094 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1)c1ccccc1 ZINC000299874102 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1)c1ccccc1 ZINC000299874103 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299874127 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299874128 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299874129 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299874130 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299874139 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299874140 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299874208 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299874209 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000299874230 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000299874231 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O ZINC000299874279 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O ZINC000299874280 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299874306 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299874307 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000299874312 KI Annotated Anodyne C[C@H](NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000299874313 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000299874320 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000299874321 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000299874394 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000299874395 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@H]3C(=O)NC[C@@H](C)O)ccc2c1 ZINC000299874449 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@@H]3C(=O)NC[C@H](C)O)ccc2c1 ZINC000299874450 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@H]3C(=O)NC[C@H](C)O)ccc2c1 ZINC000299874451 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@@H]3C(=O)NC[C@@H](C)O)ccc2c1 ZINC000299874452 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1 ZINC000299874576 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1 ZINC000299874577 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299874584 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299874585 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000299874691 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000299874692 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299874693 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299874694 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000299874766 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000299874767 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299874898 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299874899 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299874900 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299874929 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299874930 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299874982 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299874983 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299874984 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299874985 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299875118 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299875119 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299875184 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299875185 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)cc1 ZINC000299875188 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)cc1 ZINC000299875189 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299875190 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000299875191 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)C(=O)c1ccccc1 ZINC000299875229 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)C(=O)c1ccccc1 ZINC000299875230 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299875239 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299875240 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299875241 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299875244 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299875245 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1)c1ccccc1 ZINC000299875254 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1)c1ccccc1 ZINC000299875255 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299875288 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299875289 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1 ZINC000299875427 KI Annotated Anodyne O=C(NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1 ZINC000299875428 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299875438 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F ZINC000299875460 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000299875461 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000299875462 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F ZINC000299875463 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC ZINC000299875568 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC ZINC000299875569 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC ZINC000299875570 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000299875575 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000299875576 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000299875577 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000299875595 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000299875596 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000299875597 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299875605 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299875606 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299875610 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299875611 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000299875628 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000299875629 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299875691 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299875692 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299875715 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299875716 KI Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299875770 KI Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299875771 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299875820 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299875821 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299875822 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299875823 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000299875839 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299875840 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000299875841 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299875892 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299875893 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000299875972 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000299875973 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000299875974 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299876081 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299876082 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299876083 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299876219 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000299876220 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299876365 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299876366 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C)OCC ZINC000299876407 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C)OCC ZINC000299876408 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000299876409 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000299876410 KI Annotated Anodyne CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299876476 KI Annotated Anodyne CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299876477 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2)C(=O)c1ccccc1 ZINC000299876607 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2)C(=O)c1ccccc1 ZINC000299876608 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2)C(=O)c1ccccc1 ZINC000299876609 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299876637 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299876638 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299876639 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299876667 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299876668 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299876728 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299876729 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299876777 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299876778 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299876779 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299876780 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299876843 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299876844 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000299876845 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1)OCC ZINC000299876907 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1)OCC ZINC000299876908 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OCC ZINC000299876909 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299876955 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299876956 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299876957 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299876958 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299876959 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000299876969 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000299876970 KI Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000299877028 KI Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000299877029 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877031 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877032 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877033 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000299877047 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000299877048 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)N[C@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000299877071 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)N[C@H](CCSC)C(=O)OCC)CC1(CCN(C(C)=O)CC1)O2 ZINC000299877072 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299877073 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299877074 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299877075 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299877076 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299877131 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299877132 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299877133 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299877134 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000299877161 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000299877262 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000299877263 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)Cc2ccc(-c3ccccc3)cc2)C1 ZINC000299877272 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)Cc2ccc(-c3ccccc3)cc2)C1 ZINC000299877273 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299877293 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299877294 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000299877295 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000299877296 KI Annotated Anodyne CN(CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1 ZINC000299877308 KI Annotated Anodyne CN(CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1 ZINC000299877309 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000299877345 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000299877346 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000299877347 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000299877348 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000299877517 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000299877518 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299877537 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299877538 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877575 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877576 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877577 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000299877586 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000299877587 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000299877588 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000299877589 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299877636 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299877637 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299877638 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000299877650 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000299877651 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c1 ZINC000299877659 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)[C@H](O)c2ccccc2)c1 ZINC000299877660 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)[C@@H](O)c2ccccc2)c1 ZINC000299877661 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)[C@H](O)c2ccccc2)c1 ZINC000299877662 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1)OCC ZINC000299877885 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1)OCC ZINC000299877886 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299877904 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299877905 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299877906 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299878019 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299878020 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299878021 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000299878022 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000299878040 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000299878041 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299878047 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299878048 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299878049 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299878050 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299878051 KI Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299878168 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000299878183 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000299878184 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H]3CCc4ccccc43)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299878187 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCc4ccccc43)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299878188 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299878245 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299878246 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299878263 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299878264 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000299878356 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000299878357 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299878427 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299878428 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299878429 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299878430 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000299878481 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000299878482 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299878498 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299878499 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000299878517 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299878632 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299878633 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000299878656 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000299878657 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299878694 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299878695 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299878721 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299878722 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299878768 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299878985 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299878986 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299878987 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000299879010 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000299879011 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000299879012 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299879035 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299879036 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000299879103 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000299879104 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc(Br)ccc2F)C1 ZINC000299879118 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc(Br)ccc2F)C1 ZINC000299879119 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000299879159 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000299879160 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299879161 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299879162 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299879201 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299879202 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299879235 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299879236 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000299879344 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299879345 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299879346 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000299879422 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000299879497 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000299879498 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 ZINC000299879571 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 ZINC000299879572 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 ZINC000299879573 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 ZINC000299879574 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)cc1 ZINC000299879598 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)cc1 ZINC000299879599 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)cc1 ZINC000299879600 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 ZINC000299879691 KI Annotated Anodyne C[C@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 ZINC000299879692 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000299879713 KI Annotated Anodyne CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299879758 KI Annotated Anodyne CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299879759 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000299879786 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299879787 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299879796 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299879797 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299879798 KI Annotated Anodyne CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000299879840 KI Annotated Anodyne CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000299879841 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299879845 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299879846 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299879873 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299879874 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299879992 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299879993 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299879994 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000299879995 KI Annotated Anodyne CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)C[C@H](C3)[C@H]1O2 ZINC000299879996 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000299880006 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000299880007 KI Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299880008 KI Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299880009 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000299880130 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000299880131 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000299880132 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000299880133 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299880151 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299880152 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299880202 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299880203 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@H](C)CN(C)C ZINC000299880230 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H](C)CN(C)C ZINC000299880231 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299880441 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299880442 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000299880484 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000299880485 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000299880488 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299880489 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299880490 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000299880539 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO ZINC000299880571 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO ZINC000299880572 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000299880604 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000299880610 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1 ZINC000299880611 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000299880612 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000299880680 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299880681 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000299880778 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000299880779 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299880789 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000299880790 KI Annotated Anodyne CN1CCC[C@@H]1COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000299880837 KI Annotated Anodyne CN1CCC[C@H]1COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000299880838 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000299880897 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000299880898 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299880909 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299880910 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299880913 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299880914 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 ZINC000299880915 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 ZINC000299880916 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 ZINC000299880917 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 ZINC000299880918 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299880966 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299880967 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299880968 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299880969 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000299880978 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000299880979 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299881082 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299881083 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 ZINC000299881214 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 ZINC000299881215 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 ZINC000299881216 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 ZINC000299881217 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCCN(C)c2ccccc2)c1 ZINC000299881240 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCN(C)c2ccccc2)c1 ZINC000299881241 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299881360 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299881361 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000299881436 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000299881437 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299881453 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299881454 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000299881460 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000299881461 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299881561 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299881562 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299881567 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299881568 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299881569 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299881628 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299881629 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](C(C)C)C(=O)N2 ZINC000299881668 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C(C)C)C(=O)N2 ZINC000299881669 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO ZINC000299881670 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO ZINC000299881671 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000299881689 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000299881690 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000299881691 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1OC ZINC000299881742 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1OC ZINC000299881743 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299881758 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299881759 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299881763 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299881764 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299881765 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299881831 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299881832 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1OC ZINC000299881848 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC ZINC000299881849 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1OC ZINC000299881850 KI Annotated Anodyne CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299881886 KI Annotated Anodyne CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299881887 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299881921 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299881922 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299881936 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299881937 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299881938 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299881939 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299882033 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299882034 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882044 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882045 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882046 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299882081 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299882082 KI Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299882138 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299882227 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000299882228 KI Annotated Anodyne C[C@H](NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000299882249 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000299882250 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000299882304 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000299882305 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000299882306 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000299882307 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCC ZINC000299882475 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCC ZINC000299882476 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299882514 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299882515 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299882516 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299882551 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299882552 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000299882561 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299882573 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299882574 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000299882575 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000299882591 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000299882592 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299882593 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299882594 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299882606 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299882607 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC ZINC000299882620 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC ZINC000299882621 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC ZINC000299882622 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC ZINC000299882623 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299882677 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299882678 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299882756 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299882757 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299882758 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299882819 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299882820 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299882823 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299882824 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299882832 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299882833 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000299882904 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000299882905 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000299882906 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000299882907 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000299882917 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000299882977 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000299882978 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc(Br)ccc2F)C1 ZINC000299883000 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299883004 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299883005 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299883038 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299883039 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000299883170 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299883171 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000299883172 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299883173 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299883182 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299883183 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299883252 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299883253 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299883254 KI Annotated Anodyne CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299883333 KI Annotated Anodyne CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299883334 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000299883336 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000299883337 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299883347 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000299883348 KI Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299883355 KI Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299883356 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000299883367 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000299883368 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000299883377 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000299883378 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000299883484 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000299883485 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000299883486 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000299883487 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000299883570 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000299883571 KI Annotated Anodyne C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C ZINC000299883649 KI Annotated Anodyne C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C ZINC000299883650 KI Annotated Anodyne C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C ZINC000299883651 KI Annotated Anodyne C[C@@H]1[C@H](NC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C ZINC000299883652 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299883712 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299883713 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299883749 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299883750 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299883834 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299883835 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000299883890 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000299883891 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299883915 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299883916 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000299883923 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000299883924 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000299883929 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000299883930 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000299883931 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000299883932 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000299883966 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@H]3C(=O)N3CC[C@@H](NC(C)=O)C3)ccc2c1 ZINC000299883967 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@@H]3C(=O)N3CC[C@@H](NC(C)=O)C3)ccc2c1 ZINC000299883968 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299883971 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299883972 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299883973 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299884022 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299884023 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299884162 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299884163 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299884205 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299884206 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299884299 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299884300 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299884319 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299884320 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299884321 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299884325 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299884326 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299884327 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000299884346 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000299884347 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299884539 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299884540 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299884553 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299884554 KI Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000299884571 KI Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000299884572 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccc(C3CCCCC3)cc2)C1 ZINC000299884576 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299884684 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299884733 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299884774 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299884775 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299884776 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000299884792 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000299884793 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000299884794 KI Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000299884795 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299884858 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299884859 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299884860 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299884861 KI Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299884896 KI Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299884897 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299884951 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299884952 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000299884984 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000299884985 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1OC ZINC000299885054 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OC ZINC000299885055 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC ZINC000299885056 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O ZINC000299885066 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O ZINC000299885067 KI Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000299885111 KI Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000299885112 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299885164 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299885165 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299885236 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299885237 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299885238 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1)OCC ZINC000299885309 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1)OCC ZINC000299885310 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000299885428 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000299885429 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000299885523 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000299885524 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000299885525 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000299885526 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299885534 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299885535 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299885570 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299885571 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299885668 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000299885709 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000299885710 KI Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@]3(C)[C@@H](OC(C)=O)[C@H]12 ZINC000299885730 KI Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@]3(C)[C@@H](OC(C)=O)[C@@H]12 ZINC000299885731 KI Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@]3(C)[C@H](OC(C)=O)[C@H]12 ZINC000299885732 KI Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@]3(C)[C@H](OC(C)=O)[C@@H]12 ZINC000299885733 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299885742 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299885743 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299885744 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000299885745 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299885894 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000299885895 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299886148 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299886149 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@H]3C(=O)N[C@H](C)CO)ccc2c1 ZINC000299886152 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@@H]3C(=O)N[C@@H](C)CO)ccc2c1 ZINC000299886153 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@H]3C(=O)N[C@@H](C)CO)ccc2c1 ZINC000299886154 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCCCc4ccccc4)C[C@@H]3C(=O)N[C@H](C)CO)ccc2c1 ZINC000299886155 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000299886159 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000299886160 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1 ZINC000299886180 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1 ZINC000299886181 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000299886239 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000299886240 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299886257 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299886258 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 ZINC000299886275 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 ZINC000299886276 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 ZINC000299886277 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299886350 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299886351 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299886352 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299886468 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299886469 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299886476 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299886477 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299886511 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299886512 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299886513 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299886514 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299886545 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299886546 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000299886548 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000299886549 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000299886575 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000299886576 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000299886629 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000299886630 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000299886631 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1OC ZINC000299886632 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886636 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886637 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886638 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299886678 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299886679 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000299886723 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000299886724 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000299886725 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000299886726 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299886765 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299886766 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299886794 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299886795 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OC ZINC000299886805 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1OC ZINC000299886806 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC ZINC000299886807 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000299886830 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000299886831 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000299886832 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000299886833 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299886864 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299886865 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000299886878 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000299886879 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000299886880 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000299886881 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299886973 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299886974 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299886978 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299886985 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299886986 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCC ZINC000299886993 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCC ZINC000299886994 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCC ZINC000299886995 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)[C@H](O)c2ccccc2)c1 ZINC000299887091 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)[C@H](O)c2ccccc2)c1 ZINC000299887092 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)[C@@H](O)c2ccccc2)c1 ZINC000299887093 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c1 ZINC000299887094 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299887153 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000299887154 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000299887173 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299887174 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299887177 KI Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299887178 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000299887183 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000299887184 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299887240 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299887241 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299887253 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299887254 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCSC)C(=O)N2 ZINC000299887262 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCSC)C(=O)N2 ZINC000299887263 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000299887296 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000299887297 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000299887382 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000299887383 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)N3CC[C@@H](NC(C)=O)C3)ccc2c1 ZINC000299887398 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@H]3C(=O)N3CC[C@H](NC(C)=O)C3)ccc2c1 ZINC000299887399 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@H]3C(=O)N3CC[C@@H](NC(C)=O)C3)ccc2c1 ZINC000299887400 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000299887428 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000299887429 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000299887430 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299887432 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299887433 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299887456 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299887457 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299887458 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299887467 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299887468 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299887473 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299887474 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299887479 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299887480 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299887481 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299887550 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000299887551 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000299887616 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299887617 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299887657 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000299887658 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299887716 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299887717 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299887718 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC ZINC000299887816 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC ZINC000299887817 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC ZINC000299887818 KI Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299887860 KI Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299887861 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c1 ZINC000299887880 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c1 ZINC000299887881 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c1 ZINC000299887882 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 ZINC000299888002 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 ZINC000299888003 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299888090 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299888091 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299888128 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000299888129 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000299888871 KI Annotated Mild Cc1cccc(CS(=O)(=O)c2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2[N+](=O)[O-])c1 ZINC000003019881 KI Annotated Anodyne Cc1ccc(CSc2nc3cc(C(=O)N4CCC(C(N)=O)CC4)ccc3c(=O)n2-c2ccccc2)cc1 ZINC000003052297 KI Annotated Anodyne CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 ZINC000003286211 KI Annotated Mild Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O ZINC000003455306 KI Annotated Anodyne aggregator CC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C ZINC000301054644 KI Annotated Anodyne CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C ZINC000301054645 KI Annotated Anodyne CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C ZINC000301054646 KI Annotated Anodyne C[C@]1(F)[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O ZINC000301054848 KI Annotated Anodyne C[C@@H]1OC(C)(C)N(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O ZINC000301054857 KI Annotated Anodyne C[C@@H]1OC(C)(C)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O ZINC000301054858 KI Annotated Anodyne C[C@@H]1OC(C)(C)N(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O ZINC000301054859 KI Annotated Anodyne C[C@@H]1OC(C)(C)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O ZINC000301054860 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2[C@@H]2C(=C[C@H](C)[C@]1(C)O)C=C1OCOC1=C2OC ZINC000301055172 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2[C@@H]2C(=C[C@H](C)[C@]1(C)O)C=C1OCOC1=C2OC ZINC000301055173 KI Annotated Anodyne N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728712 KI Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728718 KI Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728723 KI Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728728 KI Annotated Mild in-man metabolite CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(CC(C)C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000306146097 KI Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(CC(C)C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000306146098 KI Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(CC(C)C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000306146099 KI Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(CC(C)C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C ZINC000306146100 KI Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C ZINC000306146517 KI Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C ZINC000306146518 KI Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C ZINC000306146519 KI Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C ZINC000306146520 KI Annotated Mild CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C\C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C\C(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3 ZINC000306146687 KI Annotated Anodyne CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C\C(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3 ZINC000306146688 KI Annotated Anodyne CCCN1CCC2(CC1)N=C1C(=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2 ZINC000306146764 KI Annotated Mild CCCN1CCC2(CC1)N=C1C(=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2 ZINC000306146765 KI Annotated Mild CCCN1CCC2(CC1)N=C1C(=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2 ZINC000306146766 KI Annotated Mild CCCN1CCC2(CC1)N=C1C(=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2 ZINC000306146767 KI Annotated Mild CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@H](OC)[C@H](C)C(=O)OC)O3)O2)O1 ZINC000306146882 KI Annotated Anodyne CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)OC)O3)O2)O1 ZINC000306146883 KI Annotated Anodyne CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)OC)O3)O2)O1 ZINC000306146884 KI Annotated Anodyne CC[C@]1([C@@H]2O[C@H]([C@@H]3O[C@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@@H](OC)[C@@H](C)C(=O)OC)O3)O2)O1 ZINC000306146885 KI Annotated Anodyne CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](CC1)O[C@]1(O[C@H](C[C@H](C)O)[C@@H](C)CC1=O)[C@@]2(C)O ZINC000306147181 KI Annotated Anodyne CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](CC1)O[C@]1(O[C@H](C[C@H](C)O)[C@H](C)CC1=O)[C@@]2(C)O ZINC000306147182 KI Annotated Anodyne CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](CC1)O[C@]1(O[C@H](C[C@H](C)O)[C@@H](C)CC1=O)[C@]2(C)O ZINC000306147183 KI Annotated Anodyne CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](CC1)O[C@]1(O[C@H](C[C@H](C)O)[C@H](C)CC1=O)[C@]2(C)O ZINC000306147184 KI Annotated Anodyne O=[N+]([O-])c1ccc(NN=C(N=Nc2ccc(I)cc2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1 ZINC000306147189 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(=O)C(=C3O)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)CC1=O ZINC000306147226 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(=O)C(=C3O)NC(=O)C=CC=CC=C[C@@H](C)[C@H](O)CC1=O ZINC000306147227 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(=O)C(=C3O)NC(=O)C=CC=CC=C[C@H](C)[C@@H](O)CC1=O ZINC000306147228 KI Annotated Mild CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(=O)C(=C3O)NC(=O)C=CC=CC=C[C@@H](C)[C@@H](O)CC1=O ZINC000306147229 KI Annotated Mild CO[C@@H]1C=CC=CC=CC[C@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@H](O)C(C)=CCCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000306147301 KI Annotated Mild CO[C@@H]1C=CC=CC=CC[C@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000306147302 KI Annotated Mild CO[C@@H]1C=CC=CC=CC[C@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@@H](O)C(C)=CCCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000306147303 KI Annotated Mild CO[C@@H]1C=CC=CC=CC[C@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@H](O)C(C)=CCCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000306147304 KI Annotated Mild COc1ccc2c(c1)N(c1ccccc1F)C(=O)[C@@]2(CCC(=O)O)NC(=O)[C@@H]1CCc2ccccc2C1 ZINC000031415601 KI Annotated Anodyne in-vitro COc1ccc2c(c1)N(c1ccccc1F)C(=O)[C@@]2(CCC(=O)O)NC(=O)[C@H]1CCc2ccccc2C1 ZINC000031415605 KI Annotated Anodyne in-vitro COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)CCc2cc(O)c(OC)cc2-3)cc1O ZINC000031706152 KI Annotated Anodyne COc1ccc(-c2c3n(c4c(=O)oc5cc(OC)c(O)cc5c24)CCc2cc(OS(=O)(=O)O)c(OC)cc2-3)cc1O ZINC000031706157 KI Annotated Anodyne O=C1OC(c2ccc(OS(=O)(=O)O)cc2)(c2ccc(OS(=O)(=O)O)cc2)c2c(Br)ccc(Br)c21 ZINC000031706473 KI Annotated Anodyne COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)CCc2cc(OC)c(O)cc2-3)cc1O ZINC000031707816 KI Annotated Anodyne CCOC(=O)c1c2c(n(-c3ccc(C)cc3)c1C)-c1ccccc1C(=O)C2(C(=O)OCC)C(=O)OCC ZINC000031909928 KI Annotated Anodyne c1cc(-c2[nH]c3cc(C4=NCCN4)ccc3c2-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1 ZINC000031970350 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccccc2)cc1 ZINC000032303467 KI Annotated Mild C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000032693709 KI Annotated Reactive C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000032693711 KI Annotated Reactive C=CC1=C(C)[C@H](CC2=N/C(=C\c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O ZINC000032789742 KI Annotated Anodyne in-man endogenous C=CC1=C(C)[C@H](CC2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O ZINC000032789745 KI Annotated Anodyne in-man endogenous C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@@H]8[C@]9(CC[N@+]8(C)C/C7=C\CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C/CO)C2)[C@@H]54)[C@H]69 ZINC000328577295 KI Annotated Bother COc1ccc(NC(=O)N2CCN(C(=O)c3nc(-c4ccccc4)nc(C)c3C(=O)OC(C)C)C[C@@H]2C)cc1 ZINC000033586471 KI Annotated Anodyne COc1ccc(NC(=O)N2CCN(C(=O)c3nc(-c4ccccc4)nc(C)c3C(=O)OC(C)C)C[C@H]2C)cc1 ZINC000033586472 KI Annotated Anodyne COC(=O)c1c(NC(=O)[C@@H]2S/C(=N\CC(C)C)C(C(=O)N[C@@H]3CCCC[C@H]3C)=C2N)sc2c1CCC2 ZINC000033688180 KI Annotated Mild O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1 ZINC000033701288 KI Annotated Anodyne COc1cc(/C=C2\NC(=S)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H]2N3C)c(OC)c(C)c1OC ZINC000033849368 KI Annotated Anodyne CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3nc(C)ccc3C(=O)NCCc3cccs3)CC2)c1 ZINC000033892571 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CCN[C@]31CC[C@]2(C[C@H]3c4c(cc(OC)c(O)c42)CCN3C)C[C@H]1OC ZINC000033913539 KI Annotated Anodyne COc1cc2[nH]c3c(c2cc1OC)CCN[C@]31CC[C@]2(C[C@@H]3c4c(cc(OC)c(O)c42)CCN3C)C[C@H]1OC ZINC000033913540 KI Annotated Anodyne CCOc1cc(/C=N\NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC ZINC000033928046 KI Annotated Reactive CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@H]1C(C)C ZINC000033990904 KI Annotated Anodyne in-vivo C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000033991195 KI Annotated Anodyne in-vitro C=C[C@](C)(CO)c1c(O)cc2c(c1O)C(=O)C1=C(C2=O)[C@H]2C[C@@H](C)[C@@H](OC(=O)C(C)C)C[C@H]2C(C)(C)O1 ZINC000034016001 KI Annotated Mild in-vitro CC(C)(O)[C@@H](O)[C@H]1C=C([C@@H]2CC=C3[C@@]2(C)CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C(=O)O1 ZINC000034108991 KI Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(C)C ZINC000034366656 KI Annotated Anodyne CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(F)(F)F)cn1 ZINC000034663305 KI Annotated Anodyne COC(=O)C[N+](C)(C)Cc1nccn1-c1ccc(N2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000034689255 KI Annotated Mild COC(=O)C[N+](C)(C)Cc1nccn1-c1ccc(N2CCC[C@@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000034689256 KI Annotated Mild CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO ZINC000034780448 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)CCCCC ZINC000034784042 KI Annotated Anodyne C=CC[C@H]1/C=C(\C)CCOC(=O)OC(=O)CCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000034799817 KI Annotated Reactive Nc1cccc2c1nc(N(C(=O)c1ccccc1)C(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12 ZINC000034800804 KI Annotated Anodyne CCCCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000034801630 KI Annotated Mild COc1ccc2c(CC(=O)Nc3cc(Br)ccc3N3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1 ZINC000034803857 KI Annotated Anodyne Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)N[C@H](O)COc3ccc(F)cc3)cc21 ZINC000034804700 KI Annotated Anodyne Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)N[C@@H](O)COc3ccc(F)cc3)cc21 ZINC000034804704 KI Annotated Anodyne CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1 ZINC000034804848 KI Annotated Anodyne CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)CCc4cc(Cl)ccc43)CC2)C1 ZINC000034804907 KI Annotated Anodyne CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)CCc4cc(Cl)ccc43)CC2)C1 ZINC000034804910 KI Annotated Anodyne Cc1c(C(=O)N2CCC(C(=N)O)(N3CCCCC3)CC2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 ZINC000034860685 KI Annotated Anodyne CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(F)cc4Cl)c13)CN(Cc1ccc(OC)cc1)CC2 ZINC000034871682 KI Annotated Anodyne CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(Cl)cc4C)c13)CN(Cc1ccc(OC)cc1)CC2 ZINC000034871685 KI Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1 ZINC000034946415 KI Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)CC(C)(C)OC3=O)CC1 ZINC000034946417 KI Annotated Anodyne CCOC(=O)C1=C(C2=CCCCC2)c2ccc(OC)cc2N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OCC ZINC000034960942 KI Annotated Anodyne Cc1ccc(N(CC#N)c2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c(Br)c1 ZINC000003581437 KI Annotated Mild CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c21 ZINC000003654956 KI Annotated Anodyne COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2 ZINC000003813965 KI Annotated Anodyne in-vivo C[N+]1=Cc2ccc(OCCCCCCCCN3C(=O)c4ccccc4C3=O)c3c2[C@@]2(C=C[C@H](O)C[C@@H]2O3)CC1 ZINC000003813970 KI Annotated Anodyne Cn1cnc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1 ZINC000003815634 KI Annotated Anodyne C[C@](O)(CSc1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000003817265 KI Annotated Reactive O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1 ZINC000003819268 KI Annotated Anodyne O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5ccccc5F)co4)cc3)nc2)C(=O)N1 ZINC000003819269 KI Annotated Anodyne O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)nc2)C(=O)N1 ZINC000003819270 KI Annotated Anodyne O=c1c2[nH]c(Cc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)nc2n(CC2CC2)c(=O)n1Cc1ccccc1F ZINC000003838294 KI Annotated Anodyne COC(=O)N[C@@H](C)C(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)ccc3c2=O)CC1 ZINC000003842299 KI Annotated Anodyne C/C=C/C=C/c1cc2c(Br)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000003917856 KI Annotated Mild C/C=C/C=C/c1cc2c(I)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000003917858 KI Annotated Mild C/C=C/C=C/c1cc2c(Cl)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000003917859 KI Annotated Mild O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@H]1CC[C@@H]2Cc2cc(-c3cn(-c4ccc(F)cc4F)cn3)ccc2C1 ZINC000003917986 KI Annotated Anodyne COC(=O)c1c(C)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000003920543 KI Annotated Reactive Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1 ZINC000003925700 KI Annotated Anodyne CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000003926618 KI Annotated Anodyne CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000003926641 KI Annotated Anodyne C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1F ZINC000003926653 KI Annotated Mild Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cc(F)cc(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000003928048 KI Annotated Anodyne Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000003928050 KI Annotated Anodyne COC(=O)c1[nH]c2c(c1C(=O)OC)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000003929855 KI Annotated Mild N#Cc1ccc(-c2nc(CO)c(C(=O)NCCCCN3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)s2)cc1 ZINC000003937899 KI Annotated Mild CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(CCCCc2nnn[nH]2)c2ccccc12 ZINC000003942580 KI Annotated Anodyne CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(O)cc1 ZINC000003942936 KI Annotated Anodyne COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(C)=O)ccc12 ZINC000003950684 KI Annotated Anodyne CC[C@@H](NC(=O)c1ccc(C(=N)N2CCN(c3ccc(F)cc3)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 ZINC000003950733 KI Annotated Anodyne CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C3=CC(=O)CC(C)(C)C3)C2)cc1 ZINC000003951373 KI Annotated Mild COc1ccc([C@@]2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000003952927 KI Annotated Anodyne COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@H]7C[C@@]78C6=CC(=O)c6[nH]cc(C)c68)cc54)[nH]c13)CCN2C(C)=O ZINC000003953201 KI Annotated Mild in-vitro CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2F)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000003953204 KI Annotated Anodyne CCCN(CCOC)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 ZINC000003955146 KI Annotated Anodyne O=C(NCCCCc1nc2nc(N(CCO)Cc3ccccc3)ccc2[nH]c1=O)OCc1ccccc1Cl ZINC000003955168 KI Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]c1=O)OCc1ccccc1 ZINC000003955239 KI Annotated Anodyne Cc1cccc(C)c1N1CCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)CC1 ZINC000003955294 KI Annotated Anodyne CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)c(Cl)c1 ZINC000003960581 KI Annotated Anodyne O=C(O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2 ZINC000003961994 KI Annotated Anodyne O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCOCC3)ccn2)n1)c1ccc2c(c1)OCO2 ZINC000003962011 KI Annotated Anodyne CC1(C)Oc2ccc3cc(CO)c(=O)oc3c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000003964378 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(CF)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000003965130 KI Annotated Anodyne CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2 ZINC000003965439 KI Annotated Mild O=C(N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000003965663 KI Annotated Reactive C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1 ZINC000003975388 KI Annotated Mild CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCO)(NCCCC2CCCCC2)C1=O)C(=O)OCC ZINC000003978845 KI Annotated Reactive Cc1ccccc1-c1cnc(N(C)C2CCN(C)CC2)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O ZINC000003979326 KI Annotated Anodyne COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 ZINC000003981131 KI Annotated Anodyne COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 ZINC000003981137 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](c2ccc(O)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000003985766 KI Annotated Anodyne CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)s2)cc1 ZINC000003987456 KI Annotated Anodyne Cc1ccccc1S(=O)(=O)N(Cc1ccc(C(=O)C(F)(F)P(=O)(O)O)cc1)Cc1ccc(C(=O)C(F)(F)P(=O)(O)O)cc1 ZINC000003990794 KI Annotated Anodyne CCOC(=O)CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 ZINC000003992098 KI Annotated Anodyne CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)CCc4cc(Cl)ccc43)CC2)C1 ZINC000003992197 KI Annotated Anodyne COc1cc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O ZINC000035002981 KI Annotated Bother COc1cc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O ZINC000035002984 KI Annotated Bother COc1ccccc1NC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(C)c2C(=O)OC(C)C)C[C@H]1C ZINC000035058948 KI Annotated Anodyne COc1ccccc1NC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(C)c2C(=O)OC(C)C)C[C@@H]1C ZINC000035058952 KI Annotated Anodyne C[C@H](Nc1c(-c2c(F)cc(OCCCN3CCOCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F ZINC000035090921 KI Annotated Anodyne Cc1nc(-c2ccccc2)nc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)[C@H](C)C2)c1C(=O)OC(C)C ZINC000035174281 KI Annotated Anodyne Cc1nc(-c2ccccc2)nc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)[C@@H](C)C2)c1C(=O)OC(C)C ZINC000035174285 KI Annotated Anodyne COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)[C@H](O)C3)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2 ZINC000035276592 KI Annotated Anodyne in-vitro COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)[C@@H](O)C3)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2 ZINC000035276596 KI Annotated Anodyne in-vitro CN(Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035803024 KI Annotated Anodyne CN(Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035803025 KI Annotated Anodyne CC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1 ZINC000035881003 KI Annotated Anodyne Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1 ZINC000035881103 KI Annotated Anodyne CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccc([N+](=O)[O-])cc3C2)CC1 ZINC000035923045 KI Annotated Bother CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccc([N+](=O)[O-])cc3C2)CC1 ZINC000035923047 KI Annotated Bother CO/C(N)=N/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000036107570 KI Annotated Mild CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1 ZINC000036113910 KI Annotated Anodyne CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1 ZINC000036113912 KI Annotated Anodyne CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1 ZINC000036113914 KI Annotated Anodyne Oc1n[nH]c([C@H]2C[C@]3(c4ccccc4)N[C@H]2CC[C@@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)n1 ZINC000036126637 KI Annotated Anodyne Oc1n[nH]c([C@@H]2C[C@]3(c4ccccc4)N[C@H]2CC[C@@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)n1 ZINC000036126638 KI Annotated Anodyne OCc1ccc(COC[C@H](OCc2ccccc2)[C@H](O)[C@H](O)[C@@H](COCc2ccc(CO)cc2)OCc2ccccc2)cc1 ZINC000036139922 KI Annotated Anodyne CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCC5CCOCC5)C4)C3)s2)cc1 ZINC000036151871 KI Annotated Anodyne C=CCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1 ZINC000036161503 KI Annotated Mild CCCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O ZINC000036175561 KI Annotated Anodyne CC(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O ZINC000036175565 KI Annotated Anodyne CC(C)(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O ZINC000036175570 KI Annotated Anodyne O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CCC1 ZINC000036175608 KI Annotated Anodyne COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCN1CCCCC1 ZINC000036284566 KI Annotated Mild CCN1CCC(C/N=C(/N)NC(=O)c2cccc(F)c2CCc2cc(Br)ccc2OC)CC1 ZINC000036284575 KI Annotated Mild Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O ZINC000036287157 KI Annotated Anodyne in-vivo Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O ZINC000036287161 KI Annotated Anodyne in-vivo CC[C@H](C)C(=O)N[C@H]1CC[C@H]2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN ZINC000036295007 KI Annotated Anodyne O=C(NCC1CC1)[C@@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1 ZINC000036330379 KI Annotated Anodyne O=C(NCC1CC1)[C@@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1 ZINC000036330380 KI Annotated Anodyne CC(=O)CCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000036330382 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1ccc[n+]([O-])c1 ZINC000036330386 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCCc1c[nH]cn1 ZINC000036330396 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1ncc[nH]1 ZINC000036330398 KI Annotated Anodyne CCCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1c[nH]cn1 ZINC000036330399 KI Annotated Anodyne O=C(NCc1cccnc1)[C@@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CC1 ZINC000036330401 KI Annotated Anodyne C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1 ZINC000036330411 KI Annotated Anodyne C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1 ZINC000036330412 KI Annotated Anodyne C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(S(C)(=O)=O)c(C#N)c1 ZINC000036330419 KI Annotated Mild C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(S(C)(=O)=O)c(C#N)c1 ZINC000036330420 KI Annotated Mild COCCOC(=O)[C@@H]1C[C@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000036348536 KI Annotated Anodyne COCCOC(=O)[C@H]1C[C@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000036348539 KI Annotated Anodyne COCCOC(=O)[C@@H]1C[C@@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000036348543 KI Annotated Anodyne COCCOC(=O)[C@H]1C[C@@]2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1 ZINC000036348546 KI Annotated Anodyne COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cn1 ZINC000036351628 KI Annotated Anodyne CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C5CCOCC5)C4)C3)s2)cc1 ZINC000036351785 KI Annotated Anodyne CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)cc2)cc1 ZINC000036351826 KI Annotated Anodyne NCc1ncc([C@]23CC[C@@H](N(CCCN4C[C@H]5C[C@@H]4CN5)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1 ZINC000036351945 KI Annotated Anodyne C=CCN1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCC(=O)OC(C)(C)C)C1=O ZINC000036375582 KI Annotated Mild C=CCN1Cc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCC(=O)OC(C)(C)C)C1=O ZINC000036375640 KI Annotated Mild COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000036375654 KI Annotated Anodyne CC[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382388 KI Annotated Anodyne CC[C@@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382389 KI Annotated Anodyne COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1 ZINC000036382452 KI Annotated Anodyne COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1 ZINC000036382453 KI Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cccc(Cl)c3)cc1)N[C@@]2(Cc1ccccc1)C(=O)OC ZINC000036386426 KI Annotated Anodyne CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC ZINC000036386468 KI Annotated Anodyne CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O ZINC000036386491 KI Annotated Anodyne CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O ZINC000036386504 KI Annotated Anodyne CC[C@@H](C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC ZINC000036386550 KI Annotated Anodyne CC[C@H](C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC ZINC000036386551 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OC[C@H]2CN3[C@@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 ZINC000036387011 KI Annotated Mild COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1 ZINC000036387251 KI Annotated Anodyne COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(OC)c(OC)cc3C(=O)N12 ZINC000036387254 KI Annotated Anodyne COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl ZINC000036388565 KI Annotated Anodyne CC(=O)O[C@@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@]4(C)OC(C)=O)[nH]3 ZINC000036414918 KI Annotated Bother COc1c(F)ccc2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c12 ZINC000036415486 KI Annotated Anodyne Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccncc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21 ZINC000036436399 KI Annotated Anodyne COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c2cc(OC)c(C)c(OC)c2)cc1CC(=O)O ZINC000036436532 KI Annotated Anodyne in-vitro CCCC[C@@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000036436683 KI Annotated Anodyne CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000036436684 KI Annotated Anodyne O=C(C[C@@H]1CCCN1)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl ZINC000036761657 KI Annotated Anodyne O=C(C[C@H]1CCCN1)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl ZINC000036761661 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000036774642 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000036774643 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)[C@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000036774644 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)[C@H](O)C[C@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000036774645 KI Annotated Anodyne CC1=C(CCCC(=O)NCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000037858538 KI Annotated Mild CC(C)[C@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C[C@@H]1CCCO1 ZINC000037858610 KI Annotated Mild CC(C)[C@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C[C@H]1CCCO1 ZINC000037858611 KI Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2ccc3c(C)c4nc5ccc(O)cc5c4c(C)c3c2)[C@@H]1OC(C)=O ZINC000377376557 KI Annotated Bother CC(=O)O[C@@H]1[C@H](C)O[C@H](n2ccc3c(C)c4nc5ccc(O)cc5c4c(C)c3c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000377376558 KI Annotated Bother CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O[C@@H]1n1ccc2c(C)c3nc4ccc(O)cc4c3c(C)c2c1 ZINC000377376559 KI Annotated Bother CC(=O)O[C@@H]1[C@@H](n2ccc3c(C)c4nc5ccc(O)cc5c4c(C)c3c2)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000377376560 KI Annotated Bother Cn1ccccc1=NC(=O)c1ccc(NC(=O)c2ccc(C(=O)N=C3C=CC(=C(O)Nc4cccc[n+]4C)C=C3)cc2)cc1 ZINC000377591703 KI Annotated Mild O=C(O)C1=C(C[S+]=c2ccn(Cc3ccccc3)cc2)CS[C@@H]2[C@H](N=c3ccn(Cc4ccccc4)cc3)C(=O)N12 ZINC000377819920 KI Annotated Mild CCOC(=O)c1c(-c2ccccc2)n(O)c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2[n+]1=O ZINC000377820006 KI Annotated Anodyne COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]1[C@H]1C[C@H]3[C@H]3C(=O)N(CCN=c4c5ccccc5[nH]c5ccccc45)C(=O)[C@@H]13)[C@@H]1[C@H]3C[C@@H]([C@@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@H]43)[C@H]12 ZINC000377825249 KI Annotated Bother COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]1[C@H]1C[C@H]3[C@H]3C(=O)N(CCN=c4c5ccccc5[nH]c5ccccc45)C(=O)[C@@H]13)[C@H]1[C@@H]2[C@H]2C[C@H]1[C@H]1C(=O)N(CCNC(=O)c3cccc4cc5ccccc5nc34)C(=O)[C@@H]21 ZINC000377825250 KI Annotated Bother COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]1[C@H]1C[C@H]3[C@H]3C(=O)N(CCN=c4c5ccccc5[nH]c5ccccc45)C(=O)[C@@H]13)[C@@H]1[C@H]3C[C@@H]([C@@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@@H]43)[C@H]12 ZINC000377825251 KI Annotated Bother COC(=O)[C@]12O[C@](C(=O)OC)([C@H]3[C@@H]1[C@H]1C[C@H]3[C@@H]3C(=O)N(CCNC(=O)c4cccc5cc6ccccc6nc45)C(=O)[C@H]31)[C@H]1[C@@H]2[C@H]2C[C@H]1[C@H]1C(=O)N(CCN=c3c4ccccc4[nH]c4ccccc34)C(=O)[C@@H]21 ZINC000377825252 KI Annotated Bother CCOc1ccc(NC(=O)/C(CC(=O)c2cn(O)c3ccccc3[n+]2=O)=N\OCCCc2ccccc2)cc1 ZINC000377841282 KI Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N=C3C=C(Nc4ccc(S(=O)(=O)Nc5ccc(OC)nn5)cc4)c4ccccc4C3=O)cc2)nn1 ZINC000377841309 KI Annotated Mild CCc1c(C)c2cc3nc(cc4[nH]c(c5c(=O)n(OC)c(=O)c6c-5nc(cc1n2)C=6C)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3=C/C=C1\C=CC=CN1C ZINC000377842778 KI Annotated Bother CCc1c(C)c2cc3nc(cc4[nH]c(c5c(=O)n(OC)c(=O)c6c-5nc(cc1n2)C=6C)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3=C/C=C1/C=CC=CN1C ZINC000377842781 KI Annotated Bother CC1(C)CC(=O)NN=C1c1ccc2[nH]c(C3CC3)[n+](Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1 ZINC000377846053 KI Annotated Anodyne C[C@@H]1CC(=O)[C@]2(C)CC[C@]3(C)[C@@H](C(=O)[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C ZINC000038139699 KI Annotated Anodyne C[C@H]1CC(=O)[C@]2(C)CC[C@]3(C)[C@@H](C(=O)[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C ZINC000038139700 KI Annotated Anodyne CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C ZINC000038140040 KI Annotated Mild CN1CCN(C/C=C/c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000038140955 KI Annotated Anodyne O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000038140981 KI Annotated Anodyne CC(=O)O[C@@H]1[C@H](CBr)O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000038142690 KI Annotated Reactive CC(=O)O[C@@H]1[C@H](CI)O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O ZINC000038142739 KI Annotated Reactive O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN(CCCl)CCCl)ccc(NCCN(CCCl)CCCl)c21 ZINC000038143214 KI Annotated Reactive C=CCN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc21 ZINC000038143895 KI Annotated Mild [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCN2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038143914 KI Annotated Mild C=CCN1Cc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCS(=O)(=O)c2ccccc2)C1=O ZINC000038143933 KI Annotated Mild C=CC[C@]12N=C(c3ccc(OCCCO)cc3)O[C@H]1c1ccccc1CN(CCS(=O)(=O)c1ccccc1)C2=O ZINC000038143935 KI Annotated Mild C=CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1N(CCS(=O)(=O)c1ccccc1)C2=O ZINC000038143941 KI Annotated Mild [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCCN2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038143967 KI Annotated Clean C=CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(CCS(=O)(=O)c1ccccc1)C2=O ZINC000038143974 KI Annotated Mild C=CCN1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCS(=O)(=O)c2ccccc2)C1=O ZINC000038143982 KI Annotated Mild C=CC[C@]12N=C(c3ccc(OCCCO)cc3)O[C@H]1c1ccccc1N(CCS(=O)(=O)c1ccccc1)C2=O ZINC000038143988 KI Annotated Mild [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NCCN2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000038144136 KI Annotated Mild NC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(O)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000038144409 KI Annotated Anodyne O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccc(OCCO)cc1 ZINC000038144410 KI Annotated Anodyne O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)O)[C@H]12 ZINC000038144411 KI Annotated Anodyne NC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000038144414 KI Annotated Anodyne O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)O)[C@H]12 ZINC000038144416 KI Annotated Anodyne O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1OCCO ZINC000038144423 KI Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145428 KI Annotated Anodyne c1ccc(CCc2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(CCc6ccccc6)nn5)O4)O3)nn2)cc1 ZINC000038145433 KI Annotated Anodyne C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1 ZINC000038145486 KI Annotated Reactive C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1 ZINC000038145487 KI Annotated Reactive CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C ZINC000038145735 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C ZINC000038145736 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C ZINC000038145739 KI Annotated Anodyne CCOC(=O)C1=CC[C@@H](c2cc3ccc(OC)cc3n2C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC ZINC000038146050 KI Annotated Anodyne NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000038146249 KI Annotated Clean NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000038146250 KI Annotated Clean NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000038146255 KI Annotated Reactive NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000038146256 KI Annotated Reactive NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000038146265 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000038146266 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146269 KI Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146270 KI Annotated Clean NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146279 KI Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146280 KI Annotated Clean NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146281 KI Annotated Clean NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146282 KI Annotated Clean C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC[C@@H]4CCO)ccc2-3)CCCC[C@H]1CCO ZINC000038146355 KI Annotated Bother O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000038147118 KI Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3C=C[C@@]12O3 ZINC000038147120 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000038147178 KI Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000038147179 KI Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1Cl ZINC000038147208 KI Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1Cl ZINC000038147209 KI Annotated Anodyne CNC[C@@H]1CCCN1C[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C ZINC000038147601 KI Annotated Anodyne COc1ccc(CCN2C(C(=O)N(C)C)=C(c3ccc(OC)c(OC)c3)[C@@H]3c4cc(OC)c(OC)cc4OC(=O)[C@@H]32)cc1OC ZINC000038148636 KI Annotated Anodyne COc1ccc(CCN2C(C(=O)N(C)C)=C(c3ccc(OC)c(OC)c3)[C@@H]3c4cc(OC)c(OC)cc4OC(=O)[C@H]32)cc1OC ZINC000038148637 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1C/C=C/CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000038148660 KI Annotated Anodyne O=C(N[C@H](Cc1ccccc1)[C@H](O)CN1C/C=C/CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000038148661 KI Annotated Anodyne C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000038149166 KI Annotated Mild CC(C)=CCC/C(C)=C/CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000038149181 KI Annotated Mild O=C1[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1 ZINC000038149188 KI Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@H]4CC[C@@H]23)cc1 ZINC000038149195 KI Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@@H]12)OCc1ccccc1 ZINC000038149196 KI Annotated Reactive CN1CCN(C[C@@H]2CNc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3O2)CC1 ZINC000038149708 KI Annotated Anodyne CN1CCN(C[C@H]2CNc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3O2)CC1 ZINC000038149709 KI Annotated Anodyne CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Br)cc1)N1C(=O)N(c3cccc(F)c3)C(=O)[C@@]21C ZINC000038151048 KI Annotated Anodyne CC(C)C[C@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000038151146 KI Annotated Anodyne CC(C)C[C@@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000038151147 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)cc1 ZINC000038152064 KI Annotated Anodyne Cc1cccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(C)C2=O)c1 ZINC000038152066 KI Annotated Anodyne Cc1ccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(C)C2=O)cc1 ZINC000038152071 KI Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]21Cc1ccccc1 ZINC000038152073 KI Annotated Anodyne CC[C@@]12C(=O)N(c3ccc(OC)cc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000038152083 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1 ZINC000038152089 KI Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccc(C)cc3)C(=O)[C@@]21Cc1ccccc1 ZINC000038152091 KI Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3cccc(C)c3)C(=O)[C@@]21Cc1ccccc1 ZINC000038152099 KI Annotated Anodyne CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N(C)C1 ZINC000038153085 KI Annotated Mild CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N(C)C1 ZINC000038153089 KI Annotated Mild CN(C)c1nsc(-c2ccc(N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nn2)n1 ZINC000038153803 KI Annotated Anodyne CCOC(=O)/C1=C\[C@H]2[C@@H](C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C ZINC000038154020 KI Annotated Anodyne C/C(=C/c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000038154034 KI Annotated Anodyne investigational CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](c2ccc(O)cc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000038155114 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000038155135 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2cccnc2)NC(=O)/C=C\C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000038155140 KI Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(O)c(O)c2)NC(=O)/C=C\C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000038155158 KI Annotated Clean CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3C(N)=O)CC2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000038156565 KI Annotated Anodyne FC(F)(F)c1cc(N2CCOCC2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1 ZINC000038157639 KI Annotated Anodyne Cc1ccc2c(c1O)C(=O)c1ccc(O)c(-c3c(O)ccc4c3C(=O)c3ccc(C)c(O)c3C4=O)c1C2=O ZINC000038228568 KI Annotated Clean O=C1[C@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21 ZINC000038246604 KI Annotated Anodyne O=C1[C@@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21 ZINC000038246605 KI Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(N)c3cc(C(N)=O)ccc43)[nH]c2c(OC)c1OC ZINC000038257584 KI Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3cc(C(N)=O)ccc43)[nH]c2c(OC)c1OC ZINC000038257586 KI Annotated Reactive C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC1 ZINC000038348724 KI Annotated Anodyne O=C(O)CCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000038372504 KI Annotated Anodyne CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@](C)(O)c3cncn3C)=Cc3cccnc32)CC1 ZINC000038432929 KI Annotated Anodyne CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@](C)(O)c3cncn3C)=Cc3cccnc32)CC1 ZINC000038432930 KI Annotated Anodyne COC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](/C=C/c1ccccc1)OC ZINC000038522280 KI Annotated Anodyne O=S(=O)(/N=C(\O)NCCCCCCCN/C(O)=N/S(=O)(=O)c1cccc(Cl)c1)c1cccc(Cl)c1 ZINC000038558761 KI Annotated Mild CCCCCCC(=O)CCCCCCCCC[C@H]1OC(=O)[C@@](COC(C)=O)(NC(C)=O)[C@H]1OC(C)=O ZINC000038750258 KI Annotated Anodyne COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000038792075 KI Annotated Anodyne CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@H]1C(C)C ZINC000038804347 KI Annotated Anodyne in-vivo COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@H](C)[C@@H](C)C3)OCO4 ZINC000038854107 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@]2(CC[C@@](O)([C@H](C)C(=O)CCC(C)C)O2)[C@@]1(C)O ZINC000038972243 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@]2(CC[C@@](O)([C@@H](C)C(=O)CCC(C)C)O2)[C@@]1(C)O ZINC000038972244 KI Annotated Mild CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C(C)[C@@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]12C ZINC000038993946 KI Annotated Mild O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1 ZINC000038995989 KI Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](OC(=O)CCC(=O)O)C/C=C/C=C\C(=O)O1 ZINC000039071676 KI Annotated Anodyne CN(C)c1ccc(C(=O)N2CCN(c3ncnc4c3CN(Cc3ccccc3)CC4)CC2)c2ccccc12 ZINC000039267393 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000039937073 KI Annotated Anodyne Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)Nc3ccc(Br)cc32)c(=O)n(-c2ccccc2)n1C ZINC000004020779 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1OC ZINC000004036528 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1OC ZINC000004036529 KI Annotated Anodyne CN(CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1 ZINC000004036574 KI Annotated Bother CN(CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1 ZINC000004036582 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004036586 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004036587 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2N)cc1OC ZINC000004036840 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2N)cc1OC ZINC000004036845 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000004037612 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000004037620 KI Annotated Bother CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004039383 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004039385 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004039390 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004039393 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004039530 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004039536 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004039539 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004039544 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC ZINC000004040971 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC ZINC000004040973 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1OC ZINC000004040978 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1OC ZINC000004040983 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000004041707 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000004041710 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC ZINC000004041770 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC ZINC000004041771 KI Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 ZINC000004042045 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 ZINC000004042046 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 ZINC000004042047 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 ZINC000004042049 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000004042107 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000004042110 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000004042117 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 ZINC000004042505 KI Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 ZINC000004042519 KI Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 ZINC000004042558 KI Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 ZINC000004042597 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004042607 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004042611 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004042627 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004042646 KI Annotated Bother COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004043574 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004043579 KI Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004043587 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004043594 KI Annotated Anodyne C[C@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 ZINC000004044417 KI Annotated Bother C[C@@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 ZINC000004044419 KI Annotated Bother C[C@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 ZINC000004044420 KI Annotated Bother C[C@@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 ZINC000004044422 KI Annotated Bother CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004044474 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004044476 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004044478 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004044480 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004044526 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004044527 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004044529 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004044532 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004044592 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004044595 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004044598 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004044624 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004044625 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004044627 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004044628 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000004044689 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000004044692 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000004044693 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC ZINC000004044696 KI Annotated Anodyne CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004044834 KI Annotated Anodyne CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004044835 KI Annotated Anodyne CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004044836 KI Annotated Anodyne CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004044838 KI Annotated Anodyne CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044873 KI Annotated Anodyne CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044874 KI Annotated Anodyne CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044877 KI Annotated Anodyne CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044879 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC ZINC000004045120 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC ZINC000004045121 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC ZINC000004045122 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC ZINC000004045123 KI Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004045209 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004045211 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004045214 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004045259 KI Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004045263 KI Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004045268 KI Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004045272 KI Annotated Bother CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000004045514 KI Annotated Anodyne CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000004045515 KI Annotated Anodyne CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000004045516 KI Annotated Anodyne CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000004045517 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004045738 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004045740 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004045742 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004045744 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000004045776 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000004045777 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000004045782 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000004045787 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000004045872 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000004045879 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000004045882 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000004045884 KI Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004045933 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004045934 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004045936 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004045939 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 ZINC000004045961 KI Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 ZINC000004045963 KI Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 ZINC000004045966 KI Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 ZINC000004045969 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004046057 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004046062 KI Annotated Bother COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004046484 KI Annotated Anodyne COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004046488 KI Annotated Anodyne CC(C)N(CCO)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1 ZINC000004048548 KI Annotated Anodyne CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C1 ZINC000004048697 KI Annotated Anodyne CCN(CC)C(=O)[C@H]1CCCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C1 ZINC000004048698 KI Annotated Anodyne C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccc(Cl)cc4Cl)nc3n2)C[C@@H](C)O1 ZINC000004048705 KI Annotated Anodyne C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccc(Cl)cc4Cl)nc3n2)C[C@H](C)O1 ZINC000004048706 KI Annotated Anodyne C[C@@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccc(Cl)cc4Cl)nc3n2)C[C@@H](C)O1 ZINC000004048707 KI Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000004048719 KI Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC[C@@H](CO)C3)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000004048720 KI Annotated Anodyne COc1ccc(CCN(C)c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)cc1OC ZINC000004048863 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004049142 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004049143 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004049144 KI Annotated Anodyne CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004049145 KI Annotated Anodyne O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004049728 KI Annotated Bother O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004049729 KI Annotated Bother CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004050872 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004050873 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004050874 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004050875 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004050955 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004050959 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004050970 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC ZINC000004050976 KI Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004051614 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004051615 KI Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004051617 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004051619 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000004051897 KI Annotated Bother CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000004051898 KI Annotated Bother CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000004051900 KI Annotated Bother CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000004051901 KI Annotated Bother COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004052141 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004052145 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004052149 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)c1OC ZINC000004052154 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000004052180 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000004052184 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000004052269 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000004052270 KI Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004052311 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004052314 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004052318 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1 ZINC000004052322 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004052428 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004052431 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000004052434 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000004052437 KI Annotated Bother CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000004053415 KI Annotated Bother CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000004053429 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000004053546 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000004053548 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000004053552 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000004053554 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC ZINC000004054581 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1OC ZINC000004054582 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC ZINC000004054583 KI Annotated Anodyne CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004054668 KI Annotated Anodyne CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004054669 KI Annotated Anodyne CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004054670 KI Annotated Anodyne COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004055386 KI Annotated Anodyne COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004055387 KI Annotated Anodyne COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004055388 KI Annotated Anodyne COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004055389 KI Annotated Anodyne O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004055478 KI Annotated Anodyne O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004055479 KI Annotated Anodyne O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004055480 KI Annotated Anodyne O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004055481 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004055954 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004055955 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004055956 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004055957 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004055968 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004055969 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004055970 KI Annotated Bother O=C(NCCOc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004056002 KI Annotated Bother O=C(NCCOc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004056003 KI Annotated Bother O=C(NCCOc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004056004 KI Annotated Bother O=C(NCCOc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004056005 KI Annotated Bother CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004056023 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004056024 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004056025 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004056068 KI Annotated Bother CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004056069 KI Annotated Bother CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004056070 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004056071 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004056072 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004056073 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CCOCC2)cc1OC ZINC000004056096 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CCOCC2)cc1OC ZINC000004056097 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)c1 ZINC000004075436 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)c1 ZINC000004075437 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)cc(OC)c1 ZINC000004075456 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 ZINC000004075457 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000004075631 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000004075632 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC ZINC000004075641 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC ZINC000004075642 KI Annotated Bother CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000004075799 KI Annotated Bother CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000004075820 KI Annotated Bother COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000004075993 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC ZINC000004075995 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004076038 KI Annotated Bother COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004076039 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000004076355 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000004076387 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000004076402 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)cc1OC ZINC000004076548 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)cc1OC ZINC000004076550 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)cc1OC ZINC000004076555 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)c(OC)c2OC)cc1OC ZINC000004076564 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000004076619 KI Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000004076628 KI Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000004076640 KI Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000004076655 KI Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000004077736 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000004077745 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004078245 KI Annotated Bother COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004078280 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004078753 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004078788 KI Annotated Bother COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004079233 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004079248 KI Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004079264 KI Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004079277 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004079380 KI Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004079423 KI Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000004079455 KI Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000004079459 KI Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000004079460 KI Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)cc1OC ZINC000004079696 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)cc1OC ZINC000004079704 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004079888 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004079890 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004079892 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004079895 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCc1ccccc1N ZINC000004080052 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCc1ccccc1N ZINC000004080055 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1N ZINC000004080081 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1N ZINC000004080086 KI Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000004080260 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000004080261 KI Annotated Bother O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004080808 KI Annotated Anodyne O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004080810 KI Annotated Anodyne O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004080813 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000004080836 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)cc2OC)c1 ZINC000004080838 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)cc2OC)cc(OC)c1 ZINC000004080889 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)cc2OC)cc(OC)c1 ZINC000004080890 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004081133 KI Annotated Bother COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004081140 KI Annotated Bother COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004081201 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004081203 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004081206 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004081245 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004081247 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004081249 KI Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000004081321 KI Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000004081325 KI Annotated Bother CO[C@@H](CC[C@H](C)[C@@H]1O[C@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)[C@H]1C)c1cccc(O)c1 ZINC000004096640 KI Annotated Anodyne in-vitro CO[C@@H](CC[C@H](C)[C@@H]1O[C@]23C[C@@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)[C@H]1C)c1cccc(O)c1 ZINC000004096641 KI Annotated Anodyne in-vitro CO[C@@H](CC[C@H](C)[C@H]1O[C@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)[C@H]1C)c1cccc(O)c1 ZINC000004096642 KI Annotated Anodyne in-vitro CO[C@@H](CC[C@H](C)[C@H]1O[C@]23C[C@@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)[C@H]1C)c1cccc(O)c1 ZINC000004096643 KI Annotated Anodyne in-vitro COC(=O)c1ccc(O)c([C@H]2c3c(OC)cc(O)c(C(=O)CCc4ccccc4)c3O[C@@H]2C(C)(C)O)c1 ZINC000004098361 KI Annotated Anodyne in-vitro biogenic CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004151913 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004151914 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004151915 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004151916 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCN(CC)CC ZINC000004152077 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCN(CC)CC ZINC000004152078 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCN(CC)CC ZINC000004152080 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCN(CC)CC ZINC000004152082 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004152323 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004152325 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004152326 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN(CC)CC ZINC000004152489 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN(CC)CC ZINC000004152490 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN(CC)CC ZINC000004152491 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN(CC)CC ZINC000004152492 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(F)cc1 ZINC000004152755 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(F)cc1 ZINC000004152757 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCCOC ZINC000004152917 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCCOC ZINC000004152919 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCCOC ZINC000004152920 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCCOC ZINC000004152922 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152944 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152947 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152949 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152992 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152993 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152995 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152998 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004153390 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004153391 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004153392 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004153393 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000004153602 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000004153603 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000004153604 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000004153605 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCOc1ccccc1 ZINC000004153659 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCOc1ccccc1 ZINC000004153660 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCOc1ccccc1 ZINC000004153661 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCOc1ccccc1 ZINC000004153662 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCOc1ccccc1 ZINC000004153671 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCOc1ccccc1 ZINC000004153672 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCOc1ccccc1 ZINC000004153673 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCOc1ccccc1 ZINC000004153674 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCOc1ccccc1 ZINC000004153675 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCOc1ccccc1 ZINC000004153676 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCOc1ccccc1 ZINC000004153677 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCOc1ccccc1 ZINC000004153678 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153737 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153738 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153739 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153740 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153753 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153754 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153755 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153756 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000004153856 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000004153857 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000004153858 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000004153859 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153918 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153919 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153920 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004154020 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004154021 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004154022 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004154023 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154107 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154108 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154109 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154110 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154111 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154112 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154113 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000004154114 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154143 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154144 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154145 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154146 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154147 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154148 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154149 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)ccc1OC ZINC000004154150 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154179 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154180 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154181 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154182 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154183 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154184 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154185 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 ZINC000004154186 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccccc1F ZINC000004154960 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccccc1F ZINC000004154969 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccccc1OC ZINC000004155182 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccccc1OC ZINC000004155183 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1OC ZINC000004155184 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1OC ZINC000004155185 KI Annotated Bother C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000004172834 KI Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000004172836 KI Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004172858 KI Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004172860 KI Annotated Mild CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004173172 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004173173 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004173174 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004173175 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000004173208 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000004173209 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000004182749 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000004182750 KI Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000004189000 KI Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000004189005 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCCN(C)c2ccccc2)c1 ZINC000004189817 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCN(C)c2ccccc2)c1 ZINC000004189834 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004190932 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004195319 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004201946 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000004201947 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000004202007 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000004202009 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000004202011 KI Annotated Clean COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccc(N)cc2)c(OC)c1OC ZINC000004202013 KI Annotated Clean COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccc(N)cc2)cc1OC ZINC000004202106 KI Annotated Clean COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccc(N)cc2)cc1OC ZINC000004202107 KI Annotated Clean COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccc(N)cc2)cc1OC ZINC000004202108 KI Annotated Clean COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccc(N)cc2)cc1OC ZINC000004202109 KI Annotated Clean CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000004202130 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000004202131 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204463 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204464 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204465 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204523 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204524 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204525 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204526 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204527 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204528 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204529 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004204530 KI Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC ZINC000004205297 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1OC ZINC000004205300 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC ZINC000004205306 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1OC ZINC000004205308 KI Annotated Anodyne CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004205428 KI Annotated Anodyne CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004205430 KI Annotated Anodyne CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004205432 KI Annotated Anodyne COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004207104 KI Annotated Anodyne COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004207106 KI Annotated Anodyne COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004207109 KI Annotated Anodyne COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004207111 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004208057 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004208059 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004208062 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004208064 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004208082 KI Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004208083 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004208084 KI Annotated Bother O=C(NCCOc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208153 KI Annotated Bother O=C(NCCOc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208156 KI Annotated Bother O=C(NCCOc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208161 KI Annotated Bother O=C(NCCOc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208164 KI Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004208196 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004208197 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004208198 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004208199 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004208245 KI Annotated Bother CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004208246 KI Annotated Bother CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004208247 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004208248 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004208249 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004208250 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CCOCC2)cc1OC ZINC000004208273 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CCOCC2)cc1OC ZINC000004208274 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000004208558 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000004208559 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004208622 KI Annotated Bother COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004208623 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004208652 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004208653 KI Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004208682 KI Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004208683 KI Annotated Bother CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000004209767 KI Annotated Anodyne O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004210058 KI Annotated Anodyne O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004210064 KI Annotated Anodyne O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004210072 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004211102 KI Annotated Bother COc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004211105 KI Annotated Bother COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004211190 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004211191 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004211193 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004211195 KI Annotated Anodyne COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004211216 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004211218 KI Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004211221 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004211223 KI Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000004211312 KI Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000004211318 KI Annotated Bother C/C=C/[C@@H]1O[C@]2(C(=O)COC(=O)c3cccnc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C ZINC000004213967 KI Annotated Mild in-man CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004215282 KI Annotated Bother CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004215284 KI Annotated Bother CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004215286 KI Annotated Bother CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004215287 KI Annotated Bother CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004215469 KI Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004215471 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004215472 KI Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004215473 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004215528 KI Annotated Bother CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004215530 KI Annotated Bother CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004215532 KI Annotated Bother CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004215534 KI Annotated Bother CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000004229424 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000004229425 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000004229426 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000004229428 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000004229572 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000004229573 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000004229574 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000004229575 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000004229584 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000004229585 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000004229586 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000004229587 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004274913 KI Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004274915 KI Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004274917 KI Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004274919 KI Annotated Anodyne CN(CCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1)c1ccccc1 ZINC000004286740 KI Annotated Anodyne CN(CCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1)c1ccccc1 ZINC000004286750 KI Annotated Anodyne CN(CCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1)c1ccccc1 ZINC000004286758 KI Annotated Anodyne CN(CCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1)c1ccccc1 ZINC000004286766 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004296834 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004296835 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004296836 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004296837 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1 ZINC000004297322 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1 ZINC000004297323 KI Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1 ZINC000004297324 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1 ZINC000004297325 KI Annotated Anodyne CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004297862 KI Annotated Anodyne CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004297864 KI Annotated Anodyne CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004297865 KI Annotated Anodyne CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004297867 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000004298116 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000004298117 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000004298150 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000004298151 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000004313787 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000004313792 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000004313872 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000004313875 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000004325878 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000004325881 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000004325884 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000004325890 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000004325931 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000004325938 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000004325940 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000004325943 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000004325964 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000004325969 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000004325972 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000004325975 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000004325979 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000004325986 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000004325989 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000004325992 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1N ZINC000004332978 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1N ZINC000004332986 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(N)cc1 ZINC000004332995 KI Annotated Clean CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(N)cc1 ZINC000004333002 KI Annotated Clean CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000004333321 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000004333323 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000004333328 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)OCC ZINC000004333329 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000004334168 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000004334171 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000004334174 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000004334178 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004334404 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004334405 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004334406 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004334407 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004334488 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004334490 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337212 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337217 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337220 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337223 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000004338176 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000004338192 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338577 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338582 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338588 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338595 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347255 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347257 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347258 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347260 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347286 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347289 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347290 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004347292 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354413 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354419 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354425 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354433 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004354449 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004354455 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004354459 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004354463 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354488 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354498 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354504 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004354512 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004355312 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004355320 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004355326 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 ZINC000004355336 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004355347 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004355354 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004355366 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004355378 KI Annotated Anodyne COCCCN(C(=S)Nc1cccc(C)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356656 KI Annotated Anodyne COCCCN(C(=S)Nc1cccc(C)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356662 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(S)=Nc1cccc(C)c1)c1cc(C(N)=O)ccc1O2 ZINC000004356689 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)/C(S)=N\c1cccc(C)c1)c1cc(C(N)=O)ccc1O2 ZINC000004356694 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(S)=Nc1cccc(C)c1)c1cc(C(N)=O)ccc1O2 ZINC000004360615 KI Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(S)=Nc1cccc(C)c1)c1cc(C(N)=O)ccc1O2 ZINC000004360623 KI Annotated Mild CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360754 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360758 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360760 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360763 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360773 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360776 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360779 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360782 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 ZINC000004360903 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 ZINC000004360907 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004380512 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004380518 KI Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004380525 KI Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004380531 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004381178 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004381180 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004381182 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004381208 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004381211 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004381215 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2F)c(OC)c1OC ZINC000004382022 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2F)c(OC)c1OC ZINC000004382028 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000004382034 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000004382038 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382068 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382069 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382070 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382074 KI Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382076 KI Annotated Anodyne O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382078 KI Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382079 KI Annotated Anodyne O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000004382081 KI Annotated Anodyne CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C\Br)[C@H]2SC1 ZINC000004383713 KI Annotated Anodyne CC[N+](C)(CC)CCC(=O)Nc1ccc(NC(=O)CC[N+](C)(CC)CC)c2c1C(=O)c1ccccc1C2=O ZINC000004393899 KI Annotated Clean CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004417046 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004417057 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004417088 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004417090 KI Annotated Anodyne C=CC1=C(C)[C@@H](CC2=N/C(=C\c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O ZINC000040164450 KI Annotated Anodyne in-man endogenous C=CC1=C(C)[C@@H](CC2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O ZINC000040164451 KI Annotated Anodyne in-man endogenous CC(C)NS(=O)(=O)c1ccccc1-c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 ZINC000040393223 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccccc1-c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 ZINC000040393545 KI Annotated Anodyne COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1 ZINC000040393853 KI Annotated Anodyne O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@H]1CC[C@@H]2Cc2cc(-c3cn(-c4ccc(F)cc4)cn3)ccc2C1 ZINC000040394466 KI Annotated Anodyne COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCOCC3)sc2c1 ZINC000040394941 KI Annotated Anodyne Cc1noc(C)c1COC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCc1cccc2ccccc12 ZINC000040395124 KI Annotated Bother Cc1noc(C)c1COC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCc1cccc2ccccc12 ZINC000040395125 KI Annotated Bother CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)CN(C)[C@@]21C(=O)N(C)c2ccccc21 ZINC000040401696 KI Annotated Mild O=[N+]([O-])c1cnc(/C=C/c2ccc(/C=N/NC(=S)N3CCC(c4ccccc4)CC3)cc2)n1CCO ZINC000040402243 KI Annotated Mild COc1ccc([C@H]2SCC(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000040403982 KI Annotated Anodyne COc1ccc([C@@H]2SCC(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000040403985 KI Annotated Anodyne CC[C@@]1(O)C[C@H](C(=O)Nc2ccc(-n3cccc(C)c3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000040406776 KI Annotated Anodyne COc1ccc(N/N=C(\c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccc(OC)cc3)nnc2O)cc1 ZINC000040413271 KI Annotated Mild CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(Br)cc3)nn2)O1 ZINC000040414156 KI Annotated Mild C[C@@H]1CN(CC2(c3cccnc3)CCCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040423847 KI Annotated Anodyne CCCOC1=C(I)C(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O ZINC000040424289 KI Annotated Mild C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@]4(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]4(C)O)C(=O)CC[C@]23C)C1 ZINC000040429018 KI Annotated Mild C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(CO[C@]4(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]4(C)O)C(=O)CC[C@@]32C)C1 ZINC000040429020 KI Annotated Mild COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@](C)(N)c3ccccc3)c2=O)c1F ZINC000040430716 KI Annotated Anodyne COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@](C)(N)c3ccccc3)c2=O)c1F ZINC000040430718 KI Annotated Anodyne C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040503804 KI Annotated Anodyne CC(C)CCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@@H](O)C[C@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000040526103 KI Annotated Anodyne CC(C)CCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)C[C@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000040526106 KI Annotated Anodyne CN1CCN(C/C=C/c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000040527564 KI Annotated Anodyne ClC1=C[C@@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCCC4)CC3)[C@H]2C=C1 ZINC000040533391 KI Annotated Mild ClC1=C[C@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCCC4)CC3)[C@H]2C=C1 ZINC000040533393 KI Annotated Mild CCOC(=O)CC[C@H](N[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)C(=O)OCC ZINC000040575407 KI Annotated Anodyne CCOC(=O)CC[C@@H](N[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)C(=O)OCC ZINC000040575409 KI Annotated Anodyne CCOC(=O)CC[C@H](N[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)C(=O)OCC ZINC000040575411 KI Annotated Anodyne CCOC(=O)CC[C@@H](N[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)C(=O)OCC ZINC000040575413 KI Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(OCCCN(C)C)cc2)C3=O)C(=O)O1 ZINC000040577075 KI Annotated Mild CCc1ccccc1[C@H]1CCN(Cc2cccnc2)[C@@H](c2ccc(O)c(NS(C)(=O)=O)c2)[C@@H]1[N+](=O)[O-] ZINC000040602020 KI Annotated Bother CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H](c4ccccc4)CN3)[C@H]2SC1 ZINC000040632323 KI Annotated Anodyne CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H](c4ccccc4)CN3)[C@@H]2SC1 ZINC000040632325 KI Annotated Anodyne CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](c4ccccc4)CN3)[C@H]2SC1 ZINC000040632328 KI Annotated Anodyne CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](c4ccccc4)CN3)[C@@H]2SC1 ZINC000040632330 KI Annotated Anodyne CN(C)CCCNC(=O)CCc1cccc2c1Oc1c(CCC(=O)NCCCN(C)C)cccc1C2(C)C ZINC000040639532 KI Annotated Anodyne C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccoc2)[C@@]3(C)C1(C)C ZINC000040646275 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccoc2)[C@@]3(C)C1(C)C ZINC000040646277 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2cccnc2)[C@@]3(C)C1(C)C ZINC000040650969 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2cccnc2)[C@@]3(C)C1(C)C ZINC000040650971 KI Annotated Mild COC(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000040670000 KI Annotated Anodyne C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccncc2)[C@@]3(C)C1(C)C ZINC000040670088 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC)c2ccncc2)[C@@]3(C)C1(C)C ZINC000040670091 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)NCC)c2ccccc2)[C@@]3(C)C1(C)C ZINC000040670122 KI Annotated Mild C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NCC)c2ccccc2)[C@@]3(C)C1(C)C ZINC000040670125 KI Annotated Mild CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@H](OC)NC1=O ZINC000040682946 KI Annotated Mild CC[C@@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C\C=C/[C@@H]1CCC[C@H](OC(=O)CCCC(C)C)C1)OP(=O)(O)O ZINC000040683475 KI Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C\C=C/[C@@H]1CCC[C@H](OC(=O)CCCC(C)C)C1)OP(=O)(O)O ZINC000040683479 KI Annotated Anodyne in-vitro CC[C@@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C\C=C/[C@@H]1CCC[C@H](OC(=O)CCCC(C)C)C1)OP(=O)(O)O ZINC000040683482 KI Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C\C=C/[C@@H]1CCC[C@H](OC(=O)CCCC(C)C)C1)OP(=O)(O)O ZINC000040683485 KI Annotated Anodyne in-vitro CCC(=O)OCc1cc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)ccc1S(N)(=O)=O ZINC000040763012 KI Annotated Anodyne C=CCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000040786131 KI Annotated Anodyne CC[C@@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)cc3)OC2=O)[C@](O)(C(C)=O)[C@H](O)C1=O ZINC000040818538 KI Annotated Mild in-vivo CC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)cc3)OC2=O)[C@](O)(C(C)=O)[C@H](O)C1=O ZINC000040818540 KI Annotated Mild in-vivo CC[C@@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)cc3)OC2=O)[C@@](O)(C(C)=O)[C@H](O)C1=O ZINC000040818542 KI Annotated Mild in-vivo CC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)cc3)OC2=O)[C@@](O)(C(C)=O)[C@H](O)C1=O ZINC000040818545 KI Annotated Mild in-vivo Cc1ccccc1CN(CC(C)(C)N(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000040835437 KI Annotated Mild CCOC(=O)c1cc2c(CN3CCCC3)c(O)c(OC)cc2nc1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000040846208 KI Annotated Clean CCOC(=O)c1cc2c(CN3CCCC3)c(O)c(OC)cc2nc1C[S@](=O)c1ccc(F)c(F)c1 ZINC000040846210 KI Annotated Clean CC(C)C[C@@H]1N[C@@H](C(=O)Nc2ccccc2)CCCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC1=O ZINC000040859967 KI Annotated Anodyne CCCC[C@H](Sc1nc2c(O)cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000040862532 KI Annotated Anodyne CCCC[C@@H](Sc1nc2c(O)cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000040862534 KI Annotated Anodyne CS(=O)(=O)Oc1cccc(CN(C(=O)C(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1 ZINC000040863036 KI Annotated Anodyne CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000040863136 KI Annotated Anodyne COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cccc(S(C)(=O)=O)c2)cn1 ZINC000040863638 KI Annotated Anodyne CCCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000040866505 KI Annotated Bother CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2C(C)(C)C ZINC000040866664 KI Annotated Bother CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2C(C)(C)C ZINC000040866666 KI Annotated Bother CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(=O)(=O)C(C)C)cc4)c3[N+](=O)[O-])CC2)n1 ZINC000040867229 KI Annotated Bother CC(C)NS(=O)(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 ZINC000040872475 KI Annotated Anodyne CC(=O)NCCNCc1ccc(C(=O)NCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1 ZINC000040873946 KI Annotated Anodyne CN1CCN(CC(=O)N[C@@H]2CC3(N4CCCCC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040876964 KI Annotated Anodyne CN1CCN(CC(=O)N[C@H]2CC3(N4CCCCC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040876967 KI Annotated Anodyne CN1CCN(CC(=O)N[C@@H]2CC3(N4CCCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040876970 KI Annotated Anodyne CCOC(=O)/N=C(\NC)Nc1ccc(-c2ccc(-c3ccc(N/C(=N/C(=O)OCC)NC)cn3)cc2)nc1 ZINC000040878760 KI Annotated Mild CN1CCN(CCC(=O)N2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000040880016 KI Annotated Anodyne CN1CCN(CCC(=O)N2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040880020 KI Annotated Anodyne CN1CCN(CCC(=O)N2CCC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000040880024 KI Annotated Anodyne O=C(CO[C@@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 ZINC000040898524 KI Annotated Reactive O=C(CO[C@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 ZINC000040898527 KI Annotated Reactive COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000040899063 KI Annotated Anodyne COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(C(=O)N3CCCC3)cc1)C2 ZINC000040901456 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000040913464 KI Annotated Bother Cc1cc(C)n2nc(C[C@@H]3C(=O)C[C@@](CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1 ZINC000040913567 KI Annotated Anodyne Cc1cc(C)n2nc(C[C@@H]3C(=O)C[C@](CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1 ZINC000040913569 KI Annotated Anodyne COc1ccc(Cn2c(C)cc3c(c2=O)C=C2CC[C@H]([C@H](C)Cn4cnc(N)c5ncnc4-5)C[C@@H]2O3)cc1 ZINC000040915394 KI Annotated Anodyne COc1ccccc1[C@H]1SCC(=O)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040916254 KI Annotated Anodyne COc1ccccc1[C@@H]1SCC(=O)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040916256 KI Annotated Anodyne COc1ccccc1[C@@H]1[C@H](Cl)C(=O)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040916622 KI Annotated Reactive COc1ccccc1[C@H]1[C@H](Cl)C(=O)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040916624 KI Annotated Reactive COc1ccccc1[C@@H]1[C@@H](Cl)C(=O)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040916626 KI Annotated Reactive COc1ccccc1[C@H]1[C@@H](Cl)C(=O)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040916628 KI Annotated Reactive CC(=O)O[C@H](COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@]1(C)CC[C@@H](C(C)(C)OC(C)=O)O1 ZINC000040917772 KI Annotated Anodyne COc1ccc([C@@H]2[C@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000040918472 KI Annotated Reactive COc1ccc([C@H]2[C@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000040918473 KI Annotated Reactive COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000040918474 KI Annotated Reactive COc1ccc([C@H]2[C@@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000040918475 KI Annotated Reactive C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(Br)cc3)nn2)O1 ZINC000040919251 KI Annotated Mild C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(C(F)(F)F)cc3)nn2)O1 ZINC000040933005 KI Annotated Mild CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(Br)cc3)nn2)O1 ZINC000040934624 KI Annotated Mild CCCC[C@@H]1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000040935550 KI Annotated Anodyne CCCC[C@H]1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000040935552 KI Annotated Anodyne COc1cccc(OC)c1C(=O)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1 ZINC000040936975 KI Annotated Anodyne Nc1ncnc2c1nc(-c1ccc(P3(=O)OCCSSCCO3)o1)n2CCc1ccccc1 ZINC000040937324 KI Annotated Reactive CCN(CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)CC(F)(F)F ZINC000040939253 KI Annotated Bother O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000040939750 KI Annotated Bother C[C@@H]1CN(CC2(c3ccncc3)CCCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040951120 KI Annotated Anodyne COc1cc(OC)c2c(=O)c3cc(N)c(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3n(C)c2c1 ZINC000040952192 KI Annotated Bother O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@H]1CC[C@@H]2Cc2cc(-c3cn(-c4ccccc4F)cn3)ccc2C1 ZINC000040953923 KI Annotated Anodyne CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(S(C)(=O)=O)n5)CC4)cccc3[nH]2)cc1 ZINC000040954236 KI Annotated Anodyne CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CNCc3ccccc3)ccc21 ZINC000040954820 KI Annotated Anodyne CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040954927 KI Annotated Anodyne CN1CCN(CCC(=O)N[C@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040954929 KI Annotated Anodyne CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040954931 KI Annotated Anodyne O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@H]1CC[C@@H]2Cc2cc(-c3cn(-c4cccc(F)c4)cn3)ccc2C1 ZINC000040957558 KI Annotated Anodyne CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)CC1 ZINC000040973220 KI Annotated Anodyne CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCSC)OC(=O)[C@H]1C ZINC000042764593 KI Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(C(F)(F)F)cc3)nn2)O1 ZINC000042803059 KI Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(C(F)(F)F)cc3)nn2)O1 ZINC000042803066 KI Annotated Mild C=C(C)[C@@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000042803393 KI Annotated Mild Cc1ccc([C@@H](CC(N)=O)NC(=O)C[C@H](O)COc2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000042803878 KI Annotated Anodyne Cc1ccc([C@H](CC(N)=O)NC(=O)C[C@H](O)COc2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000042803883 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H](CO)C[C@H](O)C(=O)C(C)(C)O)[C@]12C ZINC000042804384 KI Annotated Anodyne C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3cccc4ccccc34)nn2)O1 ZINC000042804393 KI Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3cccc4ccccc34)nn2)O1 ZINC000042804404 KI Annotated Mild COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(=O)/C=C/c2ccc(O)cc2)ccc1O ZINC000042804494 KI Annotated Anodyne C=C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5OC(C)=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000042805067 KI Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(N)n3)s1)n2CCC(N)=O ZINC000042805932 KI Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24[C@H]3C[C@@H]3O[C@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O[C@H]2O)[C@@H]34)C1 ZINC000042807250 KI Annotated Anodyne COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](OC(=O)c4cccc(Cl)c4)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000042807831 KI Annotated Mild COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](OC(=O)c4cccc(Cl)c4)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000042807836 KI Annotated Mild C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@@]132)C4(C)C ZINC000042808205 KI Annotated Mild CC1=CC[C@@H]([C@@H](C)[C@]2(O)CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@@]32C)OC1=O ZINC000042808719 KI Annotated Anodyne Cc1noc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)n1 ZINC000042809033 KI Annotated Bother CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccc3ccccc3c2)c1 ZINC000042809111 KI Annotated Anodyne Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12 ZINC000042833802 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(=O)/C(C)=C/C)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000042833979 KI Annotated Anodyne C=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000042834322 KI Annotated Mild O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1 ZINC000042834394 KI Annotated Mild COC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@H]21 ZINC000042834644 KI Annotated Mild in-vitro biogenic Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000042835055 KI Annotated Mild CN1CC[C@@]2([C@@]34CCN(C)[C@@H]3N(C)c3ccccc34)c3cccc([C@@]45CCN(C)[C@@H]4N(C)c4ccccc45)c3N[C@@H]12 ZINC000042835133 KI Annotated Anodyne C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C=O)c5cccc6c5[C@@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 ZINC000042835153 KI Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@H]21 ZINC000042835280 KI Annotated Mild in-vitro biogenic C/C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)/C(C)=C\C)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000042835369 KI Annotated Anodyne CC(C)(C)NC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000042835390 KI Annotated Anodyne C=C1C(=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@]13C[C@@H](OC1(C)C)C(C)=C3[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000042835457 KI Annotated Mild CCN1CCN(C(=O)[C@@H](CC(C)C)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1 ZINC000042835467 KI Annotated Bother CCN1CCN(C(=O)[C@H](CC(C)C)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1 ZINC000042835469 KI Annotated Bother CC(=O)O[C@H]1C=C2[C@H]([C@H](O)C[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](O)CCC(C)C)[C@@]2(C)CC[C@H](O)[C@H](OC(C)=O)[C@H]12 ZINC000042835785 KI Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)CC(C)(C)N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000042851109 KI Annotated Mild C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CC(C)C)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000042851163 KI Annotated Anodyne in-vitro CN1CCN(CCCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)CC1 ZINC000042851240 KI Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000042851265 KI Annotated Mild COc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCN(C)CC4)c(NC(=O)CCc4cccnc4)c3)n(C)c2c1 ZINC000042851290 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccc(F)c1 ZINC000042851653 KI Annotated Anodyne C=C1CC[C@]2(C)CC[C@]3(C)[C@H]4[C@H](OC(C)=O)C[C@@]5(COC(C)=O)[C@@H]([C@@H]6O[C@@H]6C(=O)O[C@@H]5C)[C@]4(C)CC[C@@]3(C(=O)OC)[C@]2(O)C1 ZINC000042851958 KI Annotated Mild Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000042851981 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000042851985 KI Annotated Anodyne Cc1ccccc1[C@@]1(O)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cn2)N(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000042852343 KI Annotated Anodyne O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1 ZINC000042852507 KI Annotated Anodyne O=C(/N=c1\sc(CCNc2ncnc3ccsc23)cn1COP(=O)(O)O)Nc1cccc(Cl)c1 ZINC000042852611 KI Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000042875659 KI Annotated Anodyne C=C(C)C(=O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000042875725 KI Annotated Anodyne O=C1[C@@H](Cl)[C@@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O ZINC000042876718 KI Annotated Reactive O=C1[C@@H](Cl)[C@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O ZINC000042876722 KI Annotated Reactive O=C1[C@H](Cl)[C@@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O ZINC000042876727 KI Annotated Reactive O=C1[C@H](Cl)[C@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O ZINC000042876731 KI Annotated Reactive CCCC[C@H](Sc1nc2c(OC)cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000042877452 KI Annotated Anodyne CCCC[C@@H](Sc1nc2c(OC)cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000042877456 KI Annotated Anodyne CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(/C=N\N=C3/SCC(=O)N3c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000042877736 KI Annotated Mild COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)c2c1OC(=O)[C@@]21c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 ZINC000042878617 KI Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCC(N)=O ZINC000042878633 KI Annotated Anodyne CCCCCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000042878810 KI Annotated Mild C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3[N+](=O)[O-])nn2)O1 ZINC000042888462 KI Annotated Mild COC(=O)[C@@H]1C[C@@]2(Br)c3cc(Br)ccc3N3C(=N)[C@](Cc4ccccc4)(N4CCCC4)N1[C@H]32 ZINC000042888937 KI Annotated Anodyne O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@H]1CC[C@@H]2Cc2cc(-c3cn(-c4ccc(F)c(F)c4)cn3)ccc2C1 ZINC000042889376 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O ZINC000042920690 KI Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(-c4ccccc4)c(=O)c3c1O)CC2 ZINC000042921858 KI Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc([C@@H]3NCc4ccccc4N3)c(C(=O)O)c1O)CC2 ZINC000042964169 KI Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc([C@H]3NCc4ccccc4N3)c(C(=O)O)c1O)CC2 ZINC000042964173 KI Annotated Clean Cc1ccc(-c2nn(Cc3nn(CN4CCN(C)CC4)c(=S)n3-c3ccc(F)cc3)c(=O)n2/N=C/c2ccc(F)cc2)cc1 ZINC000042964302 KI Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1c4ccccc4CN[C@@H]31)CC2 ZINC000042964733 KI Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1c4ccccc4CN[C@H]31)CC2 ZINC000042964736 KI Annotated Clean COc1ccccc1C(=O)N1CCN(c2cc(Oc3ccc(C[C@](C)(Oc4ccccc4)C(=O)O)cc3)nc(N)n2)CC1 ZINC000042964884 KI Annotated Anodyne CC(=O)OCCCCn1c(CN2C(=O)/C(=N/OCc3ccc(S(C)(=O)=O)cc3)c3ccccc32)nc2ccccc21 ZINC000042967000 KI Annotated Mild Cc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)no1 ZINC000042988513 KI Annotated Bother C/C1=C\[C@@H](OC(=O)c2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000042988694 KI Annotated Reactive CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)n1 ZINC000042989179 KI Annotated Anodyne CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCCCCCN2CCC[C@@H]2C(N)=O)cc2ccccc21 ZINC000042989369 KI Annotated Anodyne C[C@@](Cc1ccc(Oc2cc(N3CCN(Cc4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000042989955 KI Annotated Anodyne COc1ccc(/C=N/n2c(-c3ccc(C)cc3)nn(Cc3n[nH]c(=S)n3-c3ccc(F)cc3)c2=O)cc1 ZINC000043009833 KI Annotated Mild CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1 ZINC000043010279 KI Annotated Anodyne O=C(c1ccccc1)c1c(C(=O)N2CCN(C(=O)CCl)CC2)nn(-c2ccccc2)c1-c1ccccc1 ZINC000043011582 KI Annotated Reactive C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 ZINC000043013143 KI Annotated Mild C#CCn1cc(C(=O)N[C@H](CC(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 ZINC000043013145 KI Annotated Mild CCCn1c(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)nn(CN2CCOCC2)c1=S ZINC000043014942 KI Annotated Anodyne O=C(O)[C@H]1C[C@H]1Cn1c(=O)c2cc(Br)ccc2n(C(c2ccccc2)c2ccccc2)c1=O ZINC000043014949 KI Annotated Anodyne O=C(O)[C@H]1C[C@@H]1Cn1c(=O)c2cc(Br)ccc2n(C(c2ccccc2)c2ccccc2)c1=O ZINC000043014953 KI Annotated Anodyne O=C(O)[C@@H]1C[C@H]1Cn1c(=O)c2cc(Br)ccc2n(C(c2ccccc2)c2ccccc2)c1=O ZINC000043014956 KI Annotated Anodyne O=C(O)[C@@H]1C[C@@H]1Cn1c(=O)c2cc(Br)ccc2n(C(c2ccccc2)c2ccccc2)c1=O ZINC000043014959 KI Annotated Anodyne Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=C(N2)c2ccccc2C1=O ZINC000043015554 KI Annotated Mild Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=C(N2)c2ccccc2C1=O ZINC000043015557 KI Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4Cc4ccccc4)C3=O)ccc2o1 ZINC000043020569 KI Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCC[C@H]4Cc4ccccc4)C3=O)ccc2o1 ZINC000043020576 KI Annotated Mild CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)n1 ZINC000043020826 KI Annotated Anodyne C[C@](Cc1ccc(Oc2cc(N3CCN(Cc4ccccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000043021139 KI Annotated Anodyne CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000043021326 KI Annotated Anodyne O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(F)cc1F)C2 ZINC000043058946 KI Annotated Anodyne C[C@@H](c1ccccc1C(F)(F)F)n1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21 ZINC000043066632 KI Annotated Anodyne C[C@H](c1ccccc1C(F)(F)F)n1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21 ZINC000043066636 KI Annotated Anodyne COc1cc(-c2cc(SC)nc(Nc3nc(NC(C)C)nc(NC(C)C)n3)n2)cc(OC)c1OC ZINC000043070501 KI Annotated Anodyne CC(=O)O[C@H](C)CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@@H](C)OC(C)=O)c(O)c1-c1ccc(O)cc1 ZINC000043073884 KI Annotated Anodyne CC(=O)O[C@@H](C)CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)OC(C)=O)c(O)c1-c1ccc(O)cc1 ZINC000043073887 KI Annotated Anodyne in-vitro biogenic CN(C)c1ccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)nn(CN3CCOCC3)c2=S)cc1 ZINC000043075357 KI Annotated Mild O=S(=O)(c1ccccc1)c1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccccc2)cc1 ZINC000043076732 KI Annotated Mild Cc1ccc(-c2nn(Cc3n[nH]c(=S)n3-c3ccc(F)cc3)c(=O)n2/N=C/c2ccc(F)cc2)cc1 ZINC000043078490 KI Annotated Mild COCCCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21 ZINC000043078982 KI Annotated Mild Cc1cc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)/N=C(\O)NC4CCCCC4)cc3)n2)ccc1Cl ZINC000043079098 KI Annotated Mild COCCCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)OC)cc3)c3ccccc32)nc2ccccc21 ZINC000043079299 KI Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CC[C@H](Cc5ccccc5)C4)C3=O)ccc2o1 ZINC000043118238 KI Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CC[C@@H](Cc5ccccc5)C4)C3=O)ccc2o1 ZINC000043118251 KI Annotated Mild CCCNc1nc(NCCC)nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)n1 ZINC000043119447 KI Annotated Anodyne COc1ccccc1/C=N/n1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)nn(CN2CCOCC2)c1=S ZINC000043120543 KI Annotated Mild C/C1=C\[C@@H](O)C(=N/OCc2ccccc2)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000043120705 KI Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(Cl)c(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000043129487 KI Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000043133326 KI Annotated Mild in-man CCC[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CC[C@@H]2C3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000043134428 KI Annotated Anodyne Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1 ZINC000043152881 KI Annotated Anodyne Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)[nH]n1 ZINC000043153387 KI Annotated Anodyne in-man Cc1ccnc(NC[C@@H]2CC(=O)N(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1 ZINC000043171696 KI Annotated Anodyne Cc1ccnc(NC[C@H]2CC(=O)N(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1 ZINC000043171698 KI Annotated Anodyne Cc1ccnc(NC[C@@H]2CC(=O)N(c3ccc(C[C@@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1 ZINC000043171700 KI Annotated Anodyne Cc1ccnc(NC[C@H]2CC(=O)N(c3ccc(C[C@@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1 ZINC000043171702 KI Annotated Anodyne Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)OC2CCCC2)cc1F ZINC000043177341 KI Annotated Anodyne COCCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 ZINC000043178531 KI Annotated Anodyne CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1 ZINC000043197874 KI Annotated Anodyne CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)CC(C)(C)OC3=O)CC1 ZINC000043197875 KI Annotated Anodyne N#Cc1sc(N[C@H]2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)O)cc34)C2)nc1N ZINC000043201670 KI Annotated Mild N#Cc1sc(N[C@@H]2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)O)cc34)C2)nc1N ZINC000043201671 KI Annotated Mild N#Cc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1-c1ccccc1 ZINC000043207156 KI Annotated Mild CC(C)(NCCc1ccc(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)cc1)C(=O)OC1CCCC1 ZINC000043208493 KI Annotated Anodyne in-vivo CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)C(=O)c2c(cc(C)c4c(=O)cc([C@@]5(C)O[C@H]5C)oc24)C3=O)C[C@@]1(C)N(C)C ZINC000043219439 KI Annotated Clean in-vitro CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)C(=O)c2c(cc(C)c4c(=O)cc([C@]5(C)O[C@H]5C)oc24)C3=O)C[C@@]1(C)N(C)C ZINC000043219440 KI Annotated Clean in-vitro CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)C(=O)c2c(cc(C)c4c(=O)cc([C@]5(C)O[C@@H]5C)oc24)C3=O)C[C@@]1(C)N(C)C ZINC000043219441 KI Annotated Clean in-vitro COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=CC1=O ZINC000043273973 KI Annotated Reactive COC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=CC1=O ZINC000043273975 KI Annotated Reactive C=C/C=C\[C@H](C)[C@@H](OC(N)=O)[C@@H](C)[C@H](O)CC/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000043307726 KI Annotated Anodyne Nc1ccc(S(=O)(=O)N(CCOC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)c2ncccn2)cc1 ZINC000043322326 KI Annotated Reactive COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043322510 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043322513 KI Annotated Anodyne CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H](c4ccc(C#N)cc4)CN3)[C@H]2SC1 ZINC000043322685 KI Annotated Mild CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H](c4ccc(C#N)cc4)CN3)[C@@H]2SC1 ZINC000043322689 KI Annotated Mild CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](c4ccc(C#N)cc4)CN3)[C@H]2SC1 ZINC000043322692 KI Annotated Mild CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](c4ccc(C#N)cc4)CN3)[C@@H]2SC1 ZINC000043322696 KI Annotated Mild CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3 ZINC000043323165 KI Annotated Anodyne COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C=O)C/C=C/C(C)(C)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13 ZINC000043356620 KI Annotated Anodyne CS(=O)(=O)C[C@H](OP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)c1ccccc1 ZINC000043365823 KI Annotated Reactive CS(=O)(=O)C[C@@H](OP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)c1ccccc1 ZINC000043365825 KI Annotated Reactive CO[C@H]1[C@@H](OC(=O)CCCCCl)[C@@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000043409309 KI Annotated Reactive C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000043422573 KI Annotated Mild in-vitro O=C(NCCCCCc1nnn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450339 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@H]3N=N[C@@H](C)S3)[C@@H](S[C@@H]3N=N[C@H](C)S3)S(=O)(=O)[C@H]12 ZINC000043450515 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@H]3N=N[C@H](C)S3)[C@@H](S[C@@H]3N=N[C@H](C)S3)S(=O)(=O)[C@H]12 ZINC000043450517 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@@H](C)S3)[C@@H](S[C@@H]3N=N[C@H](C)S3)S(=O)(=O)[C@H]12 ZINC000043450519 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@H](C)S3)[C@@H](S[C@@H]3N=N[C@H](C)S3)S(=O)(=O)[C@H]12 ZINC000043450521 KI Annotated Mild O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Cl)c(Cl)c1Cl ZINC000043523873 KI Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)N3CCCCC3)C=CC(=O)[C@]12C ZINC000043532227 KI Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)NCc3ccccc3)C=CC(=O)[C@]12C ZINC000043543812 KI Annotated Mild C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CCC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000043552599 KI Annotated Mild in-vitro CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)O)CC[C@]12CO3 ZINC000043562110 KI Annotated Anodyne in-vitro CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O ZINC000043562134 KI Annotated Anodyne O=C(/C=C/C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc([N+](=O)[O-])cc1 ZINC000043569768 KI Annotated Mild CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000043599202 KI Annotated Anodyne CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000043599205 KI Annotated Anodyne C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](CC[C@@H](C)[C@@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2 ZINC000043606242 KI Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](CC[C@H](C)[C@@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2 ZINC000043606243 KI Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](CC[C@@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2 ZINC000043606244 KI Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](CC[C@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2 ZINC000043606245 KI Annotated Mild COc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@@H](c3ccccc3)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 ZINC000043606371 KI Annotated Reactive O=C1C(Cl)=C(OCCOCCOCCOCCOC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 ZINC000043617444 KI Annotated Mild Cc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@@H](c3ccccc3)[C@H]2C(=O)c2ccc(Br)cc2)cc1 ZINC000043617542 KI Annotated Reactive O=C1C(Cl)=C(OCCOCCOCCOC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 ZINC000043620379 KI Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043640930 KI Annotated Anodyne CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@@H]1C ZINC000043649171 KI Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043649379 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043649382 KI Annotated Anodyne CCOC(=O)N[C@@H](c1cccnc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000043663982 KI Annotated Anodyne CCOC(=O)N[C@@H](c1cccnc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000043663985 KI Annotated Anodyne CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@H]2C[C@@H]4OC(=S)O[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O ZINC000043664372 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000043683232 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000043683234 KI Annotated Anodyne CC[C@@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OC[C@]13C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]1C=C(C(C)C)[C@]34C(=O)O)O[C@@H]2C ZINC000043692920 KI Annotated Mild C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000043693065 KI Annotated Mild CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000043706079 KI Annotated Anodyne CCOC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000043706081 KI Annotated Anodyne CO[C@H]1C(=O)N([C@@H](C2SCCCS2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@H]1/C=C/c1ccccc1 ZINC000043815705 KI Annotated Anodyne CO[C@H]1C(=O)N([C@@H](C2SCCCS2)[C@@H]2OC(C)(C)O[C@H]2[C@H]2COC(C)(C)O2)[C@H]1/C=C/c1ccccc1 ZINC000043815707 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N/N=C\c2ccc(-c3cn4cc(/C=N\NS(=O)(=O)c5ccc(C)cc5)ccc4n3)cc2)cc1 ZINC000043872279 KI Annotated Mild Cc1ccc(S(=O)(=O)N/N=C\c2ccc3nc(-c4ccc(/C=N/NS(=O)(=O)c5ccc(C)cc5)cc4)cn3c2)cc1 ZINC000043872283 KI Annotated Mild Cc1ccc(S(=O)(=O)N/N=C\c2ccc(-c3cn4cc(/C=N/NS(=O)(=O)c5ccc(C)cc5)ccc4n3)cc2)cc1 ZINC000043872287 KI Annotated Mild C/C=C(\C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2[C@H]1OC(C)=O ZINC000043910383 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@@H]3[C@H](O)C1)O2 ZINC000043947136 KI Annotated Mild C[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N(N=C(N)N)C(C)(C)C)cc3)cc2)cc1 ZINC000043967594 KI Annotated Mild Cc1cc(=O)oc2c3c(ccc12)OC[C@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000043990553 KI Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C1 ZINC000044005592 KI Annotated Anodyne COC(=O)[C@]1(C(C)=O)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000044018126 KI Annotated Reactive COC(=O)[C@@]1(C(C)=O)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000044018128 KI Annotated Reactive COC(=O)[C@]1(C(C)=O)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000044018130 KI Annotated Reactive CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)[C@@H](O)[C@@]34O[C@H](C(C)(C)O)[C@@H](C[C@@H](C)[C@@H]3[C@@]12C)O4 ZINC000044018395 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000044031733 KI Annotated Anodyne CC(=O)O[C@@H]1C=C([C@@H]2O[C@@H]3O[C@@H](O)C4=C[C@@H](OC(C)=O)[C@H]5C(C)(C)CCC[C@]5(C)[C@]43O2)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000044031745 KI Annotated Mild CC(=O)O[C@@H]1C=C([C@@H]2O[C@@H]3O[C@H](O)C4=C[C@@H](OC(C)=O)[C@H]5C(C)(C)CCC[C@]5(C)[C@]43O2)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000044031747 KI Annotated Mild CC(=O)O[C@@H]1C=C([C@H]2O[C@@H]3O[C@@H](O)C4=C[C@@H](OC(C)=O)[C@H]5C(C)(C)CCC[C@]5(C)[C@]43O2)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000044031749 KI Annotated Mild CC(=O)O[C@@H]1C=C([C@H]2O[C@@H]3O[C@H](O)C4=C[C@@H](OC(C)=O)[C@H]5C(C)(C)CCC[C@]5(C)[C@]43O2)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000044031751 KI Annotated Mild O=C1c2ccccc2C(=O)N1CCc1nc2cc(Cl)c(Cl)cc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000044032072 KI Annotated Bother CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@@]34O[C@]3(C)[C@H](O)C[C@@H]3[C@H](CC[C@@]3(C)O)C4(C)C)[C@@]2(C)CC[C@H]1O ZINC000044069894 KI Annotated Anodyne CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@@]34O[C@]3(C)[C@H](O)C[C@H]3[C@H](CC[C@@]3(C)O)C4(C)C)[C@@]2(C)CC[C@H]1O ZINC000044069896 KI Annotated Anodyne CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@@]34O[C@]3(C)[C@H](O)C[C@@H]3[C@@H](CC[C@@]3(C)O)C4(C)C)[C@@]2(C)CC[C@H]1O ZINC000044069899 KI Annotated Anodyne CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@@]34O[C@]3(C)[C@H](O)C[C@H]3[C@@H](CC[C@@]3(C)O)C4(C)C)[C@@]2(C)CC[C@H]1O ZINC000044069902 KI Annotated Anodyne CS(=O)(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000044069967 KI Annotated Bother NC(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000044069989 KI Annotated Bother C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)C1)O2 ZINC000044070039 KI Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O ZINC000044086472 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@]2(C)[C@@H]3C[C@@](C)(OC(C)=O)CC(=O)[C@@H]3C[C@@]2(C)[C@H](OC(C)=O)[C@H]2[C@@H](OCc3ccccc3)[C@@H](C)C[C@@]21O ZINC000044086984 KI Annotated Anodyne CC1(C)[C@]2(C(=O)O[C@H]3CCc4ccc5ccc(=O)oc5c4[C@H]3OC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 ZINC000044087009 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@@H](OC)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000044137931 KI Annotated Mild COc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@@H](c3ccccc3)[C@H]2C(=O)c2ccc(Br)cc2)cc1 ZINC000044138104 KI Annotated Reactive Cc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@@H](c3ccccc3)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 ZINC000044145954 KI Annotated Reactive O=C(N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)n1cc(CN2CCN(c3cnccn3)CC2)nn1)OC1CCCC1 ZINC000044156942 KI Annotated Anodyne COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O ZINC000044182214 KI Annotated Reactive COC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O ZINC000044182217 KI Annotated Reactive CCCCCCCCCCCCNC[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000044201688 KI Annotated Mild CCCCCCCCCCCCNC[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000044201690 KI Annotated Mild CCCCCCCCCCCCNC[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 ZINC000044201692 KI Annotated Mild CCCCCCCCCCCCNC[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 ZINC000044201694 KI Annotated Mild CCN(CC)CCNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCCN(CC)CC)c2ccccc12 ZINC000044202032 KI Annotated Mild CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@H]2CCOC2=O)O1 ZINC000044265153 KI Annotated Anodyne CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@H]2CCOC2=O)O1 ZINC000044265156 KI Annotated Anodyne CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@H]2CCOC2=O)O1 ZINC000044265160 KI Annotated Anodyne NC(=O)N/N=C/c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1 ZINC000044280779 KI Annotated Reactive C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@H](O)C1=O ZINC000044280800 KI Annotated Mild in-vitro CC(=O)O[C@H]1C=CC(=O)[C@@]2(C)C1=C[C@H](OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)[C@@]3(C)CC[C@@H]12 ZINC000044281489 KI Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(C(F)(F)F)cc3)nn2)O1 ZINC000044281669 KI Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(C(F)(F)F)cc3)nn2)O1 ZINC000044281676 KI Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@]13C[C@@H](OC1(C)C)C(C)=C3[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000044305097 KI Annotated Mild C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCN(c4ccccc4)CC3)nn2)O1 ZINC000044305646 KI Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000044306697 KI Annotated Mild CC1=CC[C@@H]([C@@H](C)[C@@H]2CC[C@@]3(CO)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C)OC1=O ZINC000044306862 KI Annotated Anodyne CN(C)CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1 ZINC000044307052 KI Annotated Anodyne CCCC[C@@H]1CN(S(=O)(=O)c2ccccn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000044307116 KI Annotated Anodyne CCCC[C@H]1CN(S(=O)(=O)c2ccccn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000044307120 KI Annotated Anodyne Cc1ccccc1CN([C@H]1CC[C@@H](N(Cc2cncn2C)c2ccc(C#N)cc2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000044307759 KI Annotated Mild Cc1ccccc1CN([C@@H]1CCC[C@@H]1N(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000044307980 KI Annotated Mild CC(=O)Nc1ccc(-c2ccc([C@H](CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)cc1 ZINC000044308042 KI Annotated Anodyne CC(=O)Nc1ccc(-c2ccc([C@@H](CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)cc1 ZINC000044308046 KI Annotated Anodyne C=CCN1C[C@H](OC)[C@@H](C)O[C@@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)C1 ZINC000044324131 KI Annotated Mild COc1cccc(N/N=C(\c2cc(OC)c(OC)c(OC)c2)c2nc(-c3cc(OC)c(OC)c(OC)c3)nnc2O)c1 ZINC000044350691 KI Annotated Mild C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](NS(C)(=O)=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000044350718 KI Annotated Anodyne Cc1ccccc1CN([C@@H]1CC[C@@H](N(Cc2cncn2C)c2ccc(C#N)cc2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000044350732 KI Annotated Mild C[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](NS(C)(=O)=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000044350861 KI Annotated Anodyne COC(=O)[C@H]1[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]21COC(C)=O ZINC000044351123 KI Annotated Anodyne COc1ccccc1N/N=C(\c1cc(OC)c(OC)c(OC)c1)c1nc(-c2cc(OC)c(OC)c(OC)c2)nnc1O ZINC000044351125 KI Annotated Mild CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000044351212 KI Annotated Anodyne COc1ccc(N/N=C(\c2cc(OC)c(OC)c(OC)c2)c2nc(-c3cc(OC)c(OC)c(OC)c3)nnc2O)cc1 ZINC000044351274 KI Annotated Mild C=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000044351281 KI Annotated Anodyne COc1ccc(-c2nnc(O)c(/C(=N/Nc3cc(OC)c(OC)c(OC)c3)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000044351516 KI Annotated Mild C=C(C)[C@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000044351639 KI Annotated Mild CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(O)C[C@]3(C)CC[C@@H]4[C@](C)(CC[C@H](O)[C@]4(C)C(=O)O)[C@H]3CC[C@H]21 ZINC000044351718 KI Annotated Anodyne in-vitro biogenic COc1cccc2cc(CSc3nc4ccccc4n3[C@H]3C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)oc12 ZINC000044351799 KI Annotated Anodyne CN(C)CCNC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1 ZINC000044352184 KI Annotated Anodyne O=S(=O)(/N=C(\O)NCCCCCCCCN/C(O)=N/S(=O)(=O)c1cccc(Cl)c1)c1cccc(Cl)c1 ZINC000044352216 KI Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000044352286 KI Annotated Mild CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000044352532 KI Annotated Bother CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000044352534 KI Annotated Bother Cc1ccccc1CN([C@H]1CCC[C@@H]1N(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000044358530 KI Annotated Mild C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6C[C@@]7(C)C(=C[C@H]65)[C@H](C)CC[C@@H]7O)[C@H](C(C)=C3C[C@@H]12)[C@@H]4OC(C)=O ZINC000044358737 KI Annotated Mild O=C(CN1CCN(C(=O)c2cccc(Cl)c2)CC1)Nc1ccc2c(c1)CCc1nnc(Cc3ccccc3)n1-2 ZINC000044361064 KI Annotated Anodyne CN1CCN(CCCn2nnc3c(Br)c(Br)c(Br)c(Br)c32)CC1 ZINC000044361225 KI Annotated Anodyne C=CCOC(=O)N[C@H]1c2cc(OCOCCOC)ccc2N(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](CC(=O)O)[C@@H]1O ZINC000044361698 KI Annotated Mild C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@H](OC(=O)C(C)C)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]32[C@@H](O)C[C@H]1C ZINC000044386810 KI Annotated Anodyne C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@@H](O)C[C@H](C)C(=O)O)C[C@@H](O)[C@]23C)[C@@]1(C)CCC(=O)OC ZINC000044386976 KI Annotated Mild C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@@H](O)C[C@@H](C)C(=O)O)C[C@@H](O)[C@]23C)[C@@]1(C)CCC(=O)OC ZINC000044386979 KI Annotated Mild C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@H](O)C[C@H](C)C(=O)O)C[C@@H](O)[C@]23C)[C@@]1(C)CCC(=O)OC ZINC000044386982 KI Annotated Mild C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@H](O)C[C@@H](C)C(=O)O)C[C@@H](O)[C@]23C)[C@@]1(C)CCC(=O)OC ZINC000044386985 KI Annotated Mild COc1cc2c(cc1OCCCCCSc1nnc3n1S(=O)(=O)c1ccccc1N3C)N=C[C@@H]1CCCN1C2=O ZINC000044387169 KI Annotated Anodyne CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(=O)(=O)C(C)C)cc4F)c3[N+](=O)[O-])CC2)n1 ZINC000044387287 KI Annotated Bother C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C ZINC000044387647 KI Annotated Anodyne Cc1cc2cc(N/C(=N\C(=O)c3sc(C)nc3C)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000044387732 KI Annotated Mild O=c1c2cc(Br)ccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccc(O)cc1 ZINC000044388052 KI Annotated Mild Nc1nc(CCCNC(=O)c2cc(Br)c(Br)n2-c2ccc(Br)cc2)c[nH]1 ZINC000044388381 KI Annotated Anodyne C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@]23C(=C[C@@H](OC(=O)CC(C)C)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000044404017 KI Annotated Mild C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@]12CC[C@]3(C)[C@@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]13O2 ZINC000044404957 KI Annotated Anodyne Cn1cncc1CN1C[C@H](N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)C[C@H]2CC(C#N)=CC=C21 ZINC000044405038 KI Annotated Reactive Cn1cncc1CN1C[C@@H](N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)C[C@H]2CC(C#N)=CC=C21 ZINC000044405042 KI Annotated Reactive COc1ccc(N/C(=N\C(=O)c2cc(Cl)cc(Cl)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000044405727 KI Annotated Mild COC(C)(C)[C@@H](O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C ZINC000044406027 KI Annotated Anodyne COC(C)(C)[C@@H](O)[C@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C ZINC000044406031 KI Annotated Anodyne COC(C)(C)[C@H](O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C ZINC000044406035 KI Annotated Anodyne COC(C)(C)[C@H](O)[C@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C ZINC000044406039 KI Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000044417329 KI Annotated Anodyne O=C(CO[C@@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)NNC(=S)Nc1ccc(Cl)cc1 ZINC000044417451 KI Annotated Reactive O=C(CO[C@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)NNC(=S)Nc1ccc(Cl)cc1 ZINC000044417455 KI Annotated Reactive COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1cccc([C@H](C)N3CCOCC3)c1)C2 ZINC000044417710 KI Annotated Anodyne COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1cccc([C@@H](C)N3CCOCC3)c1)C2 ZINC000044417714 KI Annotated Anodyne COc1cc(/C(=N\Nc2ccccc2)c2nc(-c3cc(OC)c(OC)c(OC)c3)nnc2O)cc(OC)c1OC ZINC000044417802 KI Annotated Mild CCc1nc(/C=C(\C)[C@@H]2C[C@@H]3O[C@@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 ZINC000044417914 KI Annotated Anodyne C=C(C)[C@H]1Cc2c(ccc(OC)c2OC/C=C(\C)CO)C2=C1C(=O)C(c1ccc(O)cc1)=C(OC)C2=O ZINC000044418274 KI Annotated Mild O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)c(F)c2)CN1C(=O)Nc1ccc(Cl)cc1 ZINC000044418710 KI Annotated Anodyne CN(C)c1ccc([C@@H]2[C@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000044418786 KI Annotated Reactive CN(C)c1ccc([C@H]2[C@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000044418790 KI Annotated Reactive CN(C)c1ccc([C@@H]2[C@@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000044418794 KI Annotated Reactive CN(C)c1ccc([C@H]2[C@@H](Cl)C(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000044418798 KI Annotated Reactive C=C(C)[C@@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000044430350 KI Annotated Mild C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@]23C(=C[C@@H](OC(=O)[C@@H](C)CC)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000044430354 KI Annotated Mild C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@]23C(=C[C@@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000044430355 KI Annotated Mild COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCCNCC5)c(Cl)c4=O)c3C)cc2)cn1 ZINC000044430383 KI Annotated Anodyne Cc1ccc([C@@]2(O)C[C@H](C(=O)Nc3ccc(-n4ccccc4=O)cn3)N(C(=O)Nc3ccc(Cl)cc3)C2)cc1 ZINC000044430388 KI Annotated Anodyne COc1cc(N/N=C(\c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccccc3)nnc2O)cc(OC)c1OC ZINC000044430488 KI Annotated Mild CN(C)c1ccc([C@H]2SCC(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000044430545 KI Annotated Clean CN(C)c1ccc([C@@H]2SCC(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 ZINC000044430547 KI Annotated Clean CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccc(F)nc3)s1)n2CCC(N)=O ZINC000044430595 KI Annotated Anodyne O=C1CCSSCCC(=O)Nc2cccc(n2)NC(=O)CCSSCCC(=O)Nc2cccc(n2)N1 ZINC000044430611 KI Annotated Reactive O=C(/N=c1\sc(CCNc2ncnc3ccsc23)cn1COC(=O)C1CCNCC1)Nc1cccc(Cl)c1 ZINC000044430623 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@]2(CC[C@@](O)([C@H](C)[C@@H](CCC(C)C)OC(C)=O)O2)[C@@]1(C)O ZINC000044430735 KI Annotated Mild CC(=O)O[C@@H](CCC(C)C)[C@@H](C)[C@]1(O)CC[C@@]2(O1)[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)O ZINC000044430737 KI Annotated Mild COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC)c(C)c(OC(C)=O)c(C(C)=O)c1OC(C)=O ZINC000044430814 KI Annotated Anodyne O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2)CN1C(=O)Nc1ccc(Cl)cc1 ZINC000044430841 KI Annotated Anodyne COc1c(O)cc(/C=C/c2cc(O)cc3c2[C@@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1O ZINC000044430967 KI Annotated Anodyne in-man COc1c(O)cc(/C=C/c2cc(O)cc3c2[C@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1O ZINC000044430969 KI Annotated Anodyne in-man C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCC(c4ccccc4)CC3)nn2)O1 ZINC000044431440 KI Annotated Mild CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1 ZINC000044460345 KI Annotated Anodyne CC(C)Oc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1 ZINC000004522017 KI Annotated Reactive CCCOc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1 ZINC000004522063 KI Annotated Reactive O=C1C(C2=N[C@@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 ZINC000004653072 KI Annotated Mild COc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)CCc3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004732965 KI Annotated Anodyne COc1ccc(N2C(=O)CC[C@H](C(=O)N(C)CCc3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004732968 KI Annotated Anodyne COc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)CCc3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004732971 KI Annotated Anodyne COc1ccc(N2C(=O)CC[C@H](C(=O)N(C)CCc3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004732974 KI Annotated Anodyne CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3c4ccc(F)cc4CC[C@H]3C)c21 ZINC000004757962 KI Annotated Anodyne CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3c4ccc(F)cc4CC[C@@H]3C)c21 ZINC000004757964 KI Annotated Anodyne Cc1cc(CN2CCCN(c3ccc4c(c3)CCN(Cc3ccc(-c5ncc[nH]5)cc3)CC4)CC2)n(C)n1 ZINC000045167102 KI Annotated Anodyne COc1ccc(CNCc2ccc(F)cc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1 ZINC000045186737 KI Annotated Anodyne CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)C(Cl)(Cl)Cl)CC2)c1 ZINC000045187107 KI Annotated Anodyne CN(C)CCCN1CCN(C(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1 ZINC000045187408 KI Annotated Anodyne COc1ccc(CNCc2ccc(F)cc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(C)c1 ZINC000045188517 KI Annotated Anodyne COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCN4CCC(CCN(C)C)CC4)c3)nc2)cn1 ZINC000045190362 KI Annotated Anodyne COc1ccc2ccc(F)c(CC(=O)N3CCO[C@H](CNCc4cccc(-c5ccsc5)n4)C3)c2n1 ZINC000045192150 KI Annotated Anodyne COc1ccc2ccc(F)c(CC(=O)N3CCO[C@@H](CNCc4cccc(-c5ccsc5)n4)C3)c2n1 ZINC000045192152 KI Annotated Anodyne CCn1c(-c2cc(C)on2)nc2cnc(Oc3ccc(C(=O)N4CC(=O)N(C)[C@@H]4C(C)(C)C)cc3)cc21 ZINC000045194620 KI Annotated Anodyne CCn1c(-c2cc(C)on2)nc2cnc(Oc3ccc(C(=O)N4CC(=O)N(C)[C@H]4C(C)(C)C)cc3)cc21 ZINC000045194623 KI Annotated Anodyne Cn1c(NC(=O)C2CCC(CNC(=O)c3ccc(O)c(-c4cccc([N+](=O)[O-])c4)c3)CC2)nc2ccccc21 ZINC000045195607 KI Annotated Bother CN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ncc(-c4cccc(F)c4)cn3)c2)CC1 ZINC000045202191 KI Annotated Anodyne COc1ccc(CNCCc2cccs2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1 ZINC000045210197 KI Annotated Anodyne CCN(CCNc1nc(NCCc2cnc[nH]2)nc(N(CCC#N)Cc2ccccc2)n1)c1cccc(C)c1 ZINC000045230522 KI Annotated Mild COc1ccc2ccc(F)c(CC(=O)N3CCO[C@H](CNCc4cccc(-c5ccc(F)cc5)n4)C3)c2n1 ZINC000045231073 KI Annotated Anodyne COc1ccc2ccc(F)c(CC(=O)N3CCO[C@@H](CNCc4cccc(-c5ccc(F)cc5)n4)C3)c2n1 ZINC000045231078 KI Annotated Anodyne Cc1cc(F)ccc1Oc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc2c1S(=O)(=O)CCC2 ZINC000045238522 KI Annotated Anodyne CCOC(=O)c1nc(NC(=O)c2csc(C3CCN(C(=O)NCCC4=CCCCC4)CC3)n2)cn1C ZINC000045253098 KI Annotated Anodyne Cc1cc2cc(N/C(=N\C(=O)c3ccsc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000045253448 KI Annotated Mild C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)C[C@H](C)[C@@]1(C)O ZINC000045253479 KI Annotated Anodyne COc1cc([C@@H]2C(C#N)=C(N)N(c3cc(OC)c(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000045286887 KI Annotated Reactive COc1cc([C@H]2C(C#N)=C(N)N(c3cc(OC)c(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000045286889 KI Annotated Reactive COc1cc(N2C(N)=C(C#N)[C@@H](Cc3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC ZINC000045288446 KI Annotated Reactive COc1cc(N2C(N)=C(C#N)[C@H](Cc3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC ZINC000045288448 KI Annotated Reactive Cc1cc(C)cc(Sc2c(Cn3cnc(C)c3/C=N/O)c(C)[nH]c(=O)c2I)c1 ZINC000045290695 KI Annotated Mild C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)C[C@H](C)[C@]1(C)O ZINC000045291070 KI Annotated Anodyne CCCOc1c(C(=O)N/N=C(\C)c2ccccn2)sc(C(=O)N/N=C(\C)c2ccccn2)c1OCCC ZINC000045291230 KI Annotated Reactive Cc1cc(C)cc(Sc2c(Cn3nc(CC#N)nc3C)c(C)[nH]c(=O)c2I)c1 ZINC000045291583 KI Annotated Mild C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(O)c(OC)c2O)C[C@H](C)[C@@]1(C)O ZINC000045299409 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccs2)N[C@H](c2cccs2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000045299793 KI Annotated Anodyne Cc1cc(C)cc(Sc2c(CN3CCO[C@H](CC#N)C3)c(C)[nH]c(=O)c2I)c1 ZINC000045300846 KI Annotated Mild Cc1cc(C)cc(Sc2c(CN3CCO[C@@H](CC#N)C3)c(C)[nH]c(=O)c2I)c1 ZINC000045300847 KI Annotated Mild COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000045302390 KI Annotated Anodyne COc1ccc(CNCc2ccsc2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1 ZINC000045303029 KI Annotated Anodyne COc1ccc(CNCCc2cccs2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1 ZINC000045303203 KI Annotated Anodyne COc1ccc(CNCc2ccc(F)cc2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1 ZINC000045314612 KI Annotated Anodyne CC1(C)C[C@@]2(OC(=O)N(Cc3ccc(NS(C)(=O)=O)cc3)C2=N)c2cc(Br)ccc2O1 ZINC000045314771 KI Annotated Anodyne CC1(C)C[C@]2(OC(=O)N(Cc3ccc(NS(C)(=O)=O)cc3)C2=N)c2cc(Br)ccc2O1 ZINC000045314776 KI Annotated Anodyne COCC[C@@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CCO1 ZINC000045314971 KI Annotated Anodyne COCC[C@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CCO1 ZINC000045314975 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)C[C@H](C)[C@@]1(C)O ZINC000045315155 KI Annotated Anodyne CC(C)[C@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000045319861 KI Annotated Anodyne CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000045319865 KI Annotated Anodyne COc1cccc(CN(C(=O)Nc2ccccc2F)[C@H]2C[C@H]3C(=O)Nc4cc(F)ccc4C(=O)N3C2)c1 ZINC000045324145 KI Annotated Anodyne Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(CC5CCNCC5)CC4)cc3)nc(N(C)C)nc2c1 ZINC000045324374 KI Annotated Anodyne CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(F)c2)C1 ZINC000045337359 KI Annotated Anodyne CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2F)C1 ZINC000045337686 KI Annotated Anodyne COc1cccc2c1OC[C@H](Cc1ccc(OCCN(C)C)cc1)N(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000045347498 KI Annotated Anodyne CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1 ZINC000045352698 KI Annotated Anodyne COc1ccc2c(c1)OC[C@H](Cc1ccc(OCCN(C)C)cc1)N(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000045354098 KI Annotated Anodyne CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)C2CCCCC2)c1O ZINC000045356419 KI Annotated Anodyne CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@H](O)c3cncn3C)=Cc3cccnc32)CC1 ZINC000045364671 KI Annotated Anodyne CN(C)CC/N=C(\N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCN(C)C)cc4[nH]3)cc2)cc1 ZINC000045366626 KI Annotated Mild COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(=O)c2ccco2)=CC3=O)c2[nH]c3ccccc3c2c1C ZINC000045369886 KI Annotated Mild COC1(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(-c5c(C)nn(C)c5C)c4o3)cn2)CCOCC1 ZINC000045374900 KI Annotated Anodyne COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1 ZINC000045385431 KI Annotated Anodyne Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1 ZINC000045386015 KI Annotated Mild Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21 ZINC000045391676 KI Annotated Anodyne CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)ccc2F)C1 ZINC000045391743 KI Annotated Anodyne O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000045484781 KI Annotated Bother CCOC(=O)c1cc2c(CN3CCN(C)CC3)c(O)c(OC)cc2nc1CSc1ccc(F)c(F)c1 ZINC000045495247 KI Annotated Clean O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000045496703 KI Annotated Bother CCN(CC)C(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@]4(CO4)[C@H](OC(=O)N(CC)CC)[C@@H]12)C3(C)C ZINC000473082650 KI Annotated Mild CC(C)n1[nH]c(=NC(=O)NCCO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@H]3C2)c1 ZINC000473082664 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)NCCO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@@H]3C[C@H]3C2)c1 ZINC000473082665 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)NCCO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@@H]3C2)c1 ZINC000473082666 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)/C(C)=C/[C@@H]3[C@H](CC[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]12)C3(C)C ZINC000473082667 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)N2CC(O)C2)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@H]3C2)c1 ZINC000473082705 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)N2CC(O)C2)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@@H]3C[C@H]3C2)c1 ZINC000473082709 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)N2CC(O)C2)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@@H]3C2)c1 ZINC000473082711 KI Annotated Anodyne CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)N4CCOCC4)O3)O2)O1 ZINC000473083167 KI Annotated Anodyne CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)N(CCOC)CCOC)O3)O2)O1 ZINC000473084568 KI Annotated Anodyne C/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccco3)[C@H]3[C@@H](OC(=O)c4ccco4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C ZINC000473084900 KI Annotated Mild COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OCCCCCCN3CCN(CCO)CC3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000473086058 KI Annotated Anodyne c1ccc(-c2nc3ncccn3c2CN2CCN(Cc3c(-c4ccccc4)nc4ncccn34)CC2)cc1 ZINC000473086315 KI Annotated Anodyne O=C(O)CN(Cc1ccc(C(F)(F)C(F)(F)C(F)(F)F)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1 ZINC000473087586 KI Annotated Mild Cc1nc2ccccc2n1CC(=O)N(c1ccc(NS(C)(=O)=O)cc1)[C@@H](C(=O)NC(C)(C)C)c1ccsc1 ZINC000473088411 KI Annotated Anodyne Cc1nc2ccccc2n1CC(=O)N(c1ccc(NS(C)(=O)=O)cc1)[C@H](C(=O)NC(C)(C)C)c1ccsc1 ZINC000473088413 KI Annotated Anodyne CC(C)S(=O)(=O)c1nn(C)cc1N=c1[nH]c(Nc2ccc(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl ZINC000473089311 KI Annotated Anodyne CC(C)S(=O)(=O)c1nn(C)cc1N=c1[nH]c(Nc2cc(C#N)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl ZINC000473089350 KI Annotated Mild C/C(=C\CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H]1CC3=O)C(=O)O ZINC000473094000 KI Annotated Mild CC(C)S(=O)(=O)c1nn(C)cc1N=c1[nH]c(Nc2cc(F)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl ZINC000473095980 KI Annotated Anodyne COCCN(CC1CCN(Cc2nc3ccccc3s2)CC1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000473097883 KI Annotated Bother CCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](COC(=O)CCCCC)O[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000473098115 KI Annotated Mild CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(C[C@H](CC)c2ccccc2)C(=O)C1=O ZINC000473098445 KI Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(C[C@@H](CC)c2ccccc2)C(=O)C1=O ZINC000473099084 KI Annotated Anodyne COc1cccc(CN2CCc3cc4c(c(OC)c3[C@@H]2[C@H]2OC(=O)c3c2ccc(OC)c3OC)OCO4)c1 ZINC000473100569 KI Annotated Anodyne C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cc(F)c(N4CCC(O)CC4)c(F)c3)ncc2Cl)c1 ZINC000473102922 KI Annotated Anodyne COc1ccc(CN2CCc3cc4c(c(OC)c3[C@@H]2[C@H]2OC(=O)c3c2ccc(OC)c3OC)OCO4)cc1 ZINC000473102938 KI Annotated Anodyne CCCCCCCC(=O)Oc1ccc(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(O)nc3=O)O2)cc1 ZINC000473102984 KI Annotated Mild COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1Cc1ccc([N+](=O)[O-])cc1 ZINC000473103014 KI Annotated Bother CS(=O)(=O)c1cnc(O[C@@H]2CC[C@@H](OC3CCN(CC4(C(F)(F)F)CCCC4)CC3)CC2)cn1 ZINC000473106462 KI Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O ZINC000473108265 KI Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C2CCCCC2)cc1 ZINC000473109452 KI Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@H]2C2CCCCC2)cc1 ZINC000473109453 KI Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC23CC4CC(CC(C4)C2)C3)C(=O)C1=O ZINC000473111438 KI Annotated Anodyne CN1C[C@@H](c2ccco2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 ZINC000473111439 KI Annotated Anodyne CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCOC(C)=O)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O ZINC000473112665 KI Annotated Mild CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@]1(C)O ZINC000473112786 KI Annotated Anodyne C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O ZINC000473114622 KI Annotated Mild CCN(C(=O)c1ccc(CN=c2nc(N3CCCc4ccccc43)[nH]c(=NCN3CCN(C)CC3)[nH]2)cc1)c1cccc(C)c1 ZINC000473115327 KI Annotated Anodyne COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](OC(=O)N=c3[nH]nc(C4CC4)s3)CC1)NS2(=O)=O ZINC000473115401 KI Annotated Mild CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)cn12 ZINC000473115879 KI Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O ZINC000473118828 KI Annotated Anodyne C/C1=C\[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O ZINC000473118942 KI Annotated Anodyne C/C1=C\[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O ZINC000473118962 KI Annotated Anodyne C/C1=C\[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O ZINC000473118969 KI Annotated Anodyne C/C1=C\[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O ZINC000473118974 KI Annotated Anodyne Cc1cc(OCc2ccc(F)cc2F)cc(=O)n1Cc1cn(Cc2cccc(Br)c2)nn1 ZINC000473119358 KI Annotated Anodyne CC1=CCC[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)C[C@@]4(COC(=O)[C@@H]4O)O[C@@]3(C)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@]12C ZINC000473120667 KI Annotated Anodyne CC(C)(O)CCC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(CC[C@]12C)C(C)(C)[C@@H]1CC[C@H]3O1 ZINC000473121719 KI Annotated Anodyne Cc1cc(O)c2c(c1)[C@H]1OC(=O)[C@H](Cc3ccc(NC(=O)COc4ccccc4)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000473122401 KI Annotated Mild Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](Cc3ccc(NC(=O)COc4ccccc4)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000473122430 KI Annotated Mild C[C@@]12C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3ccc(F)cc3)[C@@H]1C(=O)c1ccccc1C2=O ZINC000473122451 KI Annotated Clean CC(C)(O)CC/C=C(/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(CC[C@]12C)C(C)(C)[C@@H]1CC[C@H]3O1 ZINC000473123446 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC[C@H]5COCCOCCOCCOCCO5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000473124126 KI Annotated Clean CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC[C@@H]5COCCOCCOCCOCCO5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000473124141 KI Annotated Clean CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 ZINC000473124909 KI Annotated Anodyne COc1ccc(C(=O)O[C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000473125523 KI Annotated Anodyne COC(C)(C)CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(CC[C@]12C)C(C)(C)[C@@H]1CC[C@H]3O1 ZINC000473125916 KI Annotated Anodyne CC(C)(O)CC/C=C(/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000473126064 KI Annotated Anodyne CC(C)(O)CC/C=C(/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000473126068 KI Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O ZINC000473126156 KI Annotated Anodyne COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(OC)c(OC)c1)C2=O ZINC000473126328 KI Annotated Anodyne C[C@@]12C(=O)c3cccc(O)c3C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)NC(=O)[C@@H]31)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000473127112 KI Annotated Clean C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(OC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000473129052 KI Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)nc2cc(C(=O)N[C@H](C#N)CCCCN)ccc21 ZINC000473129457 KI Annotated Mild COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1 ZINC000473129846 KI Annotated Anodyne COc1cc(-c2cn([C@@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1 ZINC000473129847 KI Annotated Anodyne C/C(=C\[C@H](C)C/C=C/[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]12C(=O)CCCO)CO ZINC000473130095 KI Annotated Anodyne C/C(=C\[C@@H](C)C/C=C/[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]12C(=O)CCCO)CO ZINC000473130096 KI Annotated Anodyne Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc21 ZINC000473131310 KI Annotated Mild C/C(C=O)=C\[C@H](C)C/C=C/[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]12C(=O)CCCO ZINC000473131328 KI Annotated Reactive C/C(C=O)=C\[C@@H](C)C/C=C/[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]12C(=O)CCCO ZINC000473131329 KI Annotated Reactive COC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](Cc3c[nH]c4ccccc34)[C@@H]1[C@H](C)[C@@]1(C)O[C@H]1[C@@H]2/C=C/C[C@@H](C)/C=C(\C)C=O ZINC000473131888 KI Annotated Reactive COC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](Cc3c[nH]c4ccccc34)[C@@H]1[C@H](C)[C@@]1(C)O[C@H]1[C@@H]2/C=C/C[C@H](C)/C=C(\C)C=O ZINC000473131891 KI Annotated Reactive COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1 ZINC000473133085 KI Annotated Anodyne COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CNCCC2 ZINC000473133723 KI Annotated Anodyne CC1=CCC[C@@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 ZINC000473133724 KI Annotated Anodyne CC/C(=C(/c1ccc(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc2n[nH]cc2c1)c1ccc(F)cc1Cl ZINC000473133763 KI Annotated Anodyne Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@@H]3c3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O ZINC000473134384 KI Annotated Reactive Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@H]3c3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O ZINC000473134385 KI Annotated Reactive CC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCOC(=O)[C@@]2(C)CCc3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1OC(C)=O ZINC000473134426 KI Annotated Anodyne CC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCOC(=O)[C@]2(C)CCc3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1OC(C)=O ZINC000473134427 KI Annotated Anodyne N=c1[nH]c(N)c(Cl)nc1C(=O)N[C@H]1CCC[N+](CCCc2ccc(OCC(=O)NCCc3ccccn3)cc2)(CCCc2ccc(OCC(=O)NCCc3ccccn3)cc2)C1 ZINC000473134798 KI Annotated Bother CCOP(=O)(OCC)[C@@H]1C[C@@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CC(C)C)C3=O)ON1C ZINC000473134898 KI Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CC(C)C)C3=O)ON1C ZINC000473134901 KI Annotated Anodyne O=C1NCCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OCc1ccccc1)CC2 ZINC000473134926 KI Annotated Anodyne C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2Oc2ccccc2)nc1)C(F)(F)F ZINC000473135036 KI Annotated Anodyne C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2Oc2ccccc2)nc1)C(F)(F)F ZINC000473135038 KI Annotated Anodyne CC(=O)O[C@@H](CC1=C(O)C(=O)OC1)[C@]1(C)[C@@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@]1(C)O ZINC000473135131 KI Annotated Anodyne NCCCC[C@@H]1N=C(c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O ZINC000473135165 KI Annotated Anodyne COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CCCNC2 ZINC000473135215 KI Annotated Anodyne CCCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cn1 ZINC000473135466 KI Annotated Anodyne CCCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)cn1 ZINC000473135467 KI Annotated Anodyne NCCC[C@@H]1N[C@H](c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O ZINC000473135509 KI Annotated Anodyne C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2NC2CCCCC2)nc1)C(F)(F)F ZINC000473135785 KI Annotated Anodyne C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2NC2CCCCC2)nc1)C(F)(F)F ZINC000473135786 KI Annotated Anodyne C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2Nc2ccccc2)nc1)C(F)(F)F ZINC000473135816 KI Annotated Anodyne CC(=O)N1[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2 ZINC000473135879 KI Annotated Anodyne O=C1OCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OCc1ccccc1)CC2 ZINC000473135883 KI Annotated Anodyne CCCn1cc(-c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)cn1 ZINC000473135894 KI Annotated Anodyne CCCn1cc(-c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cn1 ZINC000473135895 KI Annotated Anodyne CCCN1C(=O)c2cccc3cc(NC(=O)[C@@H]4C[C@@H](P(=O)(OCC)OCC)N(C)O4)cc(c23)C1=O ZINC000473135917 KI Annotated Anodyne CCCN1C(=O)c2cccc3cc(NC(=O)[C@H]4C[C@@H](P(=O)(OCC)OCC)N(C)O4)cc(c23)C1=O ZINC000473135918 KI Annotated Anodyne CCCCN1C(=O)c2cccc3cc(NC(=O)[C@@H]4C[C@@H](P(=O)(OCC)OCC)N(C)O4)cc(c23)C1=O ZINC000473135938 KI Annotated Anodyne CCCCN1C(=O)c2cccc3cc(NC(=O)[C@H]4C[C@@H](P(=O)(OCC)OCC)N(C)O4)cc(c23)C1=O ZINC000473135939 KI Annotated Anodyne NCCCC[C@@H]1N=C(c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O ZINC000473135952 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)C(C)=CC[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@]2(C)CC[C@]3(COC(=O)C3)O[C@@]12C ZINC000473136139 KI Annotated Anodyne C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2NCc2ccccc2)nc1)C(F)(F)F ZINC000473136143 KI Annotated Anodyne C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2NCc2ccccc2)nc1)C(F)(F)F ZINC000473136147 KI Annotated Anodyne CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(Cl)s2)C1 ZINC000473137315 KI Annotated Anodyne CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@H]1CCN(C(=O)c2ccc(Br)s2)C1 ZINC000473137610 KI Annotated Anodyne COC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S[C@@]1(C)CSc1nc2ccccc2s1 ZINC000473145049 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000473145357 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000473145358 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000473145562 KI Annotated Anodyne COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F ZINC000473146709 KI Annotated Anodyne CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1F)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473147541 KI Annotated Mild COc1cc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1 ZINC000473147626 KI Annotated Mild CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)c1ccccc1 ZINC000473148565 KI Annotated Mild CCCCCCCCCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473149151 KI Annotated Mild CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1C)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473149627 KI Annotated Mild COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5ccccc54)nn3)c(OC)c2)cc1 ZINC000473149629 KI Annotated Mild CCCCCCCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473149632 KI Annotated Mild CCCCCCCCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473149642 KI Annotated Mild O=C(N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1cccc(Br)c1)c1ccco1 ZINC000473149934 KI Annotated Reactive CCCCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473150030 KI Annotated Mild COc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1 ZINC000473150278 KI Annotated Mild COc1ccc2[nH]c3c(c(=NCCNC(=O)[C@]4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3 ZINC000473150368 KI Annotated Anodyne COc1ccc2[nH]c3c(c(=NCCNC(=O)[C@@]4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3 ZINC000473150381 KI Annotated Anodyne COc1cc(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1 ZINC000473151587 KI Annotated Mild COc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5ccccc54)nn3)c(OC)c2)c1 ZINC000473151812 KI Annotated Mild CC1(C)O[C@@H]1[C@@H](O)C[C@](C)(O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O ZINC000473152228 KI Annotated Mild COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCN3C(=O)C(=O)c4ccccc43)nn2)c(OC)c1 ZINC000473152267 KI Annotated Mild COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1 ZINC000473152404 KI Annotated Mild COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5ccccc54)nn3)c(OC)c2)cc1OC ZINC000473153238 KI Annotated Mild CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(=O)OC(C)(C)C)ccc21 ZINC000473153279 KI Annotated Anodyne O=C(Nc1ccc(Br)cc1)c1c(NCCO)cc(-c2ccc(Br)cc2)oc1=O ZINC000473153388 KI Annotated Anodyne N=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)CNCCCCCCOc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473153592 KI Annotated Clean CCCCCCCCCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473154077 KI Annotated Mild O=C1N[C@@](O)(CCn2cnc3cncc(Br)c32)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000473154469 KI Annotated Anodyne O=C1N[C@](O)(CCn2cnc3cncc(Br)c32)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000473154470 KI Annotated Anodyne O=C(N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1Br)c1ccco1 ZINC000473154490 KI Annotated Reactive CCCCCCCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473154555 KI Annotated Mild O=C(Nc1ccc(Br)cc1)c1c(NCCO)cc(-c2cccc(Br)c2)oc1=O ZINC000473155015 KI Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000473156160 KI Annotated Anodyne CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN[C@@H]1Cc1ccc(C(N)=NC(=O)OCC(C)C)cc1)c1ccccn1 ZINC000473157242 KI Annotated Mild CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN[C@H]1Cc1ccc(C(N)=NC(=O)OCC(C)C)cc1)c1ccccn1 ZINC000473157243 KI Annotated Mild CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN[C@@H]1Cc1ccc(C(N)=NC(=O)OC(C)C)cc1)c1ccccn1 ZINC000473157255 KI Annotated Mild CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN[C@H]1Cc1ccc(C(N)=NC(=O)OC(C)C)cc1)c1ccccn1 ZINC000473157256 KI Annotated Mild CCCCCCCCCC(=O)N[C@@H](Cc1ccsc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473158317 KI Annotated Mild COc1cc([C@H](C)n2c(=N)[nH]c3cc(C#CCCO)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1 ZINC000473159103 KI Annotated Mild COc1cc([C@@H](C)n2c(=N)[nH]c3cc(C#CCCO)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1 ZINC000473159109 KI Annotated Mild COc1cc(Cn2c(=N)[nH]c3cc(-c4cnn(C)c4)cnc32)ccc1OCc1csc(C(F)(F)F)n1 ZINC000473159130 KI Annotated Anodyne COc1cc2c(cn1)[C@H](Oc1ccc(Cn3c(=N)[nH]c4cc(-c5cnn(C)c5)cnc43)cc1OC)CCC2 ZINC000473159178 KI Annotated Anodyne COc1cc2c(cn1)[C@@H](Oc1ccc(Cn3c(=N)[nH]c4cc(-c5cnn(C)c5)cnc43)cc1OC)CCC2 ZINC000473159182 KI Annotated Anodyne N=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)CNCCC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473159198 KI Annotated Clean COc1ccc([C@H](Oc2ccc(Cn3c(=N)[nH]c4cc(-c5cnn(C)c5)cnc43)cc2OC)C2CC2)cn1 ZINC000473159262 KI Annotated Anodyne COc1ccc([C@@H](Oc2ccc(Cn3c(=N)[nH]c4cc(-c5cnn(C)c5)cnc43)cc2OC)C2CC2)cn1 ZINC000473159267 KI Annotated Anodyne CC(=O)N1CCC(OC(=N)O)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1 ZINC000473159781 KI Annotated Anodyne C=C(C)[C@@H](O)C/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000473160579 KI Annotated Mild CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@@H]1CC[C@@H](NC(=O)[C@@H]2CCCN2)CC1 ZINC000473164849 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=Nc1ccc(N2CCC[C@H](N)C2)nc1 ZINC000473164896 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=Nc1ccc(N2CCC[C@@H](N)C2)nc1 ZINC000473164902 KI Annotated Anodyne NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCCC[C@@H]2CO)cc1 ZINC000473164952 KI Annotated Anodyne NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCCC[C@H]2CO)cc1 ZINC000473164953 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=N[C@@H]1CC[C@@H](NC(=O)[C@@H](C)N)CC1 ZINC000473165203 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=N[C@@H]1CC[C@@H](NC(=O)[C@H](C)N)CC1 ZINC000473165207 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@@H]1CC[C@@H](NC(=O)[C@@H](N)C(C)C)CC1 ZINC000473165282 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@@H]1CC[C@@H](NC(=O)[C@H](N)C(C)C)CC1 ZINC000473165286 KI Annotated Anodyne NS(=O)(=O)c1ccc(Oc2cnc3ccc(=O)n(CCN4CCC(c5nc6ccc(Cl)cc6[nH]5)CC4)c3c2)cc1 ZINC000473165488 KI Annotated Anodyne COc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1 ZINC000473165979 KI Annotated Mild COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)S3)cc(OC)c1OC ZINC000473166144 KI Annotated Bother COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)S3)cc(OC)c1OC ZINC000473166149 KI Annotated Bother COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)S3)cc(OC)c1OC ZINC000473166151 KI Annotated Bother COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)S3)cc(OC)c1OC ZINC000473166152 KI Annotated Bother COc1cccc(C(=O)[C@@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@@H]2c2ccco2)c1 ZINC000473166220 KI Annotated Anodyne COc1cccc(C(=O)[C@@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@H]2c2ccco2)c1 ZINC000473166222 KI Annotated Anodyne COc1cccc(C(=O)[C@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@@H]2c2ccco2)c1 ZINC000473166223 KI Annotated Anodyne COc1cccc(C(=O)[C@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@H]2c2ccco2)c1 ZINC000473166225 KI Annotated Anodyne CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 ZINC000473169252 KI Annotated Anodyne COc1ccc(C(=O)[C@@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@@H]2c2ccco2)cc1 ZINC000473171637 KI Annotated Anodyne COc1ccc(C(=O)[C@@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@H]2c2ccco2)cc1 ZINC000473171638 KI Annotated Anodyne COc1ccc(C(=O)[C@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@@H]2c2ccco2)cc1 ZINC000473171639 KI Annotated Anodyne COc1ccc(C(=O)[C@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@H]2c2ccco2)cc1 ZINC000473171640 KI Annotated Anodyne COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccc(F)c(F)c2)S3)cc(OC)c1OC ZINC000473172634 KI Annotated Anodyne COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@@H](C(=O)c2ccc(F)c(F)c2)S3)cc(OC)c1OC ZINC000473172637 KI Annotated Anodyne COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccc(F)c(F)c2)S3)cc(OC)c1OC ZINC000473172639 KI Annotated Anodyne COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(F)c(F)c2)S3)cc(OC)c1OC ZINC000473172642 KI Annotated Anodyne COc1cc(C(=O)[C@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@@H]2c2ccco2)cc(OC)c1OC ZINC000473172657 KI Annotated Anodyne COc1cc(C(=O)[C@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@H]2c2ccco2)cc(OC)c1OC ZINC000473172662 KI Annotated Anodyne COc1cc(C(=O)[C@@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@@H]2c2ccco2)cc(OC)c1OC ZINC000473172664 KI Annotated Anodyne COc1cc(C(=O)[C@@H]2Sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N[C@H]2c2ccco2)cc(OC)c1OC ZINC000473172819 KI Annotated Anodyne NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2C(=O)CSC2=O)cc1 ZINC000473179105 KI Annotated Anodyne Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ncc(C(F)(F)F)cn2)C3)c1I ZINC000473179412 KI Annotated Anodyne O=C(c1cccc(F)c1I)N1[C@H]2CC[C@H]1[C@@H](Nc1ncc(C(F)(F)F)cn1)C2 ZINC000473179580 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1=N[C@@H]1CC[C@@H](NC(=O)CN(C)C)CC1 ZINC000473183015 KI Annotated Anodyne COc1cc(C(F)(F)F)cc(C2=CCNCC2)c1-c1cccc2c1CCN(S(=O)(=O)Nc1ccncn1)C2 ZINC000473183392 KI Annotated Anodyne COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5cnn(CCN6CCOCC6)c5)ccc43)cc2OC)cc1 ZINC000473210127 KI Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc([C@@H]6CCCNC6)nn5)ccc43)cc2OC)cn1 ZINC000473210160 KI Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc([C@H]6CCCNC6)nn5)ccc43)cc2OC)cn1 ZINC000473210166 KI Annotated Anodyne COc1cc(-c2ccc3[nH]cc(S(C)(=O)=O)c(=N[C@@H]4CC[C@@H](CN(C)C)CC4)c3n2)cc(Cl)c1O ZINC000473213146 KI Annotated Anodyne CN[C@H]1CCN(c2ccc(N=c3c(C(C)=O)c[nH]c4ccc(-c5cc(F)c(O)c(Cl)c5)nc34)cn2)C1 ZINC000473213147 KI Annotated Anodyne CN[C@@H]1CCN(c2ccc(N=c3c(C(C)=O)c[nH]c4ccc(-c5cc(F)c(O)c(Cl)c5)nc34)cn2)C1 ZINC000473213148 KI Annotated Anodyne CN(C)[C@@H]1CC[C@@H](N=c2c(S(C)(=O)=O)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1 ZINC000473213462 KI Annotated Anodyne CN(C)C[C@@H]1CC[C@@H](N=c2c(S(C)(=O)=O)c[nH]c3ccc(-c4cc(F)c(O)c(Cl)c4)nc23)CC1 ZINC000473213468 KI Annotated Anodyne COc1cc(-c2ccc3[nH]cc(C(C)=O)c(=Nc4ccc(OCCN(C)C)nc4)c3n2)cc(Cl)c1O ZINC000473213492 KI Annotated Anodyne COc1cc(-c2ccc3[nH]cc(S(C)(=O)=O)c(=Nc4ccc(CN(C)C)cc4)c3n2)cc(Cl)c1O ZINC000473213501 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=Nc1cnc(N2CC[C@H](N)C2)nc1 ZINC000473213509 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=Nc1cnc(N2CC[C@@H](N)C2)nc1 ZINC000473213510 KI Annotated Anodyne CN(C)C[C@@H]1CC[C@@H](N=c2c(C(=O)CO)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1 ZINC000473213514 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=Nc1ccc(=NCCN(C)C)[nH]c1 ZINC000473213520 KI Annotated Anodyne CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@@H]1CC[C@@H](CN(C)CCO)CC1 ZINC000473213523 KI Annotated Anodyne CN(C)CCOc1ccc(N=c2c(S(C)(=O)=O)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)cn1 ZINC000473213529 KI Annotated Anodyne CN(C)Cc1ccc(N=c2c(S(C)(=O)=O)c[nH]c3ccc(-c4cc(F)c(O)c(Cl)c4)nc23)cc1 ZINC000473213530 KI Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(N5CCC(C(C)(C)N)CC5)cnc43)cc2OC)cn1 ZINC000473215282 KI Annotated Anodyne COc1cc(Cn2c(=N)[nH]c3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1 ZINC000473215380 KI Annotated Anodyne N#CCCN[C@H]1CCc2nc(NC(=O)c3cccc(COC(=O)Nc4ccc(C#N)cc4)c3)sc2C1 ZINC000473215520 KI Annotated Mild [C-]#[N+]c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1 ZINC000473220637 KI Annotated Anodyne [C-]#[N+]c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1 ZINC000473220655 KI Annotated Anodyne CCOC(=O)CCCNC(=O)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)Nc1ccc(F)cc1 ZINC000473220792 KI Annotated Anodyne CCOC(=O)CCCNC(=O)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(F)cc1 ZINC000473220794 KI Annotated Anodyne COc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)CC2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)COC1=O ZINC000473228794 KI Annotated Anodyne COc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)CC2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)COC1=O ZINC000473228795 KI Annotated Anodyne COc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)CC2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473228796 KI Annotated Anodyne COc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)CC2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473228797 KI Annotated Anodyne Cc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)CC2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473228899 KI Annotated Anodyne Cc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)CC2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473228903 KI Annotated Anodyne COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O ZINC000473229030 KI Annotated Anodyne COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O ZINC000473229036 KI Annotated Anodyne Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473229080 KI Annotated Anodyne Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CN(C)C1=O ZINC000473233340 KI Annotated Anodyne CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CCC(=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C2=O)cc1 ZINC000473240709 KI Annotated Anodyne CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CCC(=O)C(=O)N[C@H](C)C(=O)OC(C)(C)C)C2=O)cc1 ZINC000473240710 KI Annotated Anodyne CCN(c1cc(-c2cnc(=N)[nH]c2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)[C@@H]1CC[C@@H](N(C)C)CC1 ZINC000473243835 KI Annotated Anodyne Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCOCCO)C(=O)C(O)=C3C(C)C)/C(=C/NCCOCCO)C(=O)C(O)=C2C(C)C ZINC000473244416 KI Annotated Mild Cc1cc2c(c(O)c1-c1c(C)cc3c(C(C)C)c(O)c(O)c(/C=N/N4CCN(CCO)CC4)c3c1O)[C@H](/C=N/N1CCN(CCO)CC1)C(=O)C(O)=C2C(C)C ZINC000473245033 KI Annotated Mild Cc1cc2c(c(O)c1-c1c(C)cc3c(C(C)C)c(O)c(O)c(/C=N/N4CCN(CCO)CC4)c3c1O)[C@@H](/C=N/N1CCN(CCO)CC1)C(=O)C(O)=C2C(C)C ZINC000473245036 KI Annotated Mild Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)nc3)cc(N(C)[C@@H]3CC[C@H](N)CC3)c2C)c(O)n1 ZINC000473245124 KI Annotated Anodyne CC(=O)N[C@H]1CC[C@@H](N(C)c2cc(-c3ccc(CO)nc3)cc(C(=O)NCc3c(C)cc(C)nc3O)c2C)CC1 ZINC000473245135 KI Annotated Anodyne O=C(Cn1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 ZINC000473247435 KI Annotated Reactive C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]12 ZINC000473247747 KI Annotated Mild CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccc(Br)cc1)CC(=O)C[C@@H]2c1ccc(Br)cc1 ZINC000473247929 KI Annotated Anodyne CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1cccc(Br)c1)CC(=O)C[C@@H]2c1cccc(Br)c1 ZINC000473247939 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)CO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@H]3C2)c1 ZINC000473248393 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)CO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@@H]3C2)c1 ZINC000473248394 KI Annotated Anodyne CC(C)n1[nH]c(=NC(=O)CO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@@H]3C[C@H]3C2)c1 ZINC000473248396 KI Annotated Anodyne C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)COc3ccc4c(CC)noc4c3)[C@H]12 ZINC000473248651 KI Annotated Mild O=C1NC(=S)S/C1=C\c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1 ZINC000473249287 KI Annotated Mild O=C(Cn1cc(C(=O)N/N=C/c2ccccc2C(F)(F)F)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 ZINC000473249345 KI Annotated Reactive C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)COc3ccc(C(=O)OCCC)cc3)[C@H]12 ZINC000473249367 KI Annotated Mild C=C([C@@H](C[C@@H](O)C(C)(C)OC)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249633 KI Annotated Mild C=C([C@H](C[C@@H](O)C(C)(C)OC)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249634 KI Annotated Mild C=C([C@@H](C[C@H](O)C(C)(C)OC)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249635 KI Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)OC)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249636 KI Annotated Mild O=C1NC(=S)S/C1=C\c1ccc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)cc1 ZINC000473249669 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@H](N)C(C)C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000474604811 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@@H](N)C(C)C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000474604812 KI Annotated Mild CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)nc3O)c3ccccc32)CC1 ZINC000474607065 KI Annotated Anodyne Cn1c(COCc2cn(Cc3ccc(C#N)cc3)nn2)c(/C=C2/C(=O)ON=C2C(F)(F)F)c2cc(F)ccc21 ZINC000474607095 KI Annotated Mild Cn1c(COCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)c(/C=C2/C(=O)ON=C2C(F)(F)F)c2cc(F)ccc21 ZINC000474609316 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000474609647 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@H]3CCCCN3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000474609979 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@@H]3CCCCN3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000474609980 KI Annotated Mild CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(N2CCC[C@H](C(=O)N(CC)CC)C2)nc2ccc(OC)cc12 ZINC000048308787 KI Annotated Anodyne CCCC[C@H]1N(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000049018139 KI Annotated Anodyne CCCC[C@@H]1N(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000049018142 KI Annotated Anodyne O=C(O)CCCS(=O)(=O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 ZINC000049035974 KI Annotated Anodyne Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C)C[C@H]3c3ccccc3)CC2)CC1 ZINC000049045519 KI Annotated Mild CCCC[C@@H]1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000049047777 KI Annotated Anodyne CCCC[C@H]1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000049047781 KI Annotated Anodyne C[C@H](Nc1nccc(N(CC2CCN(C(N)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 ZINC000049069810 KI Annotated Anodyne C[C@@H]1Cc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)C[C@@H](C)OC6=O)c(O)cc(O)c3c(O)c2C(=O)O1 ZINC000049070991 KI Annotated Anodyne C[C@H]1Cc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)C[C@@H](C)OC6=O)c(O)cc(O)c3c(O)c2C(=O)O1 ZINC000049070993 KI Annotated Anodyne C[C@H]1Cc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)C[C@H](C)OC6=O)c(O)cc(O)c3c(O)c2C(=O)O1 ZINC000049070994 KI Annotated Anodyne COc1cc2oc3c(S(=O)(=O)NCCc4ccc(C)c(C)c4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049071303 KI Annotated Bother C[C@@H]1Cc2cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)O[C@H](C)C6)c(O)c3c(O)c2C(=O)O1 ZINC000049110157 KI Annotated Anodyne C[C@H]1Cc2cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)O[C@H](C)C6)c(O)c3c(O)c2C(=O)O1 ZINC000049110159 KI Annotated Anodyne C[C@H]1Cc2cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)O[C@@H](C)C6)c(O)c3c(O)c2C(=O)O1 ZINC000049110161 KI Annotated Anodyne COc1cc2oc3c(S(=O)(=O)NC[C@H](C)c4ccccc4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049112742 KI Annotated Bother COc1cc2oc3c(S(=O)(=O)NC[C@@H](C)c4ccccc4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049112743 KI Annotated Bother COc1cc2oc3c(S(=O)(=O)NCc4cccc(Cl)c4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049125627 KI Annotated Bother CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000049525682 KI Annotated Anodyne CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000049537188 KI Annotated Anodyne COC(=O)/C(=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1)OC ZINC000049590076 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl ZINC000049600087 KI Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000049600175 KI Annotated Reactive COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000049600177 KI Annotated Reactive COCCN1CCC(C(=O)NCC(C)(C)c2nc(-c3ccncc3)c(-c3ccc(Br)c(O)c3)[nH]2)CC1 ZINC000049605665 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049605990 KI Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049605991 KI Annotated Anodyne C/C1=C\[C@@H](OC(=O)c2cnc3ccccc3n2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000049614370 KI Annotated Reactive CN(C)CCNC(=O)c1ccc(NCCCN(C)CCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)c2c(=O)c3ccccc3[nH]c12 ZINC000049615866 KI Annotated Bother C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)CCCS(=O)(=O)c2nnc(C)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000049625971 KI Annotated Mild CCN1CCN(C(=O)N[C@H](C(=O)N2CCC[C@H](COc3ccc(Cc4ccccc4)cc3)C2)c2cccs2)C(=O)C1=O ZINC000049626035 KI Annotated Anodyne CCN1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H](COc3ccc(Cc4ccccc4)cc3)C2)c2cccs2)C(=O)C1=O ZINC000049626038 KI Annotated Anodyne CCN1CCN(C(=O)N[C@H](C(=O)N2CCC[C@@H](COc3ccc(Cc4ccccc4)cc3)C2)c2cccs2)C(=O)C1=O ZINC000049626042 KI Annotated Anodyne CCN1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@@H](COc3ccc(Cc4ccccc4)cc3)C2)c2cccs2)C(=O)C1=O ZINC000049626046 KI Annotated Anodyne N=C(N/C(=N/CCCCCCN/C(=N\C(N)=N\c1ccc(Cl)cc1)N1CCOCC1)N1CCOCC1)Nc1ccc(Cl)cc1 ZINC000049626150 KI Annotated Mild C=CCO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000049626759 KI Annotated Mild C=CCO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000049626761 KI Annotated Mild C=CCO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000049626763 KI Annotated Mild CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCNCCCCNCCCN)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 ZINC000049639427 KI Annotated Bother CCCn1ncc2cc3c(c(O)c2c1=O)-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(OC(=O)OC)c(C)c1OC(C)=O)C2=O ZINC000049639496 KI Annotated Clean CN(C)CCNC(=O)c1ccc(NCCCN(C)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2c(=O)c3cc([N+](=O)[O-])ccc3[nH]c12 ZINC000049639844 KI Annotated Bother C/C1=C\[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000049649967 KI Annotated Reactive COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(C(=O)O)c1O)CC2 ZINC000049650021 KI Annotated Mild CCCn1ncc2cc3c(c(OC(C)=O)c2c1=O)-c1c(c(OC)c2c(c1OC(C)=O)C(=O)c1cc(OC(C)=O)c(C)c(OC(C)=O)c1C2=O)CC3 ZINC000049650209 KI Annotated Clean CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)NCCCNCCCCNCCCN)c3ccc(=[N+](CC)CC)cc-3oc2c1 ZINC000049650222 KI Annotated Bother CN(C)CCNC(=O)c1ccc(NCCCN(C)CCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)c2c(=O)c3cc([N+](=O)[O-])ccc3[nH]c12 ZINC000049650260 KI Annotated Bother O=C(NCCc1ccccc1)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12 ZINC000049670020 KI Annotated Clean Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2 ZINC000049677890 KI Annotated Anodyne Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCc1ccc2c(n1)NCCC2 ZINC000049677924 KI Annotated Anodyne O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12 ZINC000049678048 KI Annotated Clean O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12 ZINC000049679260 KI Annotated Anodyne CCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccccc3)n2)c(=O)[nH]c1COCc1ccccc1 ZINC000049679546 KI Annotated Anodyne COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(Oc4ccc([N+](=O)[O-])cc4)OP(=O)(O)O)C=C[C@@]31CCN(C)C2 ZINC000049679711 KI Annotated Bother COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(Oc4ccc([N+](=O)[O-])cc4)OP(=O)(O)O)C=C[C@@]31CCN(C)C2 ZINC000049679713 KI Annotated Bother COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCN1C(=O)c3ccccc3S1(=O)=O)C2 ZINC000049679839 KI Annotated Anodyne Cc1c(C(=O)NNC(=S)NCCc2ccccc2)c(=O)oc2ccc3c(-c4ccccc4)cc(=O)oc3c12 ZINC000049679862 KI Annotated Reactive CC(=O)O[C@@H]1O[C@H](n2nc(-c3ccccc3)n(/N=C/c3ccc(Cl)cc3)c2=S)[C@@H](C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049679900 KI Annotated Mild CC(=O)O[C@@H]1O[C@@H](n2nc(-c3ccccc3)n(/N=C/c3ccc(Cl)cc3)c2=S)[C@@H](C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049679903 KI Annotated Mild OCCNc1nc(NCCc2ccc(Nc3nc(NCCO)nc(Nc4ccccc4F)n3)cc2)nc(Nc2ccccc2F)n1 ZINC000049680331 KI Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(N)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049680352 KI Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(N)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049680354 KI Annotated Reactive C=C/C=C\[C@H](C)[C@@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000049683327 KI Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3c(C(N)=O)cccc43)cc2c1 ZINC000049694467 KI Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3c(C(N)=O)cccc43)cc2c1 ZINC000049694468 KI Annotated Reactive CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](CNS(=O)(=O)c1ccc(NC(C)=O)cc1)CC3=O ZINC000049694537 KI Annotated Anodyne CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CNS(=O)(=O)c1ccc(NC(C)=O)cc1)CC3=O ZINC000049694538 KI Annotated Anodyne CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](CNS(=O)(=O)c1ccc(OC)cc1)CC3=O ZINC000049694589 KI Annotated Anodyne CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CNS(=O)(=O)c1ccc(OC)cc1)CC3=O ZINC000049694590 KI Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(N)c3cc(S(C)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049694882 KI Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3cc(S(C)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049694883 KI Annotated Reactive CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](CNS(=O)(=O)c1ccc(F)cc1)CC3=O ZINC000049694885 KI Annotated Anodyne CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CNS(=O)(=O)c1ccc(F)cc1)CC3=O ZINC000049694886 KI Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(N)c3ccc(S(C)(=O)=O)cc43)[nH]c2c(OC)c1OC ZINC000049694916 KI Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3ccc(S(C)(=O)=O)cc43)[nH]c2c(OC)c1OC ZINC000049694917 KI Annotated Reactive COc1ccc2c(c1)OCCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049694981 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2OC)N[C@H](c2ccccc2OC)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000049695012 KI Annotated Anodyne Cc1ccc(C(=O)NCCc2cc3ccccc3[nH]2)c(C2CCN(C(=O)CNC(=O)Nc3ccccc3)CC2)n1 ZINC000049695026 KI Annotated Anodyne CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(OC)ccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000049695033 KI Annotated Mild COc1ccc2c(c1)OCCCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049695046 KI Annotated Anodyne CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2nc(OC)ccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000049695215 KI Annotated Mild Cc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)c3nc4ccccc4nc3O)CC2)n1 ZINC000049695287 KI Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc(N)c3cc(S(C)(=O)=O)ccc43)cc2c1 ZINC000049695345 KI Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3cc(S(C)(=O)=O)ccc43)cc2c1 ZINC000049695346 KI Annotated Reactive CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000049695379 KI Annotated Anodyne CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2 ZINC000049695405 KI Annotated Anodyne CN1CCN(CCOc2cc3nc(-c4ccc(NC(=O)/C=C/c5ccc(F)cc5)cc4)n(O)c3cc2[N+](=O)[O-])CC1 ZINC000049695432 KI Annotated Bother CCC(=O)N(c1ccc([C@@H](C)NC(=O)[C@H]2O[C@@H](c3nc4c(NC5CCCC5)ncnc4[nH]3)[C@H](O)[C@@H]2O)cc1)C1CCN(CCc2ccccc2)CC1 ZINC000049695456 KI Annotated Anodyne CCC(=O)N(c1ccc([C@H](C)NC(=O)[C@H]2O[C@@H](c3nc4c(NC5CCCC5)ncnc4[nH]3)[C@H](O)[C@@H]2O)cc1)C1CCN(CCc2ccccc2)CC1 ZINC000049695457 KI Annotated Anodyne CCOC(=O)C[C@@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CCO1 ZINC000049695527 KI Annotated Anodyne CCOC(=O)C[C@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CCO1 ZINC000049695528 KI Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049707797 KI Annotated Anodyne C=C[C@@H](O)[C@@H]1O[C@H](OC)[C@@H]2OC[C@H](OCc3ccccc3)[C@]2(OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000049709162 KI Annotated Mild COc1cc(OC)c(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)c(OC)c1 ZINC000049709167 KI Annotated Mild COc1ccc2c(c1)OCCCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049709587 KI Annotated Anodyne COc1ccc2c(c1)OCCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049709591 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000049709653 KI Annotated Anodyne C=C[C@H](O)[C@@H]1O[C@H](OC)[C@@H]2OC[C@H](OCc3ccccc3)[C@]2(OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000049709694 KI Annotated Mild O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2CN2CC[C@@H](O)C2)cc1 ZINC000049709720 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000049709801 KI Annotated Clean COc1ccc2c(c1)OCCC/C=C\CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049710434 KI Annotated Anodyne COc1ccc2c(c1)OCCC/C=C/CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049710439 KI Annotated Anodyne COc1ccc2c(c1)OCCC/C=C\CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049710444 KI Annotated Anodyne COc1ccc2c(c1)OCCC/C=C/CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049710648 KI Annotated Anodyne CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)CC2)cc1 ZINC000049720537 KI Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC[C@H](C)CC ZINC000049720568 KI Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC[C@@H](C)CC ZINC000049720571 KI Annotated Mild O=C(NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1cc2ccccc2o1 ZINC000049722611 KI Annotated Bother CC(C)CCNC(=O)[C@@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2C=C[C@@H]3C(c4ccc(C(C)(C)C)cc4)=NO[C@@H]3N12 ZINC000049722637 KI Annotated Anodyne COc1ccc2c(c1)OCCCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049722747 KI Annotated Anodyne COc1ccc2c(c1)OCCCC/C=C\CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049722749 KI Annotated Anodyne O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12 ZINC000049722803 KI Annotated Clean COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2CCS(=O)(=O)N2CCC(NCc3cccs3)CC2)c(OC)c1 ZINC000049722804 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2CCS(=O)(=O)N2CCC(NCc3cccs3)CC2)c(OC)c1 ZINC000049722805 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2CCS(=O)(=O)N2CCC(NCc3ccsc3)CC2)c(OC)c1 ZINC000049722806 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2CCS(=O)(=O)N2CCC(NCc3ccsc3)CC2)c(OC)c1 ZINC000049722807 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)NCCCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049722935 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)N(C(C)C)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049723005 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc(N)c3ccc(S(C)(=O)=O)cc43)cc2c1 ZINC000049723269 KI Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3ccc(S(C)(=O)=O)cc43)cc2c1 ZINC000049723270 KI Annotated Reactive Cc1nc(-c2ccccc2)nc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)[C@H](C)C2)c1C(=O)OCC(C)C ZINC000049723292 KI Annotated Anodyne Cc1nc(-c2ccccc2)nc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)[C@@H](C)C2)c1C(=O)OCC(C)C ZINC000049723293 KI Annotated Anodyne COC(=O)c1c(C#N)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(=O)NCCN1CCCCC1 ZINC000049723316 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(C(N)=O)cc43)cc2c1 ZINC000049723334 KI Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(C(N)=O)cc43)cc2c1 ZINC000049723335 KI Annotated Reactive CC(C)(C)[C@H]1C(O)=C(C2=C(Cl)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000049723380 KI Annotated Anodyne C=CCO[C@@H]1[C@H](O)[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@H](Oc2ccc(I)cc2)[C@@H]1OC(=O)CCC ZINC000049734117 KI Annotated Anodyne C=CCO[C@H]1[C@H](OC(=O)CCC)[C@@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000049734118 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(=O)N(C(C)C)CCCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049744962 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(N)=O)ccc43)cc2c1 ZINC000049745462 KI Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(N)=O)ccc43)cc2c1 ZINC000049745464 KI Annotated Reactive O=C(O)c1ccc(O)c(-c2nc(C(=S)NCCOCCOCCNC(=S)c3csc(-c4cc(C(=O)O)ccc4O)n3)cs2)c1 ZINC000049746042 KI Annotated Anodyne CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc4c3[nH]c3ccccc34)nc2C1=O ZINC000049746098 KI Annotated Mild CC(C)C(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O ZINC000049746307 KI Annotated Anodyne COC(=O)c1ccc(O)c(-c2nc(C(=S)NCCOCCOCCNC(=S)c3csc(-c4cc(C(=O)OC)ccc4O)n3)cs2)c1 ZINC000049746546 KI Annotated Anodyne CC(C)[C@@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C[C@@H]1CCCO1 ZINC000049748331 KI Annotated Mild CC(C)[C@@H](NC(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C[C@H]1CCCO1 ZINC000049748334 KI Annotated Mild CN(CC[N+](C)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1)C(=O)CN(C)C(=O)CN(C)C(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000049748517 KI Annotated Mild Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@@H]2C1 ZINC000049756638 KI Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C(=O)OC(C)C)C[C@@H](C#N)N1[C@H]2COC(=O)/C=C/c1ccccc1 ZINC000049756658 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049756866 KI Annotated Mild Sc1nc2c(I)c(I)c(I)c(I)c2[nH]1 ZINC000049757042 KI Annotated Anodyne Cc1nc2c(I)c(I)c(I)c(I)c2[nH]1 ZINC000049757059 KI Annotated Anodyne CCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]2O3)CC1 ZINC000049757081 KI Annotated Anodyne CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000049757223 KI Annotated Clean CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]5C[C@]4(COS(=O)(=O)N5Cc4ccccc4)[C@H]3CC[C@]12C ZINC000049757235 KI Annotated Anodyne Clc1c(I)c(I)c2[nH]cnc2c1I ZINC000049757277 KI Annotated Anodyne CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 ZINC000049757303 KI Annotated Anodyne Brc1c(I)c(I)c2[nH]cnc2c1I ZINC000049757539 KI Annotated Anodyne C[C@H](CCCN(CCCN)CCCN)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OCCCN)[C@@]21C)[C@@]1(C)CC[C@@H](OCCCN)C[C@@H]1C[C@H]3OCCCN ZINC000049759987 KI Annotated Anodyne C[C@H](CCCN(CCCN)CCCN)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OCCCN)[C@@]21C)[C@@]1(C)CC[C@@H](OCCCN)C[C@H]1C[C@H]3OCCCN ZINC000049759990 KI Annotated Anodyne CN(C)CCc1ccc(OCCCNC(=O)c2cc(Br)c(Br)[nH]2)c(I)c1 ZINC000049761799 KI Annotated Anodyne O=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cc(Br)ccc21 ZINC000049761984 KI Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000049762046 KI Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000049762048 KI Annotated Anodyne Cc1c(O)cccc1C(=O)N[C@@H](c1cccs1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000049762064 KI Annotated Anodyne CCO[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)Oc1c(OC)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1OC ZINC000049762197 KI Annotated Anodyne NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000049762215 KI Annotated Anodyne Brc1c(I)c(Br)c2nc[nH]c2c1I ZINC000049762319 KI Annotated Anodyne CO[P@@](=O)(F)CCCn1cc(CNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)nn1 ZINC000049762601 KI Annotated Reactive CO[P@](=O)(F)CCCn1cc(CNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)nn1 ZINC000049762603 KI Annotated Reactive CS(=O)(=O)NC(=O)C[C@@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21 ZINC000049763041 KI Annotated Anodyne CS(=O)(=O)NC(=O)C[C@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21 ZINC000049763043 KI Annotated Anodyne CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 ZINC000049763135 KI Annotated Anodyne C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1[C@@H](C#N)c1ccc(F)cc1 ZINC000049763223 KI Annotated Mild C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1[C@H](C#N)c1ccc(F)cc1 ZINC000049763225 KI Annotated Mild C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1[C@@](C)(C#N)c1ccc(F)cc1 ZINC000049766356 KI Annotated Mild C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1[C@](C)(C#N)c1ccc(F)cc1 ZINC000049766357 KI Annotated Mild C[C@H]1CC[C@@H](C)N1C(=O)c1cnc([C@@H](C)NC(=O)N(C)NC(=O)c2cc(F)cc(C(F)(F)F)c2)c(F)c1 ZINC000049766606 KI Annotated Reactive COc1ccccc1-n1c([C@H](C)N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)C2)nc2ccccc2c1=O ZINC000049766867 KI Annotated Anodyne COc1ccccc1-n1c([C@H](C)N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](C)C2)nc2ccccc2c1=O ZINC000049766868 KI Annotated Bother O=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cccc(Br)c21 ZINC000049767511 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049767546 KI Annotated Mild CCc1c(C(=O)N2CCN(C(=O)CCl)[C@H](C)C2)cnn1-c1nc(-c2ccc(Br)cc2)cs1 ZINC000049767810 KI Annotated Reactive CCc1c(C(=O)N2CCN(C(=O)CCl)[C@@H](C)C2)cnn1-c1nc(-c2ccc(Br)cc2)cs1 ZINC000049767811 KI Annotated Reactive COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1-c1ccccc1C ZINC000049768046 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000049768181 KI Annotated Anodyne C=C1[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4C(C)(C)OC(=O)C[C@H]5OO[C@]3(C[C@@H]12)C[C@]54O ZINC000049769736 KI Annotated Reactive C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]5[C@@]3(O)C[C@@H]12 ZINC000049769739 KI Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)N[C@H](C(=O)OC)c3ccccc3)C=CC(=O)[C@]12C ZINC000049771235 KI Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)N[C@@H](C(=O)OC)c3ccccc3)C=CC(=O)[C@]12C ZINC000049771236 KI Annotated Mild Cc1c(O)cccc1C(=O)N[C@@H](Cc1cccs1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000049771313 KI Annotated Anodyne CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c2ccnc3ccccc23)c1O ZINC000049771680 KI Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1-c1ccccc1C ZINC000049771841 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(OC(C)=O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC ZINC000049772079 KI Annotated Mild COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2I)cc1 ZINC000049774599 KI Annotated Mild Nc1c(C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc(=S)n1-c1ccccc1 ZINC000049774603 KI Annotated Anodyne Nc1c(C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc(=S)n1-c1ccccc1 ZINC000049774605 KI Annotated Anodyne Nc1c(C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc(=S)n1-c1ccccc1 ZINC000049774606 KI Annotated Anodyne Nc1c(C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc(=S)n1-c1ccccc1 ZINC000049774608 KI Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(Cl)c(Cl)c4Cl)CC3)c(F)c2)C(=O)O1 ZINC000049775189 KI Annotated Mild O=C(O)CN(/N=C/c1ccc(/C=N/N(CC(=O)O)C(=O)CCC(=O)Nc2ccccc2Cl)cc1)C(=O)CCC(=O)Nc1ccccc1Cl ZINC000049775775 KI Annotated Reactive CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000049776227 KI Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1csc(C)n1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000049776228 KI Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5[C@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000049776236 KI Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5[C@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000049776237 KI Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5[C@@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000049776238 KI Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5[C@@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000049776239 KI Annotated Anodyne COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000049776241 KI Annotated Anodyne COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4ccc5ccccc5n4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000049776364 KI Annotated Mild CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCc2ccsc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000049776382 KI Annotated Anodyne Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)C[C@@H]3c3ccccn3)CC2)CC1 ZINC000049777021 KI Annotated Mild Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1 ZINC000049777152 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC)O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000049777182 KI Annotated Anodyne CCCC[C@@H]1CN(CC2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000049777225 KI Annotated Anodyne CCCC[C@H]1CN(CC2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000049777226 KI Annotated Anodyne CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3cccs3)SC2=S)=N1 ZINC000049777355 KI Annotated Clean CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3cccs3)SC2=S)=N1 ZINC000049777356 KI Annotated Clean CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)[C@H](c3ccc(O)cc3O)N2)C(=O)/C1=C/c1cccs1 ZINC000049777535 KI Annotated Clean CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(O)cc3O)N2)C(=O)/C1=C/c1cccs1 ZINC000049777536 KI Annotated Clean Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(c2ccccc2)CC1)(CN1CCN(c2ccccc2)CC1)C3=O ZINC000049777596 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@](C)([C@H]4C[C@H](OCC)O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000049777612 KI Annotated Anodyne COc1ccc(/C=c2\c(=O)s/c(=C(\C#N)C(=O)N3N=C(O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)n2-c2ccccc2)cc1 ZINC000049777677 KI Annotated Mild COc1ccc(/C=c2\c(=O)s/c(=C(\C#N)C(=O)N3N=C(O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n2-c2ccccc2)cc1 ZINC000049777678 KI Annotated Mild COc1ccc(/C=c2\c(=O)s/c(=C(\C#N)C(=O)N3N=C(O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)n2-c2ccccc2)cc1 ZINC000049777679 KI Annotated Mild COc1ccc(/C=c2\c(=O)s/c(=C(\C#N)C(=O)N3N=C(O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n2-c2ccccc2)cc1 ZINC000049777680 KI Annotated Mild C=C1[C@@H]2C[C@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4[C@H](OC(C)=O)C[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1 ZINC000049777699 KI Annotated Mild CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1 ZINC000049777714 KI Annotated Clean CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1 ZINC000049777715 KI Annotated Clean CC1(C)SN([C@H](C(=O)OCc2ccccc2)c2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl ZINC000049777905 KI Annotated Reactive CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2 ZINC000049777937 KI Annotated Anodyne COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3Cl)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049777942 KI Annotated Anodyne C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O ZINC000049777991 KI Annotated Anodyne COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(C[C@H](O)CN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)cc1 ZINC000049778011 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(C[C@@H](O)CN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)cc1 ZINC000049778012 KI Annotated Mild COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(/C=C/c4csc(NC(C)=O)n4)cc1c2Br)C3=O ZINC000049778143 KI Annotated Mild C/C=C/C=C/c1cc2c(Br)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C(=O)c3c(O)c(NC4CC4)cc(O)c3C2=O)C1=O ZINC000049778153 KI Annotated Mild Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1 ZINC000049778183 KI Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1cnccc1N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049778213 KI Annotated Anodyne ClCCNP1(NCCCl)=N[P@]2(NCCCl)=N[P@@](NCCCl)(=N1)OCCOCCOCCOCCO2 ZINC000049778365 KI Annotated Reactive ClCCNP1(NCCCl)=N[P@@]2(NCCCl)=N[P@](NCCCl)(=N1)OCCOCCOCCOCCO2 ZINC000049778366 KI Annotated Reactive ClCCNP1(NCCCl)=N[P@@]2(NCCCl)=N[P@@](NCCCl)(=N1)OCCOCCOCCOCCO2 ZINC000049778367 KI Annotated Reactive CN(C)c1ccc2c(CC(=O)O[C@@H]3CC(=O)c4coc5c4[C@@]3(C)c3ccc4c(c3C5=O)CCC4=O)cc(=O)oc2c1 ZINC000049780106 KI Annotated Anodyne Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)COC(=O)COCCOC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 ZINC000049780137 KI Annotated Clean COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3cccc(Cl)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049780352 KI Annotated Anodyne N#Cc1sc(Nc2ccccc2)c(C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1N ZINC000049780359 KI Annotated Mild N#Cc1sc(Nc2ccccc2)c(C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1N ZINC000049780360 KI Annotated Mild N#Cc1sc(Nc2ccccc2)c(C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1N ZINC000049780361 KI Annotated Mild N#Cc1sc(Nc2ccccc2)c(C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1N ZINC000049780362 KI Annotated Mild N=C(N)Nc1nc(-c2cccc(NCCCCCCCCON3C(N)=NC(N)=NC34CCCCC4)c2)cs1 ZINC000049780504 KI Annotated Anodyne COc1cc(/C=C/C(=O)OCCCN(C)CCCOC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(OC)c1OC ZINC000049780556 KI Annotated Anodyne COc1cc(/C=C/C(=O)OCCCN(C)CCCOC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(OC)c1OC ZINC000049780557 KI Annotated Anodyne COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)cc1 ZINC000049780704 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)cc1 ZINC000049780705 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)cc1 ZINC000049780706 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)cc1 ZINC000049780707 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)c(OC)c1OC ZINC000049780720 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)c(OC)c1OC ZINC000049780721 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)c(OC)c1 ZINC000049780722 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)c(OC)c1 ZINC000049780723 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)cc1 ZINC000049780724 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)cc1 ZINC000049780725 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)c(OC)c1OC ZINC000049780730 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)c(OC)c1OC ZINC000049780731 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)c(OC)c1OC ZINC000049780732 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)c(OC)c1OC ZINC000049780733 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)cc1 ZINC000049780736 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)cc1 ZINC000049780737 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)c(OC)c1OC ZINC000049780738 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)c(OC)c1OC ZINC000049780739 KI Annotated Mild COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)CCCCCc1cc(CNC(=O)C(C)(C)[C@H](O)c2ccccc2)on1 ZINC000049781007 KI Annotated Anodyne COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)CCCCCc1cc(CNC(=O)C(C)(C)[C@@H](O)c2ccccc2)on1 ZINC000049781010 KI Annotated Anodyne COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)cc1 ZINC000049781051 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)cc1 ZINC000049781053 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)cc1 ZINC000049781055 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)cc1 ZINC000049781056 KI Annotated Mild C[C@@H]1O[C@@H](OCC(=O)c2c(O)cc(O)cc2OCc2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H]1O ZINC000049781114 KI Annotated Anodyne COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)c(OC)c1 ZINC000049781116 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)c(OC)c1 ZINC000049781117 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)cc1 ZINC000049781142 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)cc1 ZINC000049781143 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)cc1 ZINC000049781144 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)cc1 ZINC000049781145 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1 ZINC000049781146 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1 ZINC000049781147 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1 ZINC000049781148 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1 ZINC000049781149 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)c(OC)c1 ZINC000049781158 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)c(OC)c1 ZINC000049781159 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)c(OC)c1 ZINC000049781160 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)c(OC)c1 ZINC000049781161 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)cc1 ZINC000049781170 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)cc1 ZINC000049781171 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)cc1 ZINC000049781172 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)cc1 ZINC000049781173 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)c(OC)c1OC ZINC000049781203 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)c(OC)c1OC ZINC000049781204 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)c(OC)c1OC ZINC000049781205 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)c(OC)c1OC ZINC000049781206 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1OC ZINC000049781207 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1OC ZINC000049781208 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1OC ZINC000049781209 KI Annotated Mild COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1OC ZINC000049781210 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)cc1 ZINC000049781275 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)cc2)cc1 ZINC000049781276 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)cc1 ZINC000049781277 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@@H](O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)cc1 ZINC000049781278 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)c(OC)c1 ZINC000049781347 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(C[C@@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)c(OC)c1 ZINC000049781348 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@@H]3C)nn2)c(OC)c1 ZINC000049781349 KI Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(C[C@H](O)COC3=C(C)C(=O)S[C@H]3C)nn2)c(OC)c1 ZINC000049781350 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)cc1 ZINC000049781351 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)cc1 ZINC000049781352 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)cc1 ZINC000049781353 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)cc1 ZINC000049781354 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)c(OC)c1 ZINC000049781398 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)c(OC)c1 ZINC000049781399 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)c(OC)c1 ZINC000049781400 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)c(OC)c1 ZINC000049781401 KI Annotated Mild CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)N1CC[N+](C)(C)CC1)CC4(C)C)cc3C(=O)N1CC[N+](C)(C)CC1 ZINC000049781452 KI Annotated Bother CC(=O)Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(CC(C)=O)oc6cc45)c3cc2o1 ZINC000049783616 KI Annotated Bother COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1OC ZINC000049783740 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1OC ZINC000049783741 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1OC ZINC000049783742 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1OC ZINC000049783743 KI Annotated Mild CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)O)ccn1)C[C@H]2c1ccc(C#N)cc1 ZINC000049783744 KI Annotated Mild C=CCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C)C(C)C ZINC000049783829 KI Annotated Mild CC(=O)Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(C[C@H](C)O)oc6cc45)c3cc2o1 ZINC000049784247 KI Annotated Bother CC(=O)Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(C[C@@H](C)O)oc6cc45)c3cc2o1 ZINC000049784248 KI Annotated Bother C=CCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)C)C(C)C)C(C)C)C(C)C ZINC000049784496 KI Annotated Mild C#CCCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)C)C(C)C)C(C)C)C(C)C ZINC000049784666 KI Annotated Mild C#CCCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C)C(C)C ZINC000049784667 KI Annotated Mild C#CCCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C)C(C)C ZINC000049784668 KI Annotated Mild CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(OCCO)c2)CCN(c2ncccn2)CC1 ZINC000049784764 KI Annotated Anodyne COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)c(OC)c1OC ZINC000049784851 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)c(OC)c1OC ZINC000049784852 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)cc2)c(OC)c1OC ZINC000049784853 KI Annotated Mild COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)cc2)c(OC)c1OC ZINC000049784854 KI Annotated Mild Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cc(F)cc(F)c3)C[C@@H]2C1 ZINC000049784901 KI Annotated Anodyne C=CCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C)C(C)C ZINC000049784952 KI Annotated Mild COc1cc2oc3c(S(=O)(=O)N4CC=C(c5ccccc5)CC4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049784997 KI Annotated Bother COc1ccc(CCCN(C)S(=O)(=O)c2c(OC)cc(OC)c3c(=O)c4cc(OC)c(OC)cc4oc23)cc1OC ZINC000049785034 KI Annotated Bother COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O ZINC000049785820 KI Annotated Anodyne COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O ZINC000049785821 KI Annotated Anodyne COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O ZINC000049785823 KI Annotated Anodyne C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C)C(=O)O ZINC000049786003 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C/C1(C)C ZINC000049786163 KI Annotated Anodyne CCO[C@@]12C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@@H]4OC(=O)C(C)=C4C)O1)[C@]32C ZINC000049792578 KI Annotated Mild CCCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1 ZINC000049793280 KI Annotated Anodyne O=C1Nc2ccc(Br)cc2[C@]12[C@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Br)cc31)[C@@H]1CCCN12 ZINC000049793314 KI Annotated Anodyne O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1CCCN1[C@]1(C(=O)Nc3ccc(Br)cc31)[C@H]1CCCN12 ZINC000049793315 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000049793360 KI Annotated Anodyne CC(C)Cc1ccc([C@@H](C)C(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O)cc1 ZINC000049793377 KI Annotated Anodyne CC(C)Cc1ccc([C@H](C)C(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O)cc1 ZINC000049793378 KI Annotated Anodyne CC(C)Cc1ccc([C@@H](C)C(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O)cc1 ZINC000049793379 KI Annotated Anodyne CC(C)Cc1ccc([C@H](C)C(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O)cc1 ZINC000049793380 KI Annotated Anodyne O=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2csc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2 ZINC000049793418 KI Annotated Anodyne Cc1nc(Cl)nc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3ccccc3)C[C@@H]2C1 ZINC000049793506 KI Annotated Anodyne COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc(Cl)cc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049793628 KI Annotated Anodyne O=C1NCc2cc(CCNC(=O)C(F)(F)F)cc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2 ZINC000049793738 KI Annotated Anodyne N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SCCCN1c1ccccc1 ZINC000049793757 KI Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SCCCN1c1ccccc1 ZINC000049793758 KI Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SCCCN1c1ccccc1 ZINC000049793759 KI Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SCCCN1c1ccccc1 ZINC000049793760 KI Annotated Reactive C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@](C)([C@H]4CCO[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000049793846 KI Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)[C@@H]1CN(c2ccccc2)C(=O)O1 ZINC000049799778 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049799837 KI Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC(C)(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl)CC3)c(F)c2)C(=O)O1 ZINC000049802107 KI Annotated Reactive C/C1=C\[C@@H](C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O ZINC000049802732 KI Annotated Mild in-vitro COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1 ZINC000049803134 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1 ZINC000049803135 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@@H]4C)nn3)c2)c(OC)c1 ZINC000049803136 KI Annotated Mild COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(C[C@H](O)COC4=C(C)C(=O)S[C@H]4C)nn3)c2)c(OC)c1 ZINC000049803137 KI Annotated Mild COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000049803468 KI Annotated Anodyne COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000049804072 KI Annotated Anodyne Cc1ccc(Nc2nc(CN3CCOCC3)nc(N/N=C/c3cc(Br)cc(Br)c3O)n2)cc1 ZINC000049807843 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049813717 KI Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049813719 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@](C)(C3=CC[C@@H]([C@H]4COC(=O)C4)[C@@]31C)[C@H](OC(=O)c1ccccc1)[C@@H]1OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H]13 ZINC000049814041 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@](C)(C3=CC[C@@H]([C@@H]4COC(=O)C4)[C@@]31C)[C@H](OC(=O)c1ccccc1)[C@@H]1OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H]13 ZINC000049814043 KI Annotated Anodyne C[C@@H]1C[C@]2(OCC[C@]3(C)O[C@@H]32)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000049823043 KI Annotated Anodyne COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c2c(c(C(C)=O)c1OC(C)=O)OC(C)(C)[C@H](OC(C)=O)C2 ZINC000049823186 KI Annotated Anodyne COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c2c(c(C(C)=O)c1OC(C)=O)OC(C)(C)[C@@H](OC(C)=O)C2 ZINC000049823187 KI Annotated Anodyne C=C1[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000049823299 KI Annotated Mild C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@]5(O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000049832796 KI Annotated Mild COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C1[C@@H](C)[C@@H]1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000049832961 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C1[C@H](C)[C@H]1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000049832962 KI Annotated Anodyne C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(=O)c1ccccc1)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000049833032 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000049833043 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000049833044 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)[C@@H]2O[C@@]13C[C@H](C)[C@H](OC(=O)c1ccccc1)[C@@H]3/C=C(\C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)[C@@H]2O ZINC000049833048 KI Annotated Anodyne C=C(C=O)[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000049833253 KI Annotated Reactive C/C=C(\C)C(=O)O[C@@H]1[C@H]2C(=O)[C@@](C)([C@@H]([C@@H](OC(C)=O)C(=O)OC)C1(C)C)[C@H]1CC[C@@]3(C)[C@H](c4ccco4)OC(=O)C[C@H]3[C@]13O[C@H]23 ZINC000049833363 KI Annotated Anodyne C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)C[C@@H](O)[C@H]1C ZINC000049833421 KI Annotated Anodyne CCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000049833492 KI Annotated Anodyne CCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000049833493 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3OC(C(=O)C(C)C)=C[C@@H](C)[C@@H]3[C@@]12C ZINC000049833579 KI Annotated Anodyne C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O ZINC000049841086 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O ZINC000049841087 KI Annotated Mild C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O ZINC000049841088 KI Annotated Mild C=C(CC[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)c3ccc(C)c(CCC(=O)C(C)C)c3CC[C@]12C)C(C)C ZINC000049841097 KI Annotated Mild C[N+]1(CCn2cc(COc3cccc4c3C(=O)c3cccc(OCc5cn(CC[N+]6(C)CCCCC6)nn5)c3C4=O)nn2)CCCCC1 ZINC000049841113 KI Annotated Clean COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000049841150 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000049841151 KI Annotated Anodyne C=C(C)[C@@]1(OC(=O)/C=C/CCCCCCCCCCCCC)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O ZINC000049841278 KI Annotated Mild C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@H]1C ZINC000049841462 KI Annotated Anodyne C=C(C)[C@@]1(O)C[C@@H](C)[C@@]2(O)[C@@H]([C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]32)[C@H]1OC(=O)/C=C/CCCCCCCCCCCCC ZINC000049841488 KI Annotated Mild COC(=O)[C@@H]1CCC(=O)N1Cc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br ZINC000049841546 KI Annotated Clean COC(=O)[C@H]1CCC(=O)N1Cc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br ZINC000049841547 KI Annotated Clean C=C[C@]1(C)C[C@@H](OC(=O)CSCCCN(C)C(=O)CCn2cnc3c(N4CC[C@H](N)C4)ncnc32)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049844795 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSCCCN(C)C(=O)CCn2cnc3c(N4CC[C@@H](N)C4)ncnc32)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049844796 KI Annotated Mild C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000049850686 KI Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2ncnc3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000049853535 KI Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2ncnc3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000049853536 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000049853589 KI Annotated Reactive COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000049853590 KI Annotated Reactive Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000049867421 KI Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(=O)c3ccccc3)s1)n2CCC(N)=O ZINC000049867745 KI Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3nccs3)s1)n2CCC(N)=O ZINC000049867756 KI Annotated Anodyne Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)OCCN(C)C)c1=O ZINC000049872067 KI Annotated Mild CCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000049872249 KI Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccnc3)s1)n2CCC(N)=O ZINC000049872326 KI Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccncc3)s1)n2CCC(N)=O ZINC000049872411 KI Annotated Anodyne COC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC ZINC000049872447 KI Annotated Anodyne C/C(=C/Sc1sc([N+](=O)[O-])cc1[N+](=O)[O-])n1c(C(=O)c2ccc(Br)cc2)noc1=O ZINC000049872483 KI Annotated Bother CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000049872487 KI Annotated Mild in-vitro CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000049877527 KI Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccn3)s1)n2CCC(N)=O ZINC000049877897 KI Annotated Anodyne O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ncon3)cc(C(F)(F)F)c2)CC1 ZINC000049877968 KI Annotated Anodyne COC(=O)CCCNC(=O)NCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br ZINC000049878199 KI Annotated Clean O=C1c2ccccc2C(=O)N1CCO/C(=N\C1CC1)SS/C(=N/C1CC1)OCCN1C(=O)c2ccccc2C1=O ZINC000049878290 KI Annotated Reactive Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000049878580 KI Annotated Anodyne Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000049878582 KI Annotated Anodyne CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)[C@H]4CCCN4Cc4cccc(OC)c4)ccc3CC[C@H]2O)cc1 ZINC000049881643 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@H]3O[C@H]3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000049881962 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@@H]3O[C@H]3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000049881964 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](N)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000049881996 KI Annotated Anodyne OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ncccn7)n6)CC5)cc4)nc3n2)CC1 ZINC000049888771 KI Annotated Anodyne CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@H](OC(C)=O)O[C@@H](C5=CC(=O)O[C@@H]5O)C[C@H]4[C@]3(C)CC[C@@H]12 ZINC000049888800 KI Annotated Anodyne CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@H](OC(C)=O)O[C@@H](C5=CC(=O)O[C@H]5O)C[C@H]4[C@]3(C)CC[C@@H]12 ZINC000049888801 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@](C)(C=O)[C@@H]2[C@@H](OC(C)=O)[C@H]3O[C@@H]4C[C@@H](c5ccoc5)C(C)=C4[C@@]3(C)[C@@H](CC(=O)OC)[C@@]12C ZINC000049888931 KI Annotated Mild CC1=C(O)C(=O)C2=C(C1=O)[C@@H](O)C(=O)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H]2[C@H](C)[C@@H](O)[C@H]1C ZINC000049888967 KI Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000049889031 KI Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000049889074 KI Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000049889188 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000049889189 KI Annotated Anodyne in-vitro biogenic CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1C[C@@H]4O ZINC000049889241 KI Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl ZINC000049889279 KI Annotated Anodyne CC[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889393 KI Annotated Anodyne C/C=C\[C@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889453 KI Annotated Clean C/C=C\[C@@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889454 KI Annotated Clean C/C=C\[C@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889455 KI Annotated Clean C/C=C\[C@@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889456 KI Annotated Clean CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000049889566 KI Annotated Mild CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)N[C@@H](C)CC ZINC000049898282 KI Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)N[C@H](C)CC ZINC000049898283 KI Annotated Anodyne C[C@H]1CN(CCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)C[C@@H](C)N1CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000049898371 KI Annotated Bother CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CSC(=N2)[C@H](C(C)(C)O)OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 ZINC000049898496 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898622 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898623 KI Annotated Anodyne COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc1cc(C)cc(OC(=O)c3c(O)cc(C)cc3Oc3c(OC)cc(O)cc3C(=O)OC)c1C2=O ZINC000049898641 KI Annotated Mild CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@H](C)CC)OC(=O)[C@H]1C ZINC000049898701 KI Annotated Anodyne COc1cc(N/N=C(\c2cc(OC)c(OC)c(OC)c2)c2nc(-c3cc(OC)c(OC)c(OC)c3)nnc2O)cc(OC)c1OC ZINC000049898732 KI Annotated Mild C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)O ZINC000049898877 KI Annotated Mild CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CCCC1 ZINC000049899391 KI Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2OC(C)=O)[C@H](C(=O)N2CCC[C@H]2NC(=O)CC(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000049899420 KI Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2OC(C)=O)[C@H](C(=O)N2CCC[C@@H]2NC(=O)CC(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000049899421 KI Annotated Anodyne CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O[C@@H]2C3=C(C)C4(CC4)[C@@](C)(O)C(=O)C3=CC2(C)C)C(=O)[C@](C)(O)C12CC2 ZINC000049899492 KI Annotated Mild CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=CC[C@]5(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)[C@H]5C4=CC[C@H]3C2)OC[C@@H](O)[C@@H]1O ZINC000049899565 KI Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000049899590 KI Annotated Mild in-vitro biogenic COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCN)cc1Br)=NO2 ZINC000049908014 KI Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000049917603 KI Annotated Mild COc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000049918014 KI Annotated Anodyne COc1cc(F)c2ncc(Cl)c([C@@H](O)CN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000049918015 KI Annotated Anodyne C/C=C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000049918361 KI Annotated Mild CCOC(=O)[C@]1(C(=O)C#N)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000049933083 KI Annotated Reactive CCOC(=O)[C@@]1(C(=O)C#N)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000049933084 KI Annotated Reactive CCOC(=O)[C@]1(C(=O)C#N)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000049933085 KI Annotated Reactive CCOC(=O)[C@@]1(C(=O)C#N)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-] ZINC000049933086 KI Annotated Reactive CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(Cl)cc3Cl)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049938089 KI Annotated Anodyne CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(Cl)cc3Cl)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049938091 KI Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ncccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049938337 KI Annotated Anodyne COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)c1 ZINC000049942478 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5[C@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000049942481 KI Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)([C@H]4C[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5[C@@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000049942482 KI Annotated Anodyne COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1 ZINC000049942484 KI Annotated Anodyne C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C ZINC000049946930 KI Annotated Anodyne C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C)C(=O)O ZINC000049946985 KI Annotated Anodyne C=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)[C@@H](C)[C@@H](O)CCCC[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000049949667 KI Annotated Mild C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(=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 ZINC000049949674 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000000755802 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000755906 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000755907 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000755908 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000755909 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000755953 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C(C)C)C(=O)N2 ZINC000000756032 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C(C)C)C(=O)N2 ZINC000000756033 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C(C)C)C(=O)N2 ZINC000000756034 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C(C)C)C(=O)N2 ZINC000000756035 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000756066 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000756067 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000756068 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000756069 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CC(C)C)C(=O)N2 ZINC000000756114 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CC(C)C)C(=O)N2 ZINC000000756115 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CC(C)C)C(=O)N2 ZINC000000756116 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CC(C)C)C(=O)N2 ZINC000000756117 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000756190 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C(C)C)C(=O)N2 ZINC000000756193 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C(C)C)C(=O)N2 ZINC000000756194 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C(C)C)C(=O)N2 ZINC000000756195 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C(C)C)C(=O)N2 ZINC000000756196 KI Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1OC ZINC000000758251 KI Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1OC ZINC000000758252 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000758298 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000758299 KI Annotated Anodyne COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 ZINC000000758390 KI Annotated Anodyne COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 ZINC000000758391 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000758392 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000758393 KI Annotated Anodyne COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 ZINC000000758394 KI Annotated Anodyne COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 ZINC000000758395 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758534 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758535 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758536 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758537 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758538 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758539 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758540 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758541 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758555 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758556 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758557 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758558 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000000758563 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000000758564 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000000758565 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000000758566 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 ZINC000000758609 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 ZINC000000758610 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758611 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758612 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758615 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758616 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000000760367 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760386 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760387 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760388 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760389 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760390 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760391 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760392 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760393 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000000760573 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000000760650 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760654 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760655 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760656 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760657 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000000760670 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000000760671 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000000760672 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000000760673 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)c1 ZINC000000760682 KI Annotated Anodyne NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC1(CCCCC1)O2 ZINC000000763253 KI Annotated Anodyne NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC1(CCCCC1)O2 ZINC000000763254 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000763255 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000763256 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000763349 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000763350 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000764890 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000764891 KI Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764925 KI Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764926 KI Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764927 KI Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764928 KI Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764929 KI Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764930 KI Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764931 KI Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000000764932 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000000764961 KI Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000765011 KI Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000765013 KI Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000000765338 KI Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000000765339 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC(C)(C)O2 ZINC000000765371 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC(C)(C)O2 ZINC000000765372 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC(C)(C)O2 ZINC000000765373 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC(C)(C)O2 ZINC000000765374 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765381 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765382 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 ZINC000000765385 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 ZINC000000765386 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000000765399 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000000765400 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000000765401 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000000765402 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1 ZINC000000765404 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1 ZINC000000765405 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1 ZINC000000765406 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1 ZINC000000765407 KI Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000000765422 KI Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000000765423 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)c1 ZINC000000765426 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)c1 ZINC000000765427 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765440 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765441 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765442 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765443 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765460 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765461 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765464 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765465 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765470 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765471 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765472 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000000765473 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000000765478 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000000765479 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000000765480 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000000765481 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)c1 ZINC000000765486 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)c1 ZINC000000765487 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)c1 ZINC000000765488 KI Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)c1 ZINC000000765489 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000765498 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000765499 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000765528 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000765529 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000765546 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000765547 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000765548 KI Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000765549 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000000765572 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000000765573 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000000765574 KI Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000000765575 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000000765598 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000000765599 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000000765600 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000000765601 KI Annotated Anodyne O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000767005 KI Annotated Bother O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000767007 KI Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OC ZINC000000767147 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000000767352 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000000767354 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000000767368 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC ZINC000000767370 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000000767372 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000000767374 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000000767380 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000000767382 KI Annotated Bother CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000000767702 KI Annotated Bother CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000000767704 KI Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2N)cc1OC ZINC000000767746 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2N)cc1OC ZINC000000767747 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1OC ZINC000000768040 KI Annotated Anodyne CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000000768041 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)/C(S)=N/c1cccc(C)c1)c1cc(C(N)=O)ccc1O2 ZINC000000768082 KI Annotated Mild CSc1cccc(NC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768091 KI Annotated Anodyne CSc1cccc(NC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768092 KI Annotated Anodyne CSc1cccc(NC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768093 KI Annotated Anodyne CSc1cccc(NC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768094 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768140 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768141 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768142 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768143 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768186 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768187 KI Annotated Anodyne COc1cccc(CC(=O)N(CCc2ccccc2F)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768188 KI Annotated Anodyne COc1cccc(CC(=O)N(CCc2ccccc2F)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768189 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1cccc(C(F)(F)F)c1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768214 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1cccc(C(F)(F)F)c1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768215 KI Annotated Anodyne COc1ccc(CN(C(=O)NCc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768224 KI Annotated Anodyne COc1ccc(CN(C(=O)NCc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768225 KI Annotated Anodyne COc1ccc(CN(C(=O)NCCc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768226 KI Annotated Anodyne COc1ccc(CN(C(=O)NCCc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768227 KI Annotated Anodyne COc1ccc(CN(C(=O)c2ccccc2F)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768232 KI Annotated Anodyne COc1ccc(CN(C(=O)c2ccccc2F)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768233 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768238 KI Annotated Anodyne COc1ccc(CN(C(=O)COc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768239 KI Annotated Anodyne COc1ccc(CN(C(=O)Cc2cccc(OC)c2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768240 KI Annotated Anodyne COc1ccc(CN(C(=O)Cc2cccc(OC)c2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 ZINC000000768241 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000000768261 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000000768333 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000000768680 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000000768687 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000000768712 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000768718 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000000768720 KI Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CCOCC2)cc1OC ZINC000000768728 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CCOCC2)cc1OC ZINC000000768729 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000768886 KI Annotated Bother COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000768888 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000768890 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000768892 KI Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000768894 KI Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000768896 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000000768922 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000000768924 KI Annotated Anodyne O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000000769082 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000000769100 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000769141 KI Annotated Bother COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000769143 KI Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000769146 KI Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000769148 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000000769154 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000000769155 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000769170 KI Annotated Bother COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000000769480 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC ZINC000000769482 KI Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC ZINC000000769504 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC ZINC000000769506 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000000769513 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000000769577 KI Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000000769639 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000000769806 KI Annotated Bother CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000000769808 KI Annotated Bother COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000000769957 KI Annotated Anodyne COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000000769959 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)c1 ZINC000000769961 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)c1 ZINC000000769963 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 ZINC000000769965 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)cc(OC)c1 ZINC000000769967 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000000770077 KI Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC ZINC000000770079 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC ZINC000000770081 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000000770083 KI Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000000770135 KI Annotated Bother CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC ZINC000000770137 KI Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC ZINC000000770157 KI Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC ZINC000000770159 KI Annotated Bother COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000000770165 KI Annotated Bother COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000000770167 KI Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1OC ZINC000000770183 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)cc1OC ZINC000000770341 KI Annotated Anodyne COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)cc1OC ZINC000000770343 KI Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000000770354 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C ZINC000000770439 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000000770507 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000000770522 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000000770524 KI Annotated Bother CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000770602 KI Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000770604 KI Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000770605 KI Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000770682 KI Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000770683 KI Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000770684 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000000770915 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCC(C)(C)CO ZINC000000771010 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCC(C)(C)CO ZINC000000771011 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCC(C)(C)CO ZINC000000771012 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCC(C)(C)CO ZINC000000771013 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCC(C)(C)CO ZINC000000771018 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCC(C)(C)CO ZINC000000771019 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCC(C)(C)CO ZINC000000771020 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCC(C)(C)CO ZINC000000771021 KI Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000771174 KI Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000771175 KI Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000771176 KI Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000771177 KI Annotated Anodyne CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000771178 KI Annotated Anodyne CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000771179 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000771284 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000771285 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000771286 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000771287 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1OC ZINC000000771288 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1OC ZINC000000771289 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1OC ZINC000000771290 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1OC ZINC000000771291 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000771350 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000771351 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000771352 KI Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000771353 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000771354 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000771355 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000771356 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000771357 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC ZINC000000771358 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC ZINC000000771359 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC ZINC000000771360 KI Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC ZINC000000771361 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCc1ccccc1N ZINC000000771580 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCc1ccccc1N ZINC000000771582 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000000771588 KI Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccccc1F ZINC000000771633 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccccc1F ZINC000000771635 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccccc1OC ZINC000000771637 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccccc1OC ZINC000000771639 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1N ZINC000000771646 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1N ZINC000000771648 KI Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1OC ZINC000000771654 KI Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1OC ZINC000000771656 KI Annotated Bother CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000000772012 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc(Br)ccc2F)C1 ZINC000000772156 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000000772162 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000000772187 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000772193 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000000772195 KI Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CCOCC2)cc1OC ZINC000000772203 KI Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CCOCC2)cc1OC ZINC000000772204 KI Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000772359 KI Annotated Bother COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000772361 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000772363 KI Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000772365 KI Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000772367 KI Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000772369 KI Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000000772395 KI Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000000772397 KI Annotated Anodyne O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000000772555 KI Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000000772573 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000772613 KI Annotated Bother COc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000772615 KI Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000772618 KI Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000772620 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000000772626 KI Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000000772627 KI Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000772642 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)cc2OC)c1 ZINC000000773082 KI Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000000773084 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(OC)cc2OC)cc(OC)c1 ZINC000000773086 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)cc2OC)cc(OC)c1 ZINC000000773088 KI Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000773520 KI Annotated Bother O=C(N[C@@H](CO)Cc1ccccc1)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000773521 KI Annotated Bother COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000773530 KI Annotated Bother COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000773531 KI Annotated Bother COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000000774050 KI Annotated Anodyne COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000000774051 KI Annotated Anodyne COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000000774088 KI Annotated Bother COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000000774089 KI Annotated Bother O=C(N[C@H](CO)Cc1ccccc1)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000775106 KI Annotated Bother O=C(N[C@@H](CO)Cc1ccccc1)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000775107 KI Annotated Bother COc1cc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000775116 KI Annotated Bother COc1cc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000775117 KI Annotated Bother COc1ccc(-c2noc(-c3cc(Br)ccc3OC)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 ZINC000000776483 KI Annotated Anodyne COc1ccc(-c2noc(-c3cc(Br)ccc3OC)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 ZINC000000776484 KI Annotated Anodyne COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 ZINC000000776494 KI Annotated Anodyne COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 ZINC000000776495 KI Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000777167 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1 ZINC000000777294 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777363 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777364 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777365 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777366 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777440 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000777630 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000777631 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000777632 KI Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000777633 KI Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000777663 KI Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000777664 KI Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000777800 KI Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000777801 KI Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000777802 KI Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000777803 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000777804 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000777805 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)c3ccco3)C2)c1 ZINC000000785069 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)c3ccco3)C2)c1 ZINC000000785072 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)c3ccco3)C2)c1 ZINC000000785074 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)c3ccco3)C2)c1 ZINC000000785076 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 ZINC000000785215 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 ZINC000000785441 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785515 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785516 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785519 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785521 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785623 KI Annotated Clean COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785625 KI Annotated Clean COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785627 KI Annotated Clean COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785630 KI Annotated Clean COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000785991 KI Annotated Clean COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000785992 KI Annotated Clean COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000785994 KI Annotated Clean COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000785995 KI Annotated Clean C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000000786235 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cccnc3SC)C2)c1 ZINC000000786277 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786600 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786601 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786603 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786604 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000000786688 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000000786691 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000000786693 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000000786696 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000000786744 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000786880 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000786881 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000786882 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000786884 KI Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000786909 KI Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000786910 KI Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000786912 KI Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000786913 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786915 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786917 KI Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786919 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786921 KI Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cc4ccccc4cc3C2=O)cc1 ZINC000000786975 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cc4ccccc4cc3C2=O)cc1 ZINC000000786976 KI Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cc4ccccc4cc3C2=O)cc1 ZINC000000786978 KI Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cc4ccccc4cc3C2=O)cc1 ZINC000000786979 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000786982 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1 ZINC000000786984 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000786986 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1 ZINC000000786987 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccccc1 ZINC000000786989 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787018 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000787019 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1 ZINC000000787021 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787023 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787025 KI Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000000787060 KI Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000787106 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1CSCc1ccccc1 ZINC000000787107 KI Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000000787183 KI Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1CSCc1ccccc1 ZINC000000787379 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787575 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787578 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787580 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787582 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787669 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787671 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787673 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787676 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000000787687 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787708 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787710 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787712 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787713 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787721 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787722 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787724 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787726 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000000787776 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000787937 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787959 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787961 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000788224 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000788225 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000788227 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000788229 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000788244 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000788246 KI Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000788248 KI Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000788250 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccc(C3CCCCC3)cc2)C1 ZINC000000788787 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N ZINC000000788902 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N ZINC000000788904 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N ZINC000000788906 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N ZINC000000788908 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000789277 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000789279 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000789488 KI Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000789490 KI Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000789637 KI Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000789638 KI Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000000789836 KI Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000000789837 KI Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000000789839 KI Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000000789840 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000000790113 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000000790255 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccccc2OC)c1 ZINC000000790343 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2OC)c1 ZINC000000790346 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccccc2OC)c1 ZINC000000790348 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2OC)c1 ZINC000000790350 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1OC ZINC000000790586 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000790918 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000790920 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000790921 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000790922 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000000790935 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000000790936 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000000790938 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2SC)c(OC)c1 ZINC000000790939 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000000790953 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000000790958 KI Annotated Anodyne O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790962 KI Annotated Anodyne O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790964 KI Annotated Anodyne O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790965 KI Annotated Anodyne O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790966 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000000791022 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCc2ccccc2F)c1 ZINC000000791084 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCc2ccccc2F)c1 ZINC000000791085 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCc2ccccc2F)c1 ZINC000000791087 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCc2ccccc2F)c1 ZINC000000791088 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCc2ccc(F)cc2)c1 ZINC000000791198 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCc2ccc(F)cc2)c1 ZINC000000791200 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCc2ccc(F)cc2)c1 ZINC000000791203 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCc2ccc(F)cc2)c1 ZINC000000791206 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)cc1 ZINC000000791512 KI Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000000791581 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000000791777 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000000791924 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3cnccn3)C2)cc1 ZINC000000792180 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3cnccn3)C2)cc1 ZINC000000792182 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3cnccn3)C2)cc1 ZINC000000792184 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3cnccn3)C2)cc1 ZINC000000792186 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000792413 KI Annotated Anodyne CC(C)[C@H](/N=C(\O)[C@@H](C)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21 ZINC000005208902 KI Annotated Mild in-man CC(C)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21 ZINC000005208903 KI Annotated Mild in-man CC(C)[C@H](/N=C(\O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21 ZINC000005208904 KI Annotated Mild in-man CC(C)[C@@H](/N=C(\O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\N=C(\O)[C@@H](Cc3ccccc3)/N=C(/O)[C@@H]21 ZINC000005208905 KI Annotated Mild in-man CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000005350757 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4C(=O)OC[C@H]4Cc4ccc(OC)c(OC)c4)cc3[C@H]2CO)ccc1O ZINC000005431255 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc3[C@H]2CO)ccc1O ZINC000005431263 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(C[C@@H]4C(=O)OC[C@H]4Cc4ccc(OC)c(OC)c4)cc3[C@H]2CO)ccc1O ZINC000005431271 KI Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(C[C@@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc3[C@H]2CO)ccc1O ZINC000005431279 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000005492531 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000005492532 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000005492533 KI Annotated Anodyne O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1 ZINC000050664206 KI Annotated Anodyne O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000050772494 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)N1 ZINC000052245489 KI Annotated Anodyne fda COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C)c(C(=O)N5CCN(C)CC5)c43)[nH]c2c(OC)c1OC ZINC000052986893 KI Annotated Reactive Cc1cc2nc(N=C3NC4(c5ccccn5)NC(=Nc5nc6cc(C)c(C)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2cc1C ZINC000052996123 KI Annotated Mild C=C1C(=O)O[C@@H]2C[C@H]3O[C@@](OCCc4ccc(O)c(OC)c4)(C=C3C)[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 ZINC000525915046 KI Annotated Mild COc1ccccc1OC[C@H]1SCCN1C(=O)CNc1cc(Br)cc(Br)c1O ZINC000053023047 KI Annotated Anodyne COc1ccccc1OC[C@@H]1SCCN1C(=O)CNc1cc(Br)cc(Br)c1O ZINC000053023049 KI Annotated Anodyne CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCC(=O)O)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1 ZINC000053099114 KI Annotated Anodyne CC(C)CC[C@@]1(C)CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O ZINC000053122830 KI Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=N/C(=O)OCC4c5ccccc5-c5ccccc54)c(C)c(O)c3N1C[C@@H]1N[C@@H]12 ZINC000053128008 KI Annotated Clean CCN1CCN(c2cccc3c2CN([C@@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 ZINC000053146548 KI Annotated Anodyne COc1cccc(C23NC(=Nc4nc5ccccc5[nH]4)NC2(c2cccc(OC)c2)NC(=Nc2nc4ccccc4[nH]2)N3)c1 ZINC000053151179 KI Annotated Mild CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@H]1[C@H]3C=C4C5=[N+](CC[C@@H]4O[C@@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000053151240 KI Annotated Clean CCNC(=O)Cc1ccc2c(c1)C(C)(C)[C@@H]1[C@H]3C=C4C5=[N+](CC[C@@H]4O[C@@H]3CCN21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000053151241 KI Annotated Clean COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(C)=O)CCC3)cc1 ZINC000053199699 KI Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(C(F)(F)F)c3)C1=O)N2 ZINC000053204577 KI Annotated Anodyne OCC12C(c3ccccc3)C3(CO)C4N(Cc5ccccc5)C1C1(CO)C(c5ccccc5)C4(CO)C3N(Cc3ccccc3)C21 ZINC000053218944 KI Annotated Anodyne CCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2 ZINC000053229200 KI Annotated Anodyne COCCCN1C(=O)CCc2ccc(OC[C@@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21 ZINC000053253610 KI Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)NCCC3)cc1 ZINC000053267789 KI Annotated Anodyne Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(CN3CCN(C/C=C/c4ccccc4)CC3)ccc2n1O ZINC000053276291 KI Annotated Anodyne C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053276467 KI Annotated Mild CC(=O)O[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3cc4c(c(OCc5ccccc5)c3)OCO4)c2C1)c1ccccc1 ZINC000053297268 KI Annotated Anodyne CCOC(=O)c1cc2c(n1Cc1ccc(C)cc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2 ZINC000053298039 KI Annotated Anodyne C=CCN(C(=O)Cc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053298482 KI Annotated Mild CNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@H]3CCl ZINC000053298829 KI Annotated Reactive CNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@@H]3CCl ZINC000053298831 KI Annotated Reactive C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053312645 KI Annotated Mild CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3cc4c(c(OCc5ccccc5)c3)OCO4)c2C1)c1ccccc1 ZINC000053312733 KI Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)N(C)C)ccc43)cc2c1 ZINC000053313723 KI Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)N(C)C)ccc43)cc2c1 ZINC000053313725 KI Annotated Reactive COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2 ZINC000053683908 KI Annotated Anodyne in-vitro C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@]2(C)CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 ZINC000053684118 KI Annotated Anodyne investigational C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000535385291 KI Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1c(-c3ccc(O)c4c3C(=O)c3c(O)c(C)cc(O)c3C4=O)ccc(O)c1C2=O ZINC000005520029 KI Annotated Clean N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1 ZINC000005538328 KI Annotated Reactive CC(C)N(C(=O)C12C3(C(=O)OC(C)(C)C)C4C5(C#N)C3C1(C(=O)OC(C)(C)C)C5C42C(=O)OC(C)(C)C)C(C)C ZINC000005542271 KI Annotated Mild O=C1N[C@@H](c2c[nH]c3cc(Br)ccc23)C(=O)N[C@H]1c1c[nH]c2cc(Br)ccc12 ZINC000005542274 KI Annotated Anodyne CN(C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O ZINC000005542768 KI Annotated Clean O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NNC(=S)Nc1ccccc1 ZINC000005596832 KI Annotated Reactive CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12c1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1 ZINC000005615970 KI Annotated Anodyne CCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1 ZINC000005615972 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1 ZINC000005615974 KI Annotated Anodyne CC(C)(C)N/N=C(/Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000005724056 KI Annotated Mild CCCCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000005729394 KI Annotated Anodyne CCN1C2=NC(=O)N(C)C(=O)[C@]2(Cl)[C@@H]([C@@H](SC)S(=O)(=O)c2ccc(C)cc2)c2ccccc21 ZINC000005732629 KI Annotated Anodyne CCN1C2=NC(=O)N(C)C(=O)[C@]2(Cl)[C@H]([C@@H](SC)S(=O)(=O)c2ccc(C)cc2)c2ccccc21 ZINC000005732630 KI Annotated Anodyne CCN1C2=NC(=O)N(C)C(=O)[C@@]2(Cl)[C@@H]([C@@H](SC)S(=O)(=O)c2ccc(C)cc2)c2ccccc21 ZINC000005732633 KI Annotated Anodyne CCN1C2=NC(=O)N(C)C(=O)[C@@]2(Cl)[C@H]([C@@H](SC)S(=O)(=O)c2ccc(C)cc2)c2ccccc21 ZINC000005732635 KI Annotated Anodyne O=C1O[C@@H](OC/C(Br)=C(/Br)CO[C@@H]2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl ZINC000005759426 KI Annotated Anodyne CCOC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)N(Cc1ccc(OC)cc1OC)C(=O)CC(=O)CP(=O)(OCC)OCC ZINC000005810206 KI Annotated Anodyne O=S(=O)(c1ccccc1)[C@@H]1CN2O[C@@]1(S(=O)(=O)c1ccccc1)C[C@H]2c1ccc(Br)cc1 ZINC000005812501 KI Annotated Anodyne O=S(=O)(c1ccccc1)[C@H]1CN2O[C@@]1(S(=O)(=O)c1ccccc1)C[C@H]2c1ccc(Br)cc1 ZINC000005812502 KI Annotated Anodyne Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C(=O)O)c8c1c2c(c34)c(c65)c78 ZINC000005812869 KI Annotated Bother CC(=O)OCC1=C(C)C[C@H]([C@@H](COC(C)=O)[C@@H]2CC[C@@H]3[C@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)OC1=O ZINC000005822845 KI Annotated Anodyne C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN1CCOCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000005824231 KI Annotated Mild C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H](CN1CCOCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000005824232 KI Annotated Mild CC(C)(C)OC(=O)N(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F ZINC000005834453 KI Annotated Anodyne C[C@@H](CC(=O)O)O[C@H]1O[C@@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000005835583 KI Annotated Anodyne C[C@@H](CC(=O)O)O[C@@H]1O[C@@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000005835587 KI Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OCC(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(C)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000005839386 KI Annotated Mild CC(=O)O[C@H](CC[C@@]1(C)O[C@H]1COc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)OC(C)=O ZINC000005850261 KI Annotated Anodyne CC(=O)O[C@H](CC[C@]1(C)O[C@H]1COc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)OC(C)=O ZINC000005850272 KI Annotated Anodyne CCCCC(=O)OC[n+]1cccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)c1 ZINC000005852729 KI Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc[n+](COC(=O)C(C)(C)C)c2)n2c1CCC2 ZINC000005852756 KI Annotated Anodyne CC(C)CC(=O)OC[n+]1cccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)c1 ZINC000005852758 KI Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc[n+](COC(=O)Cc3ccccc3)c2)n2c1CCC2 ZINC000005852770 KI Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)Cc3ccccc3)cc2)n2c1CCC2 ZINC000005852776 KI Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)C(C)(C)C)cc2)n2c1CCC2 ZINC000005852790 KI Annotated Anodyne CC(C)CC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 ZINC000005852796 KI Annotated Anodyne CCCCC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 ZINC000005852817 KI Annotated Anodyne CO/N=C(\C(=O)N(C)n1cnnc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000005856148 KI Annotated Mild COc1cc2[nH]c3c(c2cc1OC)CCN[C@@]31CC[C@@]2(C[C@H]3c4c(cc(OC)c(O)c42)CCN3C)C[C@@H]1OC ZINC000005882768 KI Annotated Anodyne COc1cc2c3c(c1OC)/C(=N/OS(=O)(=O)c1ccc(C)cc1)C[C@@H]3N(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000005883547 KI Annotated Mild COc1cc2c3c(c1OC)/C(=N/OS(=O)(=O)c1ccc(C)cc1)C[C@H]3N(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000005883551 KI Annotated Mild CCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12C(c1ccc(OC)c(OC)c1)=Nc1ccccc12 ZINC000005883922 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12C(c1ccc(OC)c(OC)c1)=Nc1ccccc12 ZINC000005883930 KI Annotated Anodyne CCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12C(c1ccc(OC)c(OC)c1)=Nc1ccccc12 ZINC000005883936 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12C(c1ccc(OC)c(OC)c1)=Nc1ccccc12 ZINC000005883941 KI Annotated Anodyne CCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1 ZINC000005884037 KI Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1 ZINC000005884040 KI Annotated Anodyne NC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000005891530 KI Annotated Reactive Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N ZINC000005956487 KI Annotated Mild Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N ZINC000005956489 KI Annotated Mild O=C1c2ccccc2N=C(c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)OS(=O)(=O)N1c1ccccc1 ZINC000005983636 KI Annotated Anodyne Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(Cc3ccccc3F)C2)n1 ZINC000055054448 KI Annotated Anodyne O=C(COc1cnccn1)N/N=c1\scc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000055760921 KI Annotated Reactive CN1CC[C@@]2([C@]34CCN(C)[C@H]3Nc3c([C@]56CCN(C)[C@H]5Nc5ccccc56)cccc34)c3ccccc3N[C@@H]12 ZINC000056871299 KI Annotated Anodyne in-vitro COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc3[C@@H]2CO)ccc1O ZINC000056874735 KI Annotated Anodyne in-vitro CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)[C@@]3(CS(=O)(=O)O)CC[C@@H]2C3(C)C)cc1 ZINC000056897589 KI Annotated Mild in-man CCCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]3(C)O[C@@H]3[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H]2C)O[C@H](C)C[C@@H]1N(C)C ZINC000056897694 KI Annotated Mild in-man CCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]3(C)O[C@@H]3[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H]2C)O[C@H](C)C[C@@H]1N(C)C ZINC000056897696 KI Annotated Mild in-man CCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@H](C)[C@H]3O[C@@]3(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)O[C@H](C)C[C@@H]1N(C)C ZINC000056897697 KI Annotated Mild in-man CCCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@H](C)[C@H]3O[C@@]3(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)O[C@H](C)C[C@@H]1N(C)C ZINC000056897698 KI Annotated Mild in-man C[C@](Cc1ccc(Oc2cc(N3CCN(Cc4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000056948330 KI Annotated Anodyne C[C@](Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000056948337 KI Annotated Anodyne Ic1ccc(Cn2cc[n+](Cc3ccc(I)cc3)c2)cc1 ZINC000058468635 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000058480320 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000058480380 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H](c2ccccc2OC)N[C@@H](c2ccccc2OC)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000058482514 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000058487162 KI Annotated Mild CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]12 ZINC000058487257 KI Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C[C@@H](C(=O)NCCN3CCNCC3)C(C)C)nnc12 ZINC000058491840 KI Annotated Anodyne C=CCO[C@H]1[C@@H](O)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1OC(=O)C(C)C ZINC000058492555 KI Annotated Mild NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 ZINC000058498742 KI Annotated Reactive CCC[C@@H](C)[C@@H](C(=O)Nc1c(C)cccc1C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1CCC(=O)O ZINC000058499132 KI Annotated Anodyne C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(C(F)(F)c2nnc(O)c3ccccc23)c1 ZINC000584904894 KI Annotated Anodyne c1ccc(-c2cc3c(cn2)ncc2ncn(-c4ccc5nc(NCCN6CCOCC6)sc5c4)c23)cc1 ZINC000584904901 KI Annotated Anodyne O=C(Cn1nnnc1-c1ccccc1Cl)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1 ZINC000584904985 KI Annotated Reactive CO[P@@](=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C ZINC000584905111 KI Annotated Anodyne c1cc2oc3cccc4c3c3c2c(c1)n(CCN1CCOCC1)c1cccc(c31)[n+]4CCN1CCOCC1 ZINC000584905195 KI Annotated Bother CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F ZINC000584905299 KI Annotated Anodyne CS(=O)(=O)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1 ZINC000584905458 KI Annotated Anodyne Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O ZINC000584905732 KI Annotated Anodyne CC(C)(C)OC(=O)NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000058503320 KI Annotated Mild O=c1c2cc(I)ccc2nc(/C=N/NC(=S)Nc2ccccc2)n1-c1ccccc1 ZINC000058506330 KI Annotated Mild O=c1c2cc(I)ccc2nc(/C=N/NC(=S)Nc2ccccc2)n1-c1ccc(F)cc1 ZINC000058506346 KI Annotated Mild CC(C)c1c(C(=O)N2CCC[C@H](N3CC[C@@H]4C=CC=C[C@H]4C3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O ZINC000058522330 KI Annotated Anodyne C=CCO[C@]1(C)CCN2C[C@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000058532853 KI Annotated Mild CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CS[C@@H]3N=N[C@H](C)S3)[C@@H](S[C@@H]3N=N[C@H](C)S3)S(=O)(=O)[C@@H]12 ZINC000058538622 KI Annotated Anodyne O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Br)cc31)[C@@H]1CCCN12 ZINC000058541702 KI Annotated Anodyne Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2 ZINC000058547131 KI Annotated Anodyne CCN(CC)CCCNC(=O)c1nnc(C(=O)NCCCN(CC)CC)c2c1oc1c(C)c3oc(=O)cc(C)c3cc12 ZINC000058548585 KI Annotated Bother COc1ccc(CN2C3C4(CO)C(c5ccc(OC)cc5)C5(CO)C2C2(CO)C(c6ccc(OC)cc6)C3(CO)C4N(Cc3ccc(OC)cc3)C52)cc1 ZINC000058548784 KI Annotated Anodyne C[C@@H]1CN(CC2(c3cccnc3)CCCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000058549947 KI Annotated Anodyne CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1ccc[n+]([O-])c1 ZINC000058554715 KI Annotated Anodyne CCc1cc(Nc2cc(=O)n(CCCCCN3C[C@@H]4OCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)[C@H]4C3)c(=O)[nH]2)ccc1C ZINC000058555176 KI Annotated Anodyne CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1c[nH]cn1 ZINC000058555188 KI Annotated Anodyne Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F ZINC000058557119 KI Annotated Anodyne CN1CCN(CC(=O)N[C@@H]2CC3(N4CCCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058559413 KI Annotated Anodyne Cc1cc(C)n2nc(C[C@H]3C(=O)C[C@](CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1 ZINC000058566615 KI Annotated Anodyne CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058566841 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@](O)(C(C)(C)O)[C@H](O)C3)[C@]12C ZINC000058576433 KI Annotated Anodyne O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCOc3ccccc3)c3ccccc32)CC1 ZINC000058581080 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NCCC(C)(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058581375 KI Annotated Mild O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC2CC2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058582331 KI Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)C(=O)N1[C@H]2COC(=O)/C=C/c1ccccc1 ZINC000058582634 KI Annotated Anodyne CC(C)Cc1ccc([C@@H](C)C(=O)OCN2C(=O)[C@H](CC(C)C)N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000058582665 KI Annotated Anodyne O=C(O)CNc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2ccccc2/C(O)=N/S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O ZINC000058582809 KI Annotated Mild O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058583479 KI Annotated Anodyne CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CCCCC1 ZINC000058583513 KI Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000058583552 KI Annotated Anodyne O=C(Nc1ccc(Cl)s1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058583563 KI Annotated Anodyne O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21 ZINC000058583619 KI Annotated Clean O=C(NC[C@H](NC(=O)c1c(Cl)cc(CC[C@H](O)c2cccc(O)c2)cc1Cl)C(=O)O)c1cccs1 ZINC000058584068 KI Annotated Anodyne CCn1c(S)nn2c(=N)c(C#N)c(-c3ccccc3OCCOc3ccccc3-c3c(C#N)c(N)[n+]4nc(S)n(CC)c4c3C#N)c(C#N)c12 ZINC000058586467 KI Annotated Anodyne O=C(O)CNc1nc(Cl)cn([C@H](C(=O)Nc2ccccc2/C(O)=N/S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2)c1=O ZINC000058590508 KI Annotated Mild COc1cc2c(cc1OC)C(=O)C(C1=C(C3=C(O)C(=O)c4cc(OC)c(OC)cc4C3=O)C(=O)c3cc(OC)c(OC)cc3C1=O)=C(O)C2=O ZINC000058590806 KI Annotated Mild CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(Cl)c3)c2)o1)C1CCCCC1 ZINC000058590956 KI Annotated Anodyne CNCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O3 ZINC000058591613 KI Annotated Anodyne CCCOC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058591901 KI Annotated Anodyne CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(N4CCCCC4)CC3)cc2c1=O ZINC000058592264 KI Annotated Anodyne O=C(O)CNc1nc(Cl)c(-c2ccccc2)n(CC(=O)Nc2ccccc2/C(O)=N/S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O ZINC000058592512 KI Annotated Mild COc1cccc2c1C(=O)C(C1=C(C3=C(O)C(=O)c4cccc(OC)c4C3=O)C(=O)c3ccccc3C1=O)=C(O)C2=O ZINC000058592754 KI Annotated Mild CCc1cncc(C(=O)NCc2cccc(-c3ccc(C(=O)N[C@@H](C(=O)NC)C4CCCCC4)o3)c2)c1 ZINC000058592770 KI Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000058597221 KI Annotated Anodyne C/C1=C\[C@@H](OC(=O)N2CCCCC2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000058599066 KI Annotated Reactive CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000058599816 KI Annotated Mild O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(O)c3)C(=O)N2CCc2ccc(O)cc2)c2cc(O)c(O)cc21 ZINC000058599864 KI Annotated Mild O=C(NN1C(=O)C=CC1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 ZINC000058602773 KI Annotated Anodyne O=C(NN1C(=O)CCC1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 ZINC000058602786 KI Annotated Anodyne C=C1CC[C@@H]2[C@](C)(CCC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000058602959 KI Annotated Mild CC(=O)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 ZINC000058603549 KI Annotated Reactive CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1Cl ZINC000058615658 KI Annotated Anodyne C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000058627389 KI Annotated Mild CCC1=CC(=O)N[C@H]1Cc1[nH]c(/C=C2\N=C(C[C@@H]3NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C ZINC000058632641 KI Annotated Anodyne CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(Cl)cc2)cn3Cc2ccc(S(C)(=O)=O)cc2)CC1 ZINC000058632877 KI Annotated Anodyne CN1C[C@H]([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21 ZINC000058655402 KI Annotated Anodyne O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058660685 KI Annotated Anodyne CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000058661154 KI Annotated Anodyne Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)COC(=O)COCCOC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 ZINC000058678633 KI Annotated Anodyne CCCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1ncc[nH]1 ZINC000058685327 KI Annotated Anodyne C#CCC1(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CCCCC1 ZINC000586878032 KI Annotated Mild N=c1[nH]c2nc(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)nc-2c(Cl)[nH]1 ZINC000586879634 KI Annotated Anodyne NS(=O)(=O)c1cccc2nc(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)[nH]c12 ZINC000586880100 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccccc3/C=C\C(=O)O)nc1-2 ZINC000586880340 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccccc3/C=C/C(=O)O)nc1-2 ZINC000586880348 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C\c3ccccc3C(=O)O)nc1-2 ZINC000586880810 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C/c3ccccc3C(=O)O)nc1-2 ZINC000586880811 KI Annotated Anodyne N#Cc1nc2nc(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)[nH]c2nc1C#N ZINC000586881114 KI Annotated Mild O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5c(O)nc(S)nc5[nH]4)c3)cc2)c1 ZINC000586881217 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C/c4ccccc4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586881810 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C\c4ccccc4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586881813 KI Annotated Anodyne CC(=O)C(C(C)=O)c1ccccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586882414 KI Annotated Anodyne CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586882498 KI Annotated Anodyne CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@H](O)[C@H](O)C(=O)O)[nH]c3cc21 ZINC000586885879 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@@H](O)[C@H](O)C(=O)O)[nH]c3cc21 ZINC000586885906 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@H](O)[C@@H](O)C(=O)O)[nH]c3cc21 ZINC000586885912 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c3cc21 ZINC000586885918 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@H](O)[C@H](O)CO)[nH]c3cc21 ZINC000586886436 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@H](O)[C@@H](O)CO)[nH]c3cc21 ZINC000586886451 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@@H](O)[C@H](O)CO)[nH]c3cc21 ZINC000586886457 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@@H](O)[C@@H](O)CO)[nH]c3cc21 ZINC000586886463 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@H](O)[C@H](O)C(=O)O)[nH]c21 ZINC000586890224 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@@H](O)[C@H](O)C(=O)O)[nH]c21 ZINC000586890227 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@H](O)[C@@H](O)C(=O)O)[nH]c21 ZINC000586890228 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c21 ZINC000586890233 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@H](O)[C@H](O)CO)[nH]c21 ZINC000586890382 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@@H](O)[C@H](O)CO)[nH]c21 ZINC000586890383 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@@H](O)[C@@H](O)CO)[nH]c21 ZINC000586890385 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@H](O)[C@@H](O)CO)[nH]c21 ZINC000586890387 KI Annotated Clean Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586890648 KI Annotated Anodyne Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586890653 KI Annotated Anodyne Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586890656 KI Annotated Anodyne Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586890659 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCCCc4cccc(O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586896448 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccc5c(c4O)CCCC5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586897675 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](O)C(C)(C)CO)[nH]c3cc21 ZINC000586900331 KI Annotated Anodyne CC[C@H](O)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000586901338 KI Annotated Anodyne Cc1c(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)oc2c1[C@@H](O)CCC2 ZINC000586903625 KI Annotated Anodyne Cc1c(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)oc2c1[C@H](O)CCC2 ZINC000586903627 KI Annotated Anodyne COc1ccc(C=O)c2cc(-c3nc4cc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)ccc4[nH]3)oc12 ZINC000586903781 KI Annotated Anodyne Cc1oc2c(c1-c1nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]1)C(=O)CCC2 ZINC000586904329 KI Annotated Anodyne Cc1c(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)oc2c1[C@@H](O)CCC2 ZINC000586905001 KI Annotated Anodyne Cc1c(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)oc2c1[C@H](O)CCC2 ZINC000586905004 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-n8cccn8)c(F)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906157 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-n8cccn8)c(F)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906158 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-n8cccn8)c(F)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906159 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-n8cccn8)c(F)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906160 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(F)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906566 KI Annotated Bother C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(F)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906571 KI Annotated Bother C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(F)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906572 KI Annotated Bother C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(F)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586906573 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@@H]3CCc4occc4C3=O)nc1-2 ZINC000586906629 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@H]3CCc4occc4C3=O)nc1-2 ZINC000586906632 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C3\OC(=O)c4ccccc43)nc1-2 ZINC000586907174 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C3/OC(=O)c4ccccc43)nc1-2 ZINC000586907175 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(C3=Cc4cccc(O)c4OC3)[nH]c12 ZINC000586907751 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)C(F)(F)F)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586910344 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)C(F)(F)F)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586910349 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)C(F)(F)F)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586910352 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)C(F)(F)F)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586910358 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cccc5c4OCC5(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586911308 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(O)nc(NCc8ccccc8)c-7n6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911323 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(O)nc(NCc8ccccc8)c-7n6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911324 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(O)nc(NCc8ccccc8)c-7n6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911325 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(O)nc(NCc8ccccc8)c-7n6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911327 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H]4CCOC4)[nH]c3cc21 ZINC000586911637 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H]4CCOC4)[nH]c3cc21 ZINC000586911640 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586911813 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2c1 ZINC000586911814 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2c1 ZINC000586911815 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2c1 ZINC000586911816 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C3(c4ccc(O)cc4)CCOCC3)nc12 ZINC000586912039 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586913321 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2c1 ZINC000586913324 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2c1 ZINC000586913326 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2c1 ZINC000586913328 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](O)C4CCOCC4)[nH]c3cc21 ZINC000586915479 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](O)C4CCOCC4)[nH]c3cc21 ZINC000586915480 KI Annotated Anodyne COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586917182 KI Annotated Anodyne COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586917189 KI Annotated Anodyne COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586917192 KI Annotated Anodyne COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586917193 KI Annotated Anodyne Cc1c2c(cc(O)c1-c1nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917446 KI Annotated Reactive CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H]4O[C@H]4C)[nH]c3cc21 ZINC000586917671 KI Annotated Anodyne CCCCCCCCOc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1Br ZINC000586918215 KI Annotated Mild Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc4oc(=O)ccc4c3)[nH]c12 ZINC000586918789 KI Annotated Anodyne CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(=O)oc2c1C ZINC000586919098 KI Annotated Anodyne O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 ZINC000586920724 KI Annotated Bother CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4[nH]3)c2)o1 ZINC000586922833 KI Annotated Anodyne CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)c2)o1 ZINC000586923290 KI Annotated Anodyne Nc1nc(O)c2nc([C@@H](CO[P@](=O)(O)OCc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2n1 ZINC000586923338 KI Annotated Anodyne CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(Br)cnc(Br)c4[nH]3)c2)o1 ZINC000586923747 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)Cc4nnc(CC)o4)c3)nc2c1 ZINC000586923875 KI Annotated Anodyne COc1cc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cc(S(=O)(=O)Cl)c1OC ZINC000586924357 KI Annotated Unstable COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586924567 KI Annotated Unstable CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)CC1 ZINC000586925013 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)nc2c1 ZINC000586925482 KI Annotated Unstable CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(F)cc(C(=O)O)c3[nH]2)CC1 ZINC000586925515 KI Annotated Anodyne COC(=O)c1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1OC ZINC000586925664 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c3)nc2c1 ZINC000586925836 KI Annotated Bother COc1cc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc(S(=O)(=O)Cl)c1OC ZINC000586925840 KI Annotated Unstable CN(C)CCOc1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 ZINC000586926087 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)CC1 ZINC000586926110 KI Annotated Anodyne CS(=O)(=O)c1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc([N+](=O)[O-])c1Cl ZINC000586926343 KI Annotated Bother O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 ZINC000586926677 KI Annotated Unstable CS(=O)(=O)c1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc([N+](=O)[O-])c1Cl ZINC000586927071 KI Annotated Bother CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1 ZINC000586927198 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4cc(S(=O)(=O)Cl)cc(Br)c4Cl)[nH]c3c2)NNC(=O)C1 ZINC000586927322 KI Annotated Unstable COC(=O)c1cc2[nH]c(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc2cc1OC ZINC000586927506 KI Annotated Anodyne COc1cc(OC)c2[nH]c(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1 ZINC000586927521 KI Annotated Anodyne COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586928000 KI Annotated Unstable Cc1cc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)ccc1S(=O)(=O)Cl ZINC000586928032 KI Annotated Unstable CN(Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)S(=O)(=O)c1cccnc1 ZINC000586928444 KI Annotated Bother CN(Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000586928493 KI Annotated Anodyne CN(Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)S(=O)(=O)c1cccnc1 ZINC000586929133 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CN(C)S(=O)(=O)c4cccnc4)[nH]c3cc21 ZINC000586929142 KI Annotated Anodyne CN(Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000586929378 KI Annotated Mild CN(Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000586929641 KI Annotated Anodyne NS(=O)(=O)c1ccc(CCc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1 ZINC000586929749 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCc4ccc(S(N)(=O)=O)cc4)[nH]c3cc21 ZINC000586929770 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)N(CC)CC)ccc3N3CCCCC3)[nH]c2c1 ZINC000586929775 KI Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000586929918 KI Annotated Bother CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 ZINC000586929971 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)c1 ZINC000586930106 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1cccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000586930130 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(I)cnc3[nH]2)c1 ZINC000586930194 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)o1 ZINC000586930207 KI Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4ccc(S(=O)(=O)N(C)C)o4)nc3cc21 ZINC000586930366 KI Annotated Anodyne Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(I)cnc4[nH]3)c2)cc1 ZINC000586930463 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)c1 ZINC000586930525 KI Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000586930603 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c1 ZINC000586930663 KI Annotated Bother CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1 ZINC000586931052 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 ZINC000586931053 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)c1 ZINC000586931220 KI Annotated Anodyne Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)cc1 ZINC000586931564 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(COc5ccc(S(=O)(=O)N(C)C)cc5)[nH]c4c3)o2)cc1 ZINC000586931639 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc4nc(C)ccc4c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931695 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(F)cc(C(=O)O)c3[nH]2)c(C)c1 ZINC000586931699 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)ccc(C)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931702 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(Cl)ccnc3[nH]2)c(C)c1 ZINC000586931717 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Cl)c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931719 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C)c(C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931722 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc4c(c3[nH]2)CCCC4)NC(=O)OC(C)(C)C)cc1 ZINC000586931723 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Br)cc(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931729 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(Cl)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931740 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C)nc3[nH]2)c(C)c1 ZINC000586931742 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)NC(=O)OC(C)(C)C)cc1 ZINC000586931745 KI Annotated Clean Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Br)c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931759 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Cl)c(Cl)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931760 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc4ncccc4c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931764 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(OCCN(C)C)cc3[nH]2)c(C)c1 ZINC000586931767 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586931773 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(Cl)cnc3[nH]2)c(C)c1 ZINC000586931775 KI Annotated Anodyne C=CCc1cccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586931776 KI Annotated Mild Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C#N)cc3[nH]2)c(C)c1 ZINC000586931778 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C(C)(C)C)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931785 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C#N)cc(Br)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931792 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(F)c(Br)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931803 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(F)cc3[nH]2)c(C)c1 ZINC000586931807 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931823 KI Annotated Bother Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(Br)ncc3[nH]2)c(C)c1 ZINC000586931827 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(Br)nc3[nH]2)c(C)c1 ZINC000586931908 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(Cl)nc3[nH]2)c(C)c1 ZINC000586931919 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4cn[nH]c4cc3[nH]2)c(C)c1 ZINC000586931920 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccnc(Br)c3[nH]2)c(C)c1 ZINC000586931931 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(C#N)c3[nH]2)c(C)c1 ZINC000586931937 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(OC(C)C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931938 KI Annotated Anodyne COc1cc(OC)c2[nH]c([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)nc2c1 ZINC000586931958 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(O)cc3[nH]2)c(C)c1 ZINC000586931963 KI Annotated Anodyne CC1=C(c2ccc3nc([C@H](CCCNC(=N)NS(=O)(=O)c4c(C)cc(C)cc4C)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 ZINC000586931966 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(Br)c(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931970 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCO4)c(C)c1 ZINC000586931977 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C(F)(F)F)ncc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931980 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C(F)(F)F)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931981 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(C#N)c(C#N)cc3[nH]2)c(C)c1 ZINC000586931983 KI Annotated Mild Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c(C)c1 ZINC000586931991 KI Annotated Bother Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc([C@H](N)N=O)cc3[nH]2)c(C)c1 ZINC000586931995 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c(C)c1 ZINC000586931997 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(OC(F)(F)F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931998 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccccc3[nH]2)c(C)c1 ZINC000586932020 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C)c(C)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932031 KI Annotated Anodyne COC(=O)c1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2c1OC ZINC000586932035 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)NC(=O)OC(C)(C)C)cc1 ZINC000586932050 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc([N+](=O)[O-])c3[nH]2)c(C)c1 ZINC000586932063 KI Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932065 KI Annotated Bother CCc1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586932079 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Cl)cnc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932087 KI Annotated Anodyne COC(=O)c1cc2[nH]c([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)nc2cc1OC ZINC000586932092 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Cl)c(Br)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932095 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 ZINC000586932294 KI Annotated Anodyne COc1cc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2cc1F ZINC000586932302 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)c(Br)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932304 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C#N)cc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932306 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Br)cnc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932313 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932314 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)c(F)c(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932317 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Cl)cc(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932318 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCCO4)c(C)c1 ZINC000586932320 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(Br)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932322 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cncc(Cl)c3[nH]2)c(C)c1 ZINC000586932326 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(C)ccnc3[nH]2)c(C)c1 ZINC000586932327 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(C(=O)O)c3[nH]2)c(C)c1 ZINC000586932339 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)nc2c1 ZINC000586932340 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCCCO4)c(C)c1 ZINC000586932343 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(I)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932347 KI Annotated Anodyne COc1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586932351 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(I)cnc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932360 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(I)cnc3[nH]2)c(C)c1 ZINC000586932361 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c(C)c1 ZINC000586932373 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(C)c1 ZINC000586932382 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(=O)O)cc3[nH]2)c(C)c1 ZINC000586932394 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C)cc(C)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932403 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(Cl)nc(C#N)c3[nH]2)c(C)c1 ZINC000586932407 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C)cc(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932410 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c(C)c1 ZINC000586932413 KI Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Cl)c(Cl)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932433 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Cl)nc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932434 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cncc(Br)c3[nH]2)c(C)c1 ZINC000586932435 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(C(=O)O)c(F)cc3[nH]2)c(C)c1 ZINC000586932436 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932453 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(I)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932456 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)cc(Br)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932466 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(O)c3[nH]2)c(C)c1 ZINC000586932473 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586932634 KI Annotated Anodyne COc1cc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2cc1OC ZINC000586932641 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cncc(C)c3[nH]2)c(C)c1 ZINC000586932655 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(Br)c(O)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932664 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932694 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932706 KI Annotated Mild Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)c(C)c1 ZINC000586932722 KI Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932751 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c(C)c1 ZINC000586932757 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(Br)cnc3[nH]2)c(C)c1 ZINC000586932763 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(F)c3[nH]2)c(C)c1 ZINC000586932765 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586932766 KI Annotated Anodyne COc1cccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586932771 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccnc(Cl)c3[nH]2)c(C)c1 ZINC000586932781 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(Br)ccnc3[nH]2)c(C)c1 ZINC000586932783 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(F)c(C)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932788 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(C)c1 ZINC000586932790 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c(C)c1 ZINC000586932797 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586932798 KI Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)nc2c1 ZINC000586932813 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(Br)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932815 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cnnc(O)c3[nH]2)cc1 ZINC000586932916 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 ZINC000586932942 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C)c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932987 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(C)nccc3[nH]2)c(C)c1 ZINC000586932988 KI Annotated Anodyne COC(=O)c1cccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586933005 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(C)nc(C)cc3[nH]2)c(C)c1 ZINC000586933007 KI Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586933014 KI Annotated Anodyne COc1cc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2cc1Cl ZINC000586933019 KI Annotated Anodyne COC(=O)c1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586933037 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Br)c(C)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933049 KI Annotated Anodyne CSc1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586933057 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933072 KI Annotated Bother Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(C)cnc3[nH]2)c(C)c1 ZINC000586933083 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(C)c1 ZINC000586933111 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933146 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586933163 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cnc4ccccc4c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933183 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933207 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(Cl)ncc3[nH]2)c(C)c1 ZINC000586933208 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H](CCCNC(=N)NS(=O)(=O)c4ccc(C)cc4)NC(=O)OC(C)(C)C)[nH]c3c2)cc1 ZINC000586933363 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000586933412 KI Annotated Anodyne CCCCS(=O)(=O)N[C@@H](c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1)C(C)C ZINC000586933450 KI Annotated Anodyne CCCCS(=O)(=O)N[C@H](c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1)C(C)C ZINC000586933451 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 ZINC000586933547 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ncc[nH]c-3n2)cc1 ZINC000586933581 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ccc(C(=O)NN)cc3[nH]2)cc1 ZINC000586933634 KI Annotated Reactive Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 ZINC000586933732 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c(N)ncnc3[nH]2)cc1 ZINC000586933738 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c(O)ncnc3[nH]2)cc1 ZINC000586933920 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)cc(Cl)c4[nH]3)cccc12 ZINC000586934015 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)cc(Cl)c4[nH]3)cccc12 ZINC000586934018 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)cccc12 ZINC000586934027 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)cccc12 ZINC000586934029 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586934051 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586934052 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586934074 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586934077 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc([C@@H](CC(N)=O)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)o2)cc1 ZINC000586934088 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc([C@H](CC(N)=O)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)o2)cc1 ZINC000586934092 KI Annotated Anodyne Cc1c(Br)cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C ZINC000586934208 KI Annotated Anodyne Cc1c(Br)cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C ZINC000586934209 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)cc(Br)c4[nH]3)cccc12 ZINC000586934224 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)cc(Br)c4[nH]3)cccc12 ZINC000586934225 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)cc(Cl)c4[nH]3)cccc12 ZINC000586934268 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)cc(Cl)c4[nH]3)cccc12 ZINC000586934269 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cc(Cl)c4[nH]3)cccc12 ZINC000586934356 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cc(Cl)c4[nH]3)cccc12 ZINC000586934357 KI Annotated Anodyne CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](CCCNC(=N)N)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586934414 KI Annotated Anodyne CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586934415 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c5ccc(Cl)cc5)[nH]c4c3)o2)cc1 ZINC000586934458 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c5ccc(Cl)cc5)[nH]c4c3)o2)cc1 ZINC000586934459 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 ZINC000586934473 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 ZINC000586934476 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cccc12 ZINC000586934478 KI Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cccc12 ZINC000586934480 KI Annotated Clean CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586934636 KI Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586934639 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 ZINC000586934666 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 ZINC000586934668 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586934758 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586934759 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586934760 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586934761 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000586934789 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000586934790 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1 ZINC000586934814 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1 ZINC000586934817 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 ZINC000586934841 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 ZINC000586934843 KI Annotated Anodyne CCCCCCCCOc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1Br ZINC000586934989 KI Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)cccc12 ZINC000586935009 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)cccc12 ZINC000586935016 KI Annotated Anodyne CC(C)COc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586935024 KI Annotated Anodyne CC(C)COc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586935026 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Br)ccc(Br)c4[nH]3)cccc12 ZINC000586935189 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000586935201 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000586935205 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Br)ccc(Br)c4[nH]3)cccc12 ZINC000586935207 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)cccc12 ZINC000586935260 KI Annotated Anodyne CC(C)COc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br ZINC000586935264 KI Annotated Anodyne CC(C)COc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br ZINC000586935267 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)cccc12 ZINC000586935271 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(OCc5ccccc5)cc4[nH]3)cccc12 ZINC000586935312 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(OCc5ccccc5)cc4[nH]3)cccc12 ZINC000586935314 KI Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586935404 KI Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586935411 KI Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586935430 KI Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586935432 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)cccc12 ZINC000586935538 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)cccc12 ZINC000586935540 KI Annotated Anodyne Cc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl ZINC000586935666 KI Annotated Anodyne Cc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl ZINC000586935671 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)cccc12 ZINC000586935702 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)cccc12 ZINC000586935705 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)c(Cl)cc4[nH]3)cccc12 ZINC000586935710 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)c(Cl)cc4[nH]3)cccc12 ZINC000586935712 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(OCc5ccccc5)c4[nH]3)cccc12 ZINC000586935749 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(OCc5ccccc5)c4[nH]3)cccc12 ZINC000586935752 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 ZINC000586935818 KI Annotated Clean CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 ZINC000586935819 KI Annotated Clean CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 ZINC000586935824 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 ZINC000586935825 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 ZINC000586935866 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 ZINC000586935868 KI Annotated Anodyne COC(=O)c1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c(F)c1Nc1ccccc1 ZINC000586936025 KI Annotated Anodyne COC(=O)c1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c(F)c1Nc1ccccc1 ZINC000586936027 KI Annotated Anodyne Cc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586936030 KI Annotated Anodyne Cc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586936035 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936050 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936051 KI Annotated Anodyne CCCOc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586936092 KI Annotated Anodyne CCCOc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586936094 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)cc(Br)c4[nH]3)cccc12 ZINC000586936101 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)cc(Br)c4[nH]3)cccc12 ZINC000586936104 KI Annotated Anodyne Cc1c(Cl)ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586936171 KI Annotated Anodyne Cc1c(Cl)ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586936174 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936180 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936182 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)c(Br)cc4[nH]3)cccc12 ZINC000586936269 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)c(Br)cc4[nH]3)cccc12 ZINC000586936272 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1 ZINC000586936276 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1 ZINC000586936278 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)cc1 ZINC000586936303 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)cc1 ZINC000586936310 KI Annotated Anodyne Cc1c(Br)cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1C ZINC000586936358 KI Annotated Anodyne Cc1c(Br)cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1C ZINC000586936360 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc(C(C)(C)C)c4[nH]3)cccc12 ZINC000586936393 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccc(C(C)(C)C)c4[nH]3)cccc12 ZINC000586936397 KI Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000586936409 KI Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000586936412 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(C(C)(C)C)cc4[nH]3)cccc12 ZINC000586936437 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(C(C)(C)C)cc4[nH]3)cccc12 ZINC000586936439 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 ZINC000586936459 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 ZINC000586936460 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](CCSC)NS(=O)(=O)c3ccccc3)nc2c1 ZINC000586936474 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CCSC)NS(=O)(=O)c3ccccc3)nc2c1 ZINC000586936475 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)c(F)c(F)c4[nH]3)cccc12 ZINC000586936515 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)c(F)c(F)c4[nH]3)cccc12 ZINC000586936525 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)[C@@H](C)O)cc1 ZINC000586936608 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)[C@@H](C)O)cc1 ZINC000586936619 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)[C@H](C)O)cc1 ZINC000586936621 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)[C@H](C)O)cc1 ZINC000586936622 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936713 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936718 KI Annotated Anodyne Cc1cc(Cl)cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586936745 KI Annotated Anodyne Cc1cc(Cl)cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586936748 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)[C@@H](C)O)cc1 ZINC000586936775 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586936782 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)[C@@H](C)O)cc1 ZINC000586936783 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)[C@H](C)O)cc1 ZINC000586936786 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](CCCNC(=N)N)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586936788 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)[C@H](C)O)cc1 ZINC000586936790 KI Annotated Anodyne CC(C)Oc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br ZINC000586936951 KI Annotated Anodyne CC(C)Oc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br ZINC000586936953 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)cccc12 ZINC000586937118 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)cccc12 ZINC000586937128 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)cccc12 ZINC000586937129 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)cccc12 ZINC000586937130 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)cc4[nH]3)cccc12 ZINC000586937220 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)cc4[nH]3)cccc12 ZINC000586937226 KI Annotated Anodyne Cc1cc(Br)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586937290 KI Annotated Anodyne Cc1cc(Br)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586937292 KI Annotated Anodyne Cc1c(Br)cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C ZINC000586937293 KI Annotated Anodyne Cc1c(Br)cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C ZINC000586937303 KI Annotated Anodyne Cc1cc(Br)cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586937333 KI Annotated Anodyne Cc1cc(Br)cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586937336 KI Annotated Anodyne CC(C)Oc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586937337 KI Annotated Anodyne CC(C)Oc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586937340 KI Annotated Anodyne CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)c1 ZINC000586937346 KI Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1 ZINC000586937394 KI Annotated Reactive CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c5cccnc5c5ncccc5c4[nH]3)cccc12 ZINC000586937444 KI Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c5cccnc5c5ncccc5c4[nH]3)cccc12 ZINC000586937450 KI Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1 ZINC000586937674 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1 ZINC000586937675 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 ZINC000586937676 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 ZINC000586937678 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(SC(F)(F)F)cc4[nH]3)cccc12 ZINC000586937721 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(SC(F)(F)F)cc4[nH]3)cccc12 ZINC000586937728 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1 ZINC000586937743 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1 ZINC000586937749 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)cccc12 ZINC000586937839 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)cccc12 ZINC000586937841 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cccc12 ZINC000586937868 KI Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cccc12 ZINC000586937869 KI Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Oc5ccccc5)cc4[nH]3)cccc12 ZINC000586937874 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Oc5ccccc5)cc4[nH]3)cccc12 ZINC000586937875 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cccc12 ZINC000586937880 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cccc12 ZINC000586937881 KI Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000586937937 KI Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000586937943 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 ZINC000586937945 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 ZINC000586937951 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000586938085 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000586938087 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](NS(=O)(=O)c4ccc(Cl)cc4)C(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586938237 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](NS(=O)(=O)c4ccc(Cl)cc4)C(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586938242 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000586938508 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000586938509 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000586938516 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000586938517 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 ZINC000586938588 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 ZINC000586938592 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586938763 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586938765 KI Annotated Anodyne Cc1c(Br)ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586938802 KI Annotated Anodyne Cc1c(Br)ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586938805 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)cccc12 ZINC000586938831 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)cccc12 ZINC000586938834 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586938847 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586938850 KI Annotated Anodyne CCCOc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br ZINC000586938917 KI Annotated Anodyne CCCOc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br ZINC000586938919 KI Annotated Anodyne COC(=O)c1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586939087 KI Annotated Anodyne COC(=O)c1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586939092 KI Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 ZINC000586939147 KI Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 ZINC000586939148 KI Annotated Anodyne CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000586939447 KI Annotated Anodyne CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000586939448 KI Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586939749 KI Annotated Bother COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586939752 KI Annotated Bother COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@H](C)O)cc1 ZINC000586939753 KI Annotated Bother COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@H](C)O)cc1 ZINC000586939754 KI Annotated Bother CCCCCOc1cc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2cc1Br ZINC000586940073 KI Annotated Anodyne CCCCCOc1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2cc1Br ZINC000586940074 KI Annotated Anodyne CCCCCOc1cc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2cc1Br ZINC000586940075 KI Annotated Anodyne CCCCCOc1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2cc1Br ZINC000586940076 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 ZINC000586940121 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Br)ccc(Br)c3[nH]2)cc1 ZINC000586940312 KI Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1[N+](=O)[O-] ZINC000586940601 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1[N+](=O)[O-] ZINC000586940617 KI Annotated Bother CCCOc1cc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2cc1Br ZINC000586940620 KI Annotated Bother N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1 ZINC000586940621 KI Annotated Reactive CSc1ccc(S(=O)(=O)NCc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586940704 KI Annotated Bother Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 ZINC000586940708 KI Annotated Anodyne Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 ZINC000586940709 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CNS(=O)(=O)c5ccc(SC)c([N+](=O)[O-])c5)[nH]c4c3)o2)cc1 ZINC000586940795 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586940987 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1[N+](=O)[O-] ZINC000586941015 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3c(Br)ccc(Br)c3[nH]2)cc1[N+](=O)[O-] ZINC000586941175 KI Annotated Bother O=C(O)c1cc2[nH]c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000586941240 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941278 KI Annotated Bother COC(=O)c1ccc(Oc2ccc3nc(CNS(=O)(=O)c4ccc(SC)c([N+](=O)[O-])c4)[nH]c3c2)cc1 ZINC000586941368 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941405 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1[N+](=O)[O-] ZINC000586941508 KI Annotated Bother CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc(CNS(=O)(=O)NC)[nH]c21 ZINC000586941563 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CNS(=O)(=O)NC)[nH]c3cc21 ZINC000586941576 KI Annotated Clean O=S(=O)(NCc1nc2c(Br)ccc(Br)c2[nH]1)c1ccc(Br)s1 ZINC000586941581 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)NCc3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)cccc12 ZINC000586941585 KI Annotated Anodyne O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 ZINC000586941619 KI Annotated Anodyne CC(C)CCOc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Br ZINC000586941629 KI Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1[N+](=O)[O-] ZINC000586941697 KI Annotated Bother COC(=O)c1cc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586941871 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941901 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941957 KI Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)c(Br)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941997 KI Annotated Bother O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 ZINC000586942037 KI Annotated Anodyne Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 ZINC000586942042 KI Annotated Anodyne Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 ZINC000586942044 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 ZINC000586942079 KI Annotated Anodyne N#Cc1cc(Cl)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 ZINC000586942121 KI Annotated Mild CCCCCOc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Br ZINC000586942133 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CNS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3cc21 ZINC000586942199 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 ZINC000586942205 KI Annotated Anodyne O=S(=O)(NCCc1nc2c(Br)cnc(Cl)c2[nH]1)c1cc(Br)ccc1Br ZINC000586942220 KI Annotated Anodyne O=S(=O)(NCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586942222 KI Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586942259 KI Annotated Bother O=S(=O)(NCCc1nc2c(Cl)c(Br)cnc2[nH]1)c1cc(Br)ccc1Br ZINC000586942291 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CNS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586942303 KI Annotated Anodyne O=S(=O)(NCCc1nc2ccc(I)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586942371 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)cc1 ZINC000586942403 KI Annotated Anodyne O=S(=O)(NCCc1nc2ccc(Br)c(O)c2[nH]1)c1cc(Br)ccc1Br ZINC000586942412 KI Annotated Anodyne O=S(=O)(NCCc1nc2c(Cl)c(Cl)cnc2[nH]1)c1cc(Br)ccc1Br ZINC000586942414 KI Annotated Anodyne O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 ZINC000586942503 KI Annotated Anodyne O=S(=O)(NCCc1nc2cnc3ccccc3c2[nH]1)c1cc(Br)ccc1Br ZINC000586942636 KI Annotated Anodyne Cc1c(Br)cnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12 ZINC000586942668 KI Annotated Anodyne O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 ZINC000586942672 KI Annotated Anodyne Nc1ccc(-c2ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3c2)cc1N ZINC000586942731 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586942735 KI Annotated Anodyne O=S(=O)(NCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1cc(Br)ccc1Br ZINC000586942745 KI Annotated Anodyne O=S(=O)(NCCc1nc2cc(Cl)nc(Cl)c2[nH]1)c1cc(Br)ccc1Br ZINC000586942746 KI Annotated Anodyne COc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1Cl ZINC000586942768 KI Annotated Anodyne O=S(=O)(NCCc1nc2cc(Cl)cc(F)c2[nH]1)c1cc(Br)ccc1Br ZINC000586942776 KI Annotated Anodyne O=[N+]([O-])c1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1Cl ZINC000586942788 KI Annotated Bother O=S(=O)(NCCc1nc2cc(F)c(F)c(F)c2[nH]1)c1cc(Br)ccc1Br ZINC000586942814 KI Annotated Anodyne CC(C)CCOc1cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2cc1Br ZINC000586942915 KI Annotated Anodyne CCCOc1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1Br ZINC000586942954 KI Annotated Anodyne CC(C)Oc1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1Br ZINC000586943006 KI Annotated Anodyne O=C(O)c1cc(Br)cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943028 KI Annotated Anodyne O=S(=O)(NCCc1nc2ccc3c(c2[nH]1)CCCC3)c1cc(Br)ccc1Br ZINC000586943032 KI Annotated Anodyne N#Cc1cc(Br)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 ZINC000586943036 KI Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586943058 KI Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c21 ZINC000586943079 KI Annotated Clean O=S(=O)(NCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1cc(Br)ccc1Br ZINC000586943104 KI Annotated Anodyne CSc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943106 KI Annotated Anodyne O=S(=O)(NCCc1nc2c(Cl)cnc(Cl)c2[nH]1)c1cc(Br)ccc1Br ZINC000586943156 KI Annotated Anodyne O=[N+]([O-])c1c(Br)ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943169 KI Annotated Bother O=S(=O)(NCCc1nc2cccc(I)c2[nH]1)c1cc(Br)ccc1Br ZINC000586943172 KI Annotated Anodyne N#Cc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1C(F)(F)F ZINC000586943175 KI Annotated Mild O=S(=O)(NCCc1nc2c(I)cnc(Cl)c2[nH]1)c1c(Cl)cccc1Cl ZINC000586943185 KI Annotated Anodyne O=C(O)c1cc2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000586943215 KI Annotated Bother O=S(=O)(NCCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1)c1ccc(Cl)nc1 ZINC000586943217 KI Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c21 ZINC000586943235 KI Annotated Clean COc1ccc(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1 ZINC000586943255 KI Annotated Anodyne O=S(=O)(NCc1nc2cc(Br)c(Br)cc2[nH]1)c1ccc(Br)s1 ZINC000586943300 KI Annotated Anodyne O=S(=O)(NCCc1nc2cccc(Br)c2[nH]1)c1cc(Br)ccc1Br ZINC000586943313 KI Annotated Anodyne O=S(=O)(NCCc1nc2ccc3ncccc3c2[nH]1)c1cc(Br)ccc1Br ZINC000586943326 KI Annotated Anodyne O=S(=O)(NCCc1nc2ccc(Br)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586943330 KI Annotated Anodyne O=S(=O)(NCCc1nc2c(Br)cnc(Br)c2[nH]1)c1c(Cl)cccc1Cl ZINC000586943341 KI Annotated Anodyne O=S(=O)(NCCc1nc2cc(Cl)c(Cl)nc2[nH]1)c1cc(Br)ccc1Br ZINC000586943351 KI Annotated Anodyne Cc1nc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2cc1Br ZINC000586943353 KI Annotated Anodyne O=S(=O)(NCCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1cc(Br)ccc1Br ZINC000586943358 KI Annotated Anodyne O=[N+]([O-])c1cc(Br)cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943361 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943364 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3c2)cc1 ZINC000586943399 KI Annotated Anodyne O=S(=O)(NCCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1cc(Br)ccc1Br ZINC000586943419 KI Annotated Anodyne O=S(=O)(NCCc1nc2cc(Cl)c(F)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586943422 KI Annotated Anodyne CC(C)Oc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943432 KI Annotated Anodyne O=S(=O)(NCCc1nc2c(I)cnc(Cl)c2[nH]1)c1cc(Br)ccc1Br ZINC000586943436 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc1-2 ZINC000586943438 KI Annotated Anodyne Cc1ccc2c(ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c32)n1 ZINC000586943461 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1 ZINC000586943478 KI Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 ZINC000586943515 KI Annotated Anodyne CC(C)(C)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2n1 ZINC000586943517 KI Annotated Anodyne Cc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1Br ZINC000586943528 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc2c1 ZINC000586943539 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1 ZINC000586943550 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 ZINC000586943557 KI Annotated Anodyne Cc1c(Br)ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 ZINC000586943718 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)c(F)cc3[nH]2)c1 ZINC000586943719 KI Annotated Anodyne Cc1cc(Br)cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 ZINC000586943720 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 ZINC000586943731 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 ZINC000586943737 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 ZINC000586943796 KI Annotated Anodyne O=C(c1ccccc1)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 ZINC000586943839 KI Annotated Anodyne Nc1ccc(-c2ccc3nc(-c4cc(S(=O)(=O)NCCCN5CCCC5=O)ccc4Cl)[nH]c3c2)cc1N ZINC000586943861 KI Annotated Anodyne Nc1ncc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc2n1 ZINC000586943958 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 ZINC000586944054 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(Br)c(F)c3[nH]2)c1 ZINC000586944094 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1 ZINC000586944101 KI Annotated Bother O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 ZINC000586944102 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(F)cc(Br)c3[nH]2)c1 ZINC000586944132 KI Annotated Anodyne N#Cc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1C(F)(F)F ZINC000586944296 KI Annotated Mild Cc1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1 ZINC000586944361 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 ZINC000586944366 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1 ZINC000586944384 KI Annotated Anodyne CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(Cl)nc(C(F)(F)F)c4[nH]3)cc2)cc1 ZINC000586944385 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)cc(F)c3[nH]2)c1 ZINC000586944429 KI Annotated Anodyne O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 ZINC000586944432 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc1-2 ZINC000586944439 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 ZINC000586944601 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 ZINC000586944624 KI Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(F)c(Br)c3[nH]2)c1 ZINC000586944661 KI Annotated Anodyne O=S(=O)(NCc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1)c1ccc(Oc2ccccc2Cl)cc1 ZINC000586944857 KI Annotated Anodyne Nc1nc(O)c2nc(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)[nH]c2n1 ZINC000586944915 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000586944965 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000586944967 KI Annotated Anodyne CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Br)ncc(F)c4[nH]3)cc2)cc1 ZINC000586945107 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4sccc4S(=O)(=O)NCc4ccco4)[nH]c3c2)cc1 ZINC000586945174 KI Annotated Anodyne O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586945378 KI Annotated Anodyne Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000586945386 KI Annotated Bother O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cccc(I)c2[nH]1 ZINC000586945515 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)NCc3ccco3)nc2c1 ZINC000586945606 KI Annotated Anodyne O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586945648 KI Annotated Anodyne O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586945826 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)cc1 ZINC000586945902 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)cc1 ZINC000586945904 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000586946038 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 ZINC000586946042 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000586946046 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 ZINC000586946063 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 ZINC000586946065 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)cc1 ZINC000586946145 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)cc1 ZINC000586946147 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2c1 ZINC000586946208 KI Annotated Anodyne CC(C)COc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2cc1Br ZINC000586946220 KI Annotated Anodyne CC(C)COc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1Br ZINC000586946225 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3sccc3S(=O)(=O)NCc3ccco3)nc12 ZINC000586946384 KI Annotated Anodyne Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586946501 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5sccc5S(=O)(=O)NCc5ccco5)[nH]c4c3)cc2)CC1 ZINC000586946517 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)cc1 ZINC000586946781 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)cc1 ZINC000586946782 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)cc1 ZINC000586946784 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)cc1 ZINC000586946785 KI Annotated Anodyne O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(I)cc2[nH]1 ZINC000586946838 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)cc1 ZINC000586946844 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)cc1 ZINC000586946845 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)cc1 ZINC000586946867 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)cc1 ZINC000586946868 KI Annotated Anodyne CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 ZINC000586947319 KI Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)cc1 ZINC000586947371 KI Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)cc1 ZINC000586947373 KI Annotated Anodyne COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1Cl ZINC000586947920 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 ZINC000586948016 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)cc1 ZINC000586948322 KI Annotated Anodyne COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1Cl ZINC000586948428 KI Annotated Anodyne Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000586948449 KI Annotated Bother CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 ZINC000586948526 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1 ZINC000586948527 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 ZINC000586948540 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1 ZINC000586948550 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 ZINC000586948779 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 ZINC000586948797 KI Annotated Mild CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 ZINC000586948812 KI Annotated Mild COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)ccc1Cl ZINC000586948888 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(OC)c(OC)cc3[nH]2)cc1 ZINC000586948913 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1 ZINC000586948990 KI Annotated Anodyne Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000586949181 KI Annotated Bother CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1 ZINC000586949237 KI Annotated Anodyne COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)ccc1Cl ZINC000586949247 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1 ZINC000586949297 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 ZINC000586949364 KI Annotated Bother CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc1 ZINC000586949394 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1 ZINC000586949423 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4ccccc4NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)[nH]c3c2)NNC(=O)C1 ZINC000586949526 KI Annotated Bother COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)ccc1Cl ZINC000586949538 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c2c1 ZINC000586949557 KI Annotated Bother CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 ZINC000586949655 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(OC)cc(OC)c3[nH]2)cc1 ZINC000586949659 KI Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1 ZINC000586949787 KI Annotated Bother N#Cc1cc(Br)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1 ZINC000586949831 KI Annotated Mild CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586949835 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)c(O)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586949855 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2c(F)cnc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586949877 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2cccc(I)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586949923 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccccc4NS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586949932 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1 ZINC000586950004 KI Annotated Anodyne O=[N+]([O-])c1c(Br)ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 ZINC000586950027 KI Annotated Bother O=S(=O)(Nc1ccccc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586950060 KI Annotated Anodyne O=C(O)c1cc(Br)cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 ZINC000586950110 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc2c(c1)OCCO2 ZINC000586950301 KI Annotated Anodyne O=S(=O)(Cc1nc2c(I)cnc(Cl)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 ZINC000586950357 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5nc(Br)c[nH]c-5n4)c3c2)cc1 ZINC000586950374 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)Nc4ccc(N5CCCCC5)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586950375 KI Annotated Anodyne Cc1c(Br)cnc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 ZINC000586950403 KI Annotated Anodyne Cc1nc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2cc1Br ZINC000586950452 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2c1 ZINC000586950470 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2c(I)cnc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586950536 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2ccc(I)cc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586950559 KI Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 ZINC000586950714 KI Annotated Anodyne CC(C)S(=O)(=O)Nc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000586950805 KI Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cccc(I)c3[nH]2)c1 ZINC000586950850 KI Annotated Anodyne O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 ZINC000586950905 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc1-2 ZINC000586950933 KI Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1 ZINC000586951128 KI Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(I)cc3[nH]2)c1 ZINC000586951140 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc1-2 ZINC000586951173 KI Annotated Anodyne O=S(=O)(Cc1nc2c(Br)cnc(Br)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 ZINC000586951179 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(S(=O)(=O)NC5CC5)ccc4Br)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586951222 KI Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c21 ZINC000586951336 KI Annotated Clean O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 ZINC000586951398 KI Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c21 ZINC000586951415 KI Annotated Clean Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586951434 KI Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 ZINC000586951443 KI Annotated Anodyne O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 ZINC000586951501 KI Annotated Bother COC(=O)c1cc(Br)c2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2c1 ZINC000586951586 KI Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 ZINC000586951653 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(S(=O)(=O)NC6CC6)ccc5Br)[nH]c4c3)cc2)CC1 ZINC000586951661 KI Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 ZINC000586951726 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 ZINC000586951727 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2c1 ZINC000586951733 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(Br)c(O)c4[nH]3)c2)cc1 ZINC000586951816 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(Br)c(O)c4[nH]3)c2)cc1 ZINC000586951817 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C)c(C)cc4[nH]3)c2)cc1 ZINC000586951833 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C)c(C)cc4[nH]3)c2)cc1 ZINC000586951834 KI Annotated Anodyne CCOC(=O)c1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586951837 KI Annotated Anodyne CCOC(=O)c1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586951838 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(C(=O)OC)c5[nH]4)c3c2)cc1 ZINC000586951839 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(Br)cc(C(=O)O)c4[nH]3)c2)cc1 ZINC000586951842 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(Br)cc(C(=O)O)c4[nH]3)c2)cc1 ZINC000586951843 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(S)nc(S)nc5[nH]4)c3c2)cc1 ZINC000586951845 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)cc4[nH]3)c2)cc1 ZINC000586951848 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)cc4[nH]3)c2)cc1 ZINC000586951849 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(Br)c(C)nc4[nH]3)c2)cc1 ZINC000586951851 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(Br)c(C)nc4[nH]3)c2)cc1 ZINC000586951852 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc6c(cc5[nH]4)OCCO6)c3c2)cc1 ZINC000586951877 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(I)cc4[nH]3)c2)cc1 ZINC000586951885 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(I)cc4[nH]3)c2)cc1 ZINC000586951887 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc2c1 ZINC000586951899 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)cc1 ZINC000586951900 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)cc1 ZINC000586951904 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C(F)(F)F)cnc4[nH]3)c2)cc1 ZINC000586951918 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C(F)(F)F)cnc4[nH]3)c2)cc1 ZINC000586952000 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 ZINC000586952026 KI Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(F)cnc(Br)c4[nH]3)c2)cc1 ZINC000586952040 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(F)cnc(Br)c4[nH]3)c2)cc1 ZINC000586952041 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000586952046 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000586952047 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1 ZINC000586952073 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc2c1 ZINC000586952084 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc2c1 ZINC000586952086 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(I)c4[nH]3)c2)cc1 ZINC000586952091 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(I)c4[nH]3)c2)cc1 ZINC000586952093 KI Annotated Anodyne CC1CCC(NS(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CC1 ZINC000586952115 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000586952116 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cnc(C(F)(F)F)[nH]c-5n4)c3c2)cc1 ZINC000586952123 KI Annotated Anodyne O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586952125 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C(=O)OC)c(OC)c5[nH]4)c3c2)cc1 ZINC000586952170 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1 ZINC000586952176 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 ZINC000586952185 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(Br)ccnc4[nH]3)c2)cc1 ZINC000586952201 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1 ZINC000586952213 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1 ZINC000586952216 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 ZINC000586952238 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc12 ZINC000586952301 KI Annotated Anodyne COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(OCCN(C)C)ccc5[nH]4)[nH]c23)cc1 ZINC000586952334 KI Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952372 KI Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952380 KI Annotated Bother Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 ZINC000586952404 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(Br)ccnc4[nH]3)c2)cc1 ZINC000586952455 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C(=O)N(C)C)cc5[nH]4)c3c2)cc1 ZINC000586952497 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586952520 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(F)c(C)c4[nH]3)c2)cc1 ZINC000586952529 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(F)c(C)c4[nH]3)c2)cc1 ZINC000586952536 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Br)cc(C)c3[nH]2)cc1 ZINC000586952552 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(C)ccc(C)c4[nH]3)c2)cc1 ZINC000586952562 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(C)ccc(C)c4[nH]3)c2)cc1 ZINC000586952564 KI Annotated Anodyne CCc1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586952574 KI Annotated Anodyne CCc1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586952575 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(F)c(F)c4[nH]3)c2)cc1 ZINC000586952578 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 ZINC000586952579 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(F)c(F)c4[nH]3)c2)cc1 ZINC000586952580 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(OC)c(F)cc4[nH]3)c2)cc1 ZINC000586952615 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(OC)c(F)cc4[nH]3)c2)cc1 ZINC000586952617 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(F)cnc(Cl)c4[nH]3)c2)cc1 ZINC000586952651 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(F)cnc(Cl)c4[nH]3)c2)cc1 ZINC000586952652 KI Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(S)nc(S)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952686 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 ZINC000586952793 KI Annotated Mild Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586952815 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c4ccc(C)cc4)[nH]c3c2)cc1 ZINC000586952866 KI Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952880 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Br)c(C)c3[nH]2)cc1 ZINC000586952916 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(F)c(Br)c3[nH]2)cc1 ZINC000586952919 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(-n5cccn5)c(F)cc4[nH]3)c2)cc1 ZINC000586952935 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(-n5cccn5)c(F)cc4[nH]3)c2)cc1 ZINC000586952937 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C)c(C)c4[nH]3)c2)cc1 ZINC000586952940 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C)c(C)c4[nH]3)c2)cc1 ZINC000586952944 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c2)cc1 ZINC000586952950 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c2)cc1 ZINC000586952952 KI Annotated Bother Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 ZINC000586952969 KI Annotated Clean CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(C(=O)O)c5[nH]4)c3c2)cc1 ZINC000586953022 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)cc1 ZINC000586953042 KI Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)cc1 ZINC000586953045 KI Annotated Mild CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CC1 ZINC000586953185 KI Annotated Anodyne Nc1ccnc2[nH]c([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc12 ZINC000586953195 KI Annotated Anodyne O=C1COc2cc3[nH]c([C@H](CNC(=O)OCC4c5ccccc5-c5ccccc54)NS(=O)(=O)c4ccccc4)nc3cc2N1 ZINC000586953217 KI Annotated Anodyne COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(CN6CCOCC6)ccc5[nH]4)[nH]c23)cc1 ZINC000586953222 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 ZINC000586953237 KI Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586953238 KI Annotated Bother Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1 ZINC000586953246 KI Annotated Anodyne O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586953274 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C)c(Br)cc3[nH]2)cc1 ZINC000586953335 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1 ZINC000586953338 KI Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc12 ZINC000586953358 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 ZINC000586953407 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C#N)cc(Br)c4[nH]3)c2)cc1 ZINC000586953434 KI Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C#N)cc(Br)c4[nH]3)c2)cc1 ZINC000586953438 KI Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cncc(Br)c4[nH]3)c2)cc1 ZINC000586953466 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cncc(Br)c4[nH]3)c2)cc1 ZINC000586953467 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(Br)ncc4[nH]3)c2)cc1 ZINC000586953483 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(Br)ncc4[nH]3)c2)cc1 ZINC000586953484 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc6c(cc5[nH]4)OCC(=O)N6)c3c2)cc1 ZINC000586953496 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C)cc4[nH]3)c2)cc1 ZINC000586953515 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C)cc4[nH]3)c2)cc1 ZINC000586953516 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C6=C(C)CC(=O)NN6)cc5[nH]4)c3c2)cc1 ZINC000586953543 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(F)cc(Br)c3[nH]2)cc1 ZINC000586953566 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1 ZINC000586953604 KI Annotated Anodyne NC(=O)c1cccc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c12 ZINC000586953617 KI Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccnc(O)c2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586953668 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1 ZINC000586953686 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 ZINC000586953687 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Br)cc(F)c3[nH]2)cc1 ZINC000586953739 KI Annotated Anodyne COC(=O)c1ccc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c2n1 ZINC000586953779 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C)cc(Br)c3[nH]2)cc1 ZINC000586953783 KI Annotated Anodyne COC(=O)c1cc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c2cn1 ZINC000586953788 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Br)c(F)c3[nH]2)cc1 ZINC000586953799 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C)c(F)cc4[nH]3)c2)cc1 ZINC000586953852 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C)c(F)cc4[nH]3)c2)cc1 ZINC000586953853 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc([C@@H](N)N=O)cc5[nH]4)c3c2)cc1 ZINC000586953870 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc([C@H](N)N=O)cc5[nH]4)c3c2)cc1 ZINC000586953871 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)cc1 ZINC000586953884 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C)cc(F)c4[nH]3)c2)cc1 ZINC000586953909 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C)cc(F)c4[nH]3)c2)cc1 ZINC000586953910 KI Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc2c1 ZINC000586953918 KI Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc2c1 ZINC000586953919 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(Br)nc4[nH]3)c2)cc1 ZINC000586953938 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(Br)nc4[nH]3)c2)cc1 ZINC000586953939 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc6c(cc5[nH]4)OCO6)c3c2)cc1 ZINC000586953956 KI Annotated Anodyne COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C6=C(C)CC(=O)NN6)ccc5[nH]4)[nH]c23)cc1 ZINC000586953987 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(OC)c(C(=O)OC)cc5[nH]4)c3c2)cc1 ZINC000586954084 KI Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(CCO)cc5[nH]4)c3c2)cc1 ZINC000586954087 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(OC)c(C)cc4[nH]3)c2)cc1 ZINC000586954095 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(OC)c(C)cc4[nH]3)c2)cc1 ZINC000586954096 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(C)cnc(Cl)c4[nH]3)c2)cc1 ZINC000586954098 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(C)cnc(Cl)c4[nH]3)c2)cc1 ZINC000586954099 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5c(cc4[nH]3)OCCCO5)c2)cc1 ZINC000586954108 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5c(cc4[nH]3)OCCCO5)c2)cc1 ZINC000586954110 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccnc(Br)c4[nH]3)c2)cc1 ZINC000586954127 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccnc(Br)c4[nH]3)c2)cc1 ZINC000586954129 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C)cc(C)c4[nH]3)c2)cc1 ZINC000586954139 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C)cc(C)c4[nH]3)c2)cc1 ZINC000586954141 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(F)c(F)c(F)c4[nH]3)c2)cc1 ZINC000586954144 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(F)c(F)c(F)c4[nH]3)c2)cc1 ZINC000586954146 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c2)cc1 ZINC000586954149 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c2)cc1 ZINC000586954151 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(Br)cnc4[nH]3)c2)cc1 ZINC000586954277 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(Br)cnc4[nH]3)c2)cc1 ZINC000586954279 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C(C)=O)cc4[nH]3)c2)cc1 ZINC000586954289 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C(C)=O)cc4[nH]3)c2)cc1 ZINC000586954290 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(F)c(F)cc4[nH]3)c2)cc1 ZINC000586954295 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(F)c(F)cc4[nH]3)c2)cc1 ZINC000586954296 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(C)c(Br)cnc4[nH]3)c2)cc1 ZINC000586954319 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(C)c(Br)cnc4[nH]3)c2)cc1 ZINC000586954321 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(C)c4[nH]3)c2)cc1 ZINC000586954329 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(C)c4[nH]3)c2)cc1 ZINC000586954331 KI Annotated Anodyne CC1=C(c2ccc3nc(C4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)[nH]c3c2)NNC(=O)C1 ZINC000586954346 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C(F)(F)F)ncc4[nH]3)c2)cc1 ZINC000586954350 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C(F)(F)F)ncc4[nH]3)c2)cc1 ZINC000586954351 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(F)cc(F)c4[nH]3)c2)cc1 ZINC000586954385 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(F)cc(F)c4[nH]3)c2)cc1 ZINC000586954386 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC(c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)CC2)cc1 ZINC000586954557 KI Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CC2)CC1 ZINC000586954877 KI Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(-c5nc6ccccc6s5)cc4[nH]3)CC2)CC1 ZINC000586955036 KI Annotated Anodyne CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(I)cnc4[nH]3)CC2)cc1 ZINC000586955079 KI Annotated Anodyne CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)CC2)cc1 ZINC000586955266 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc1-2 ZINC000586955374 KI Annotated Anodyne O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(I)cnc3[nH]2)CC1 ZINC000586955404 KI Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(C(=O)Nc5ccc(F)c(C(F)(F)F)c5)c4[nH]3)CC2)CC1 ZINC000586955445 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1 ZINC000586955528 KI Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2N)C1 ZINC000586955608 KI Annotated Bother CCCCCOc1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2cc1Br ZINC000586955695 KI Annotated Anodyne CCCCCOc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br ZINC000586955806 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(Br)cnc(Br)c4[nH]3)CC2)cc1 ZINC000586955897 KI Annotated Anodyne CC(C)CCOc1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2cc1Br ZINC000586956004 KI Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(OCc5ccccc5)c(Br)cc4[nH]3)c2N)C1 ZINC000586956030 KI Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c5ccccc5c5ccccc5c4[nH]3)CC2)CC1 ZINC000586956085 KI Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(OCc5ccccc5)c(Br)cc4[nH]3)CC2)CC1 ZINC000586956114 KI Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Sc5ccccc5)cc4[nH]3)CC2)CC1 ZINC000586956136 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4CCN(C(=O)NC5CCN(S(C)(=O)=O)CC5)CC4)[nH]c3cc21 ZINC000586956149 KI Annotated Anodyne O=S(=O)(c1ccc(Cl)c(-c2nc3c(Br)cnc(Br)c3[nH]2)c1)N1CCC1 ZINC000586956179 KI Annotated Anodyne CC(C)CCOc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br ZINC000586956190 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(F)cnc(Br)c2[nH]1 ZINC000586956301 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000586956321 KI Annotated Anodyne COc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956485 KI Annotated Bother COc1ccc(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956488 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000586956501 KI Annotated Anodyne O=S(=O)(c1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1Cl)N1CCc2ccccc21 ZINC000586956509 KI Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Br)ccc(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586956563 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4ccc(Cl)c(S(=O)(=O)N5CCc6ccccc65)c4)[nH]c3c2)NNC(=O)C1 ZINC000586956655 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586956677 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2c1 ZINC000586956748 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(Br)c(O)c2[nH]1 ZINC000586956852 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000586956853 KI Annotated Anodyne COc1ccc(Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956949 KI Annotated Anodyne COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956952 KI Annotated Anodyne CC(C)Oc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1Br ZINC000586956979 KI Annotated Anodyne COc1ccc(Cc2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957007 KI Annotated Anodyne CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)CC1 ZINC000586957348 KI Annotated Bother O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586957430 KI Annotated Anodyne CCCOc1cc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1Br ZINC000586957459 KI Annotated Mild O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@H]2CCCC[C@@H]21 ZINC000586957466 KI Annotated Anodyne O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@@H]2CCCC[C@@H]21 ZINC000586957467 KI Annotated Anodyne O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@H]2CCCC[C@H]21 ZINC000586957468 KI Annotated Anodyne O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@@H]2CCCC[C@H]21 ZINC000586957469 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 ZINC000586957507 KI Annotated Mild C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000586957602 KI Annotated Bother C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000586957603 KI Annotated Bother CCCCNS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586957723 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586957727 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586957728 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586957729 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 ZINC000586957884 KI Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)c2c1)N1CCOCC1 ZINC000586958019 KI Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586958148 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 ZINC000586958176 KI Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 ZINC000586958292 KI Annotated Mild C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000586958577 KI Annotated Anodyne C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000586958580 KI Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(Oc5ccccc5)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586958725 KI Annotated Anodyne O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586958772 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3c2)cc1 ZINC000586958911 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3cc21 ZINC000586959233 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3cc21 ZINC000586959237 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 ZINC000586959273 KI Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586959419 KI Annotated Anodyne COC(=O)c1cc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586959524 KI Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 ZINC000586959567 KI Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 ZINC000586959570 KI Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)c2c1)N1CCOCC1 ZINC000586959864 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(COCCOCCOS(=O)(=O)c4ccc(C)cc4)[nH]c3c2)cc1 ZINC000586959994 KI Annotated Mild C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586960434 KI Annotated Anodyne C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586960440 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 ZINC000586960550 KI Annotated Mild CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586960764 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586960767 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586960768 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 ZINC000586960769 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 ZINC000586961081 KI Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586961108 KI Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)c2c1)N1CCOCC1 ZINC000586961136 KI Annotated Anodyne O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(I)cnc3[nH]2)C[C@H]2CCCC[C@@H]21 ZINC000586961551 KI Annotated Anodyne O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(I)cnc3[nH]2)C[C@@H]2CCCC[C@@H]21 ZINC000586961555 KI Annotated Anodyne O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(I)cnc3[nH]2)C[C@@H]2CCCC[C@H]21 ZINC000586961558 KI Annotated Anodyne O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(I)cnc3[nH]2)C[C@H]2CCCC[C@H]21 ZINC000586961561 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)c(Br)cc3[nH]2)cc1 ZINC000586961578 KI Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(SC(F)(F)F)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586961722 KI Annotated Anodyne COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 ZINC000586962034 KI Annotated Anodyne COC(=O)c1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c(F)c1Nc1ccccc1 ZINC000586962136 KI Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586962154 KI Annotated Anodyne CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586962167 KI Annotated Anodyne CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586962172 KI Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586962177 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 ZINC000586962448 KI Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)cc(C(F)(F)F)c4[nH]3)c2c1)N1CCOCC1 ZINC000586962678 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 ZINC000586963343 KI Annotated Anodyne Cn1ccnc1SCC(=O)Nc1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1Cl ZINC000586963518 KI Annotated Anodyne COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 ZINC000586963667 KI Annotated Anodyne Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(I)cnc3[nH]2)ccc1Cl ZINC000586963995 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 ZINC000586964142 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4ccc(Cl)c(NC(=O)CSc5nccn5C)c4)[nH]c3c2)NNC(=O)C1 ZINC000586964185 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CSc4ccccc4C#N)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586964881 KI Annotated Mild O=C(c1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586965312 KI Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000586965545 KI Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000586965552 KI Annotated Anodyne O=S(=O)(c1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2c1)N1CCOCC1 ZINC000586965560 KI Annotated Anodyne O=C(O)c1cc2[nH]c(CSc3nc(O)cc(O)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000586966837 KI Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CSc4nc(O)cc(O)n4)[nH]c3cc21 ZINC000586966842 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CSc3nc(-c4cccnc4)no3)nc1-2 ZINC000586967412 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(I)cnc3[nH]2)C[C@@H](C)O1 ZINC000586968332 KI Annotated Anodyne Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1C=O ZINC000586968334 KI Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(I)cnc3[nH]2)C[C@@H](C)O1 ZINC000586968337 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(I)cnc3[nH]2)C[C@H](C)O1 ZINC000586968339 KI Annotated Anodyne Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1C=O ZINC000586968551 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969182 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)C[C@H](C)O1 ZINC000586969183 KI Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969184 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969357 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@H](C)O1 ZINC000586969361 KI Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969364 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 ZINC000586969567 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2c1 ZINC000586969569 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 ZINC000586969570 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@@H](C)O1 ZINC000586969600 KI Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@@H](C)O1 ZINC000586969601 KI Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@H](C)O1 ZINC000586969602 KI Annotated Anodyne CC1=C(c2ccc3nc(CSc4nc5ccccc5nc4N4C[C@H](C)O[C@H](C)C4)[nH]c3c2)NNC(=O)C1 ZINC000586969758 KI Annotated Anodyne CC1=C(c2ccc3nc(CSc4nc5ccccc5nc4N4C[C@@H](C)O[C@H](C)C4)[nH]c3c2)NNC(=O)C1 ZINC000586969765 KI Annotated Anodyne CC1=C(c2ccc3nc(CSc4nc5ccccc5nc4N4C[C@H](C)O[C@@H](C)C4)[nH]c3c2)NNC(=O)C1 ZINC000586969768 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 ZINC000586970109 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2c1 ZINC000586970112 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 ZINC000586970113 KI Annotated Anodyne COC(C)(C)[C@@H](Br)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000586970660 KI Annotated Reactive COC(C)(C)[C@H](Br)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000586970664 KI Annotated Reactive COC(C)(C)[C@@H](Br)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586971339 KI Annotated Reactive COC(C)(C)[C@H](Br)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586971340 KI Annotated Reactive CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586971898 KI Annotated Anodyne CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586971899 KI Annotated Anodyne COc1cc(Br)c([C@H](N)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1OC ZINC000586974078 KI Annotated Anodyne COc1cc(Br)c([C@@H](N)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1OC ZINC000586974083 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CSCc3ccccc3)NC(C)=O)[nH]c2c1 ZINC000586974465 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CSCc3ccccc3)NC(C)=O)[nH]c2c1 ZINC000586974466 KI Annotated Anodyne COc1cc(Br)c([C@@H](N)c2nc3c(Br)cnc(Br)c3[nH]2)cc1OC ZINC000586974629 KI Annotated Anodyne COc1cc(Br)c([C@H](N)c2nc3c(Br)cnc(Br)c3[nH]2)cc1OC ZINC000586974630 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](N)c4cc(OC)c(OC)cc4Br)[nH]c3c2)cc1 ZINC000586975238 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)c4cc(OC)c(OC)cc4Br)[nH]c3c2)cc1 ZINC000586975240 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)c3cc(OC)c(OC)cc3Br)nc2c1 ZINC000586975612 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](N)c3cc(OC)c(OC)cc3Br)nc2c1 ZINC000586975613 KI Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(I)cnc2[nH]1 ZINC000586976643 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1 ZINC000586976740 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1 ZINC000586976745 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 ZINC000586976971 KI Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586977456 KI Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000586978365 KI Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000586978380 KI Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000586978426 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 ZINC000586978463 KI Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2c1 ZINC000586978528 KI Annotated Anodyne Cc1nn(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c(C)c1Br ZINC000586978681 KI Annotated Anodyne CCOc1n[nH]c(-c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)c1Br ZINC000586980033 KI Annotated Anodyne COc1cc(Br)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586980099 KI Annotated Anodyne COc1cc(Br)cc(C=O)c1OCc1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586980300 KI Annotated Anodyne CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586981677 KI Annotated Anodyne CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586982720 KI Annotated Anodyne CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586982723 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(Br)cc(C=O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586983331 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4cccc(Br)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586983421 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)Cc4cccc(Br)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586983427 KI Annotated Anodyne CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586984677 KI Annotated Anodyne CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)c1ccc(Br)cc1 ZINC000586984729 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)Cc3cccc(Br)c3)nc1-2 ZINC000586984731 KI Annotated Anodyne CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)c1ccc(Br)cc1 ZINC000586984735 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)Cc3cccc(Br)c3)nc1-2 ZINC000586984766 KI Annotated Anodyne CC(=O)N[C@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 ZINC000586985576 KI Annotated Anodyne CC(=O)N[C@@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 ZINC000586985577 KI Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C(c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C2=O)c2ccccc21 ZINC000586987465 KI Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000586987692 KI Annotated Clean COC(=O)[C@@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 ZINC000586987827 KI Annotated Bother COC(=O)[C@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 ZINC000586987828 KI Annotated Bother COC(=O)[C@@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 ZINC000586987829 KI Annotated Bother COC(=O)[C@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 ZINC000586987830 KI Annotated Bother COC(=O)[C@@]1(Cc2c(C)nc3ccc(O)c4c3c2-c2ccccc2C4=O)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000586988020 KI Annotated Anodyne COC(=O)[C@]1(Cc2c(C)nc3ccc(O)c4c3c2-c2ccccc2C4=O)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000586988021 KI Annotated Anodyne O=C1c2ccccc2-c2cc(CN3C(=O)c4ccccc4N/C3=C/N3CCOCC3)nc3ccc(O)c1c23 ZINC000586988236 KI Annotated Anodyne O=C1c2ccccc2-c2cc(CN3C(=O)c4ccccc4N/C3=C\N3CCOCC3)nc3ccc(O)c1c23 ZINC000586988239 KI Annotated Anodyne COC(=O)[C@@]1(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000586988277 KI Annotated Anodyne COC(=O)[C@]1(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000586988280 KI Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)Cc1c-4nc3ccc(O)c4c3c1-c1ccccc1C4=O)[C@]1(O)C=CO[C@@H]1O2 ZINC000586990437 KI Annotated Anodyne C[C@]12CC[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@@H]2CC[C@@]2(C)c3nc4ccc(O)c5c4c(c3C[C@@H]12)-c1ccccc1C5=O ZINC000586990499 KI Annotated Anodyne C[C@]12CC[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@@H]2CC[C@@]2(C)c3nc4ccc(O)c5c4c(c3C[C@H]12)-c1ccccc1C5=O ZINC000586990503 KI Annotated Anodyne C[C@]12CC[C@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]1Cc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O ZINC000586990508 KI Annotated Anodyne C[C@]12CC[C@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1Cc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O ZINC000586990511 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4ccc(O)c5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@@H](O)C2 ZINC000586990659 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4ccc(O)c5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@@H](O)C2 ZINC000586990662 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4ccc(O)c5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@H](O)C2 ZINC000586990663 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4ccc(O)c5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@H](O)C2 ZINC000586990665 KI Annotated Anodyne CC(=O)[C@@H]1C(=O)C=C2Oc3c(-c4cc5c6c(c(O)ccc6n4)C(=O)c4ccccc4-5)c(O)c(C)c(O)c3[C@]2(C)C1=O ZINC000586991774 KI Annotated Mild CC(=O)[C@H]1C(=O)C=C2Oc3c(-c4cc5c6c(c(O)ccc6n4)C(=O)c4ccccc4-5)c(O)c(C)c(O)c3[C@]2(C)C1=O ZINC000586991777 KI Annotated Mild CC(=O)[C@H]1C(=O)C=C2Oc3c(-c4cc5c6c(c(O)ccc6n4)C(=O)c4ccccc4-5)c(O)c(C)c(O)c3[C@@]2(C)C1=O ZINC000586991780 KI Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(-c4cc5c6c(c(O)ccc6n4)C(=O)c4ccccc4-5)c(O)c(C)c(O)c3[C@@]2(C)C1=O ZINC000586991784 KI Annotated Mild O=C(O)Cc1c(-c2ccn(S(=O)(=O)c3ccccc3)c2)nc2ccc(O)c3c2c1-c1ccccc1C3=O ZINC000586992900 KI Annotated Anodyne O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCCC[C@@H]4C(=O)O)cc3)nc3ccc(O)c1c23 ZINC000586993887 KI Annotated Anodyne O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCCC[C@H]4C(=O)O)cc3)nc3ccc(O)c1c23 ZINC000586993888 KI Annotated Anodyne CN(CCCC(=O)O)S(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 ZINC000586993939 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586994870 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C(=O)N(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586994910 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(Br)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586994992 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(Cl)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995012 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586995123 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(Cl)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995151 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995170 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 ZINC000586995276 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(OC)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995378 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(Br)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995400 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995428 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995446 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(C)nc(C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995455 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cncc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995460 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(C)nccc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995488 KI Annotated Anodyne COC(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1OC ZINC000586995537 KI Annotated Anodyne COc1cc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1F ZINC000586995577 KI Annotated Anodyne COc1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586995598 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995634 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000586995691 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586995820 KI Annotated Anodyne COC(=O)c1cccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000586995840 KI Annotated Anodyne COc1cc(OC)c2[nH]c([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000586995844 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(Br)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995856 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995902 KI Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc(-c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000586995990 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cncc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996004 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccnc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996017 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H](N)c4ccc(Br)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586996249 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586996321 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996406 KI Annotated Mild COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C#N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996451 KI Annotated Mild CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000586996500 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](O)c4ccc(Br)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586996529 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(Cl)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996545 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(Cl)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996564 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996589 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c2c1 ZINC000586996606 KI Annotated Anodyne CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586996637 KI Annotated Anodyne COC(=O)c1cc2[nH]c([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)nc2cc1OC ZINC000586996672 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)c3ccc(Br)cc3)nc12 ZINC000586996686 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccccc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996692 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996705 KI Annotated Bother COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(OC)c(OC)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996731 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997110 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997167 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(I)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997229 KI Annotated Anodyne O=C(c1ccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586997253 KI Annotated Anodyne COC(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586997273 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997310 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997322 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586997376 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997425 KI Annotated Anodyne CCOC(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586997477 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997525 KI Annotated Mild COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc([C@@H](N)N=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997535 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997538 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(Br)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997572 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997590 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(C#N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997601 KI Annotated Mild Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@@H](N)c3ccc(Br)cc3)nc1-2 ZINC000586997717 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586997912 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586998091 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(C)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998103 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998227 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998367 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998405 KI Annotated Bother COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cncc(C)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998603 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998667 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586998668 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998835 KI Annotated Bother CCOc1cc2oc(=O)c(-c3nc4ncc(I)cc4[nH]3)cc2cc1Br ZINC000586998849 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4cn[nH]c4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999190 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCO4)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999261 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999359 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(C)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999382 KI Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999407 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cc5cc(Br)c(O)cc5oc4=O)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000586999478 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CCN3C(=O)COc4cc(Br)ccc43)nc2c1 ZINC000586999518 KI Annotated Anodyne O=C1COc2cc(Br)ccc2N1CCc1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586999675 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCN3C(=O)COc4cc(Br)ccc43)nc1-2 ZINC000586999885 KI Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c21 ZINC000587000956 KI Annotated Clean CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCN5C(=O)COc6cc(Br)ccc65)[nH]c4c3)cc2)CC1 ZINC000587001070 KI Annotated Anodyne O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Cl)ncc(I)c2[nH]1 ZINC000587001096 KI Annotated Anodyne CCn1cc(Br)c(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)n1 ZINC000587001260 KI Annotated Anodyne O=S(=O)(c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1)N1CCOCC1 ZINC000587002030 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 ZINC000587003858 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccnc5[nH]cc(Br)c45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587003931 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CCN4C(=O)COc5cc(Br)ccc54)[nH]c3c2)cc1 ZINC000587003956 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3nc(Cl)cnc3Br)nc12 ZINC000587005611 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4nc(Cl)cnc4Br)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587005751 KI Annotated Anodyne O=c1c(-c2nc3ncc(I)cc3[nH]2)cc(Br)cn1Cc1ccccc1 ZINC000587005946 KI Annotated Anodyne O=c1c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc(Br)cn1Cc1ccccc1 ZINC000587006362 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 ZINC000587006691 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 ZINC000587006895 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnn5cccc(Br)c45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587007453 KI Annotated Anodyne O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1 ZINC000587008276 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cccn5c(Br)cnc45)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587008821 KI Annotated Anodyne CC(C)(NC(=O)CCl)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587009435 KI Annotated Reactive COC(=O)c1cc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 ZINC000587009687 KI Annotated Anodyne COC(=O)c1cc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 ZINC000587009688 KI Annotated Anodyne COC(=O)c1cc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 ZINC000587009689 KI Annotated Anodyne COC(=O)c1cc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 ZINC000587009690 KI Annotated Anodyne O=C(O)[C@H]1[C@@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010035 KI Annotated Bother O=C(O)[C@@H]1[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010036 KI Annotated Bother O=C(O)[C@H]1[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010037 KI Annotated Bother O=C(O)[C@@H]1[C@@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010038 KI Annotated Bother COC(=O)c1ccnc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 ZINC000587010145 KI Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 ZINC000587010146 KI Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 ZINC000587010147 KI Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 ZINC000587010150 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2c1 ZINC000587010321 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2c1 ZINC000587010322 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2c1 ZINC000587010323 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2c1 ZINC000587010324 KI Annotated Anodyne COC(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 ZINC000587010461 KI Annotated Anodyne COC(=O)c1ccc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 ZINC000587010462 KI Annotated Anodyne COC(=O)c1ccc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 ZINC000587010464 KI Annotated Anodyne COC(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 ZINC000587010465 KI Annotated Anodyne O=C(O)[C@H]1[C@@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010640 KI Annotated Anodyne O=C(O)[C@H]1[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010641 KI Annotated Anodyne O=C(O)[C@@H]1[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010642 KI Annotated Anodyne O=C(O)[C@@H]1[C@@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587010643 KI Annotated Anodyne O=C(O)[C@H]1[C@@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011366 KI Annotated Bother O=C(O)[C@@H]1[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011368 KI Annotated Bother O=C(O)[C@H]1[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011370 KI Annotated Bother O=C(O)[C@@H]1[C@@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011371 KI Annotated Bother CN(C)S(=O)(=O)c1cccc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 ZINC000587011432 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 ZINC000587011486 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 ZINC000587011488 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 ZINC000587011489 KI Annotated Anodyne Cc1nc(C2CC2)sc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587011727 KI Annotated Anodyne O=C(O)[C@H]1[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011984 KI Annotated Anodyne O=C(O)[C@@H]1[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011987 KI Annotated Anodyne O=C(O)[C@H]1[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011989 KI Annotated Anodyne O=C(O)[C@@H]1[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011990 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](N)CCl)[nH]c3cc21 ZINC000587011991 KI Annotated Reactive O=C(O)[C@H]1[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587012008 KI Annotated Anodyne O=C(O)[C@H]1[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587012010 KI Annotated Anodyne O=C(O)[C@@H]1[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587012011 KI Annotated Anodyne O=C(O)[C@@H]1[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587012012 KI Annotated Anodyne N=c1[nH]c2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2c(Cl)[nH]1 ZINC000587012334 KI Annotated Anodyne N=c1[nH]c2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2c(Cl)[nH]1 ZINC000587012336 KI Annotated Anodyne N=c1[nH]c2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2c(Cl)[nH]1 ZINC000587012340 KI Annotated Anodyne N=c1[nH]c2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2c(Cl)[nH]1 ZINC000587012342 KI Annotated Anodyne CCCc1sc(N)nc1-c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000587013409 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4csc(CNC(=O)OC(C)(C)C)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587014052 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cs2)cc1 ZINC000587014298 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4csc(-c5ccco5)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587017423 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4csc([C@@H]5CCCO5)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587017461 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4csc([C@H]5CCCO5)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587017465 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3csc([C@@H]4CCCO4)n3)nc1-2 ZINC000587017503 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3csc([C@H]4CCCO4)n3)nc1-2 ZINC000587017506 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4csc(NC(=O)c5cccc(O)c5)n4)[nH]c3c2)cc1 ZINC000587019263 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4csc(NC(=O)c5cccc(O)c5)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587019348 KI Annotated Anodyne O=S(=O)(c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1)N1CCOCC1 ZINC000587019494 KI Annotated Anodyne O=C(Nc1nc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cs1)c1cccc(O)c1 ZINC000587019624 KI Annotated Anodyne O=C(Nc1nc(Cc2nc3c(I)cnc(Cl)c3[nH]2)cs1)c1cccc(O)c1 ZINC000587020135 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc1-2 ZINC000587020146 KI Annotated Anodyne Cn1cc(-c2ncc(-c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)s2)cn1 ZINC000587020708 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)s1 ZINC000587023774 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(Cc5nnc(NC(=O)OC(C)(C)C)s5)[nH]c4c3)o2)cc1 ZINC000587024265 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)s1 ZINC000587024420 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CNC(=O)c4cscn4)[nH]c3cc21 ZINC000587028547 KI Annotated Anodyne Cc1c(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 ZINC000587030143 KI Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)ccc2s1 ZINC000587033423 KI Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(S(=O)(=O)N(CC)CC)cc4[nH]3)ccc2s1 ZINC000587033819 KI Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(F)cnc(Br)c4[nH]3)ccc2s1 ZINC000587033840 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(COCC(=O)Nc3ccc4sc(C(=O)OCC)cc4c3)[nH]c2c1 ZINC000587034164 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CNC(=O)c5cc6c(s5)CCC6)[nH]c4c3)cc2)CC1 ZINC000587034295 KI Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(I)cnc4[nH]3)ccc2s1 ZINC000587035070 KI Annotated Anodyne COc1ccc2nc(-c3nc4cc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)ccc4[nH]3)sc2c1 ZINC000587035134 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@H]3OCCc4ccsc43)nc1-2 ZINC000587035226 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@@H]3OCCc4ccsc43)nc1-2 ZINC000587035234 KI Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)ccc2s1 ZINC000587035284 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H]4OCCc5ccsc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587035833 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4OCCc5ccsc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587035834 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cc5c(s4)CCC5)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587036636 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1 ZINC000587037307 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1 ZINC000587037308 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)NC(=O)c4cc5c(C)nn(C)c5s4)[nH]c3c2)cc1 ZINC000587037443 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)NC(=O)c4cc5c(C)nn(C)c5s4)[nH]c3c2)cc1 ZINC000587037445 KI Annotated Anodyne Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(C(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4[nH]3)cc12 ZINC000587037666 KI Annotated Anodyne Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(C(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4[nH]3)cc12 ZINC000587037674 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1snnc1-c1nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2[nH]1 ZINC000587037926 KI Annotated Anodyne C=CCN1C(=O)S[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C1=O ZINC000587038385 KI Annotated Mild C=CCN1C(=O)S[C@H](Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C1=O ZINC000587038387 KI Annotated Mild Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4nnsc4NC(=O)OC(C)(C)C)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587038407 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3nnsc3NC(=O)OC(C)(C)C)nc2c1 ZINC000587038822 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 ZINC000587039175 KI Annotated Anodyne CC(C)COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587039309 KI Annotated Anodyne CC(C)Oc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587039362 KI Annotated Anodyne CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587039692 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 ZINC000587039850 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 ZINC000587039984 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587039992 KI Annotated Anodyne CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587040101 KI Annotated Anodyne CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587040104 KI Annotated Anodyne CC[C@@H]1CCC2=c3c(nc(-c4ccc(-c5nc6cc([N+](=O)[O-])c([N+](=O)[O-])cc6[nH]5)cc4)[nH]c3=O)=S=C2C1 ZINC000587040185 KI Annotated Clean CC[C@H]1CCC2=c3c(nc(-c4ccc(-c5nc6cc([N+](=O)[O-])c([N+](=O)[O-])cc6[nH]5)cc4)[nH]c3=O)=S=C2C1 ZINC000587040189 KI Annotated Clean N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587040446 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000587040467 KI Annotated Anodyne CCCOc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587040488 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)nc1-2 ZINC000587040508 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CS[C@H](Cc4ccccc4)N3)nc1-2 ZINC000587040509 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)nc1-2 ZINC000587040510 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc1-2 ZINC000587040511 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CSCN4C(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587040669 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 ZINC000587040735 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 ZINC000587040791 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 ZINC000587040806 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(SC(F)(F)F)cc2[nH]1 ZINC000587040816 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 ZINC000587040867 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 ZINC000587041161 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587041180 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 ZINC000587041276 KI Annotated Anodyne COC(=O)c1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c(F)c1Nc1ccccc1 ZINC000587041318 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CS[C@@H](Cc5ccccc5)N4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587042358 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CS[C@H](Cc5ccccc5)N4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587042359 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CS[C@H](Cc5ccccc5)N4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587042360 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CS[C@@H](Cc5ccccc5)N4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587042361 KI Annotated Anodyne CC(C)(C)C(=O)N1CSC[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587042572 KI Annotated Anodyne CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587042573 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc4c(c3)NC(=O)CS4)nc1-2 ZINC000587043923 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587044108 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587044109 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 ZINC000587044942 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c3ccccc3c3ccccc3c2[nH]1 ZINC000587044958 KI Annotated Bother COC(=O)c1ccc(Oc2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1 ZINC000587045078 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(OCc3ccccc3)c2[nH]1 ZINC000587045175 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 ZINC000587045402 KI Annotated Anodyne CCCCCOc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587045419 KI Annotated Anodyne CC(C)CCOc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587045428 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587045448 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3cc21 ZINC000587045488 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000587045533 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(OCc3ccccc3)cc2[nH]1 ZINC000587045563 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587045713 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Sc3ccccc3)cc2[nH]1 ZINC000587045784 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587045789 KI Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Oc3ccccc3)cc2[nH]1 ZINC000587045823 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587045825 KI Annotated Bother COc1cc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc(Cl)c1O ZINC000587045958 KI Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 ZINC000587046074 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)o2)cc1 ZINC000587046157 KI Annotated Anodyne COc1cc(/C=C\c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(Cl)c1OCC(C)C ZINC000587046334 KI Annotated Anodyne COc1cc(/C=C/c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(Cl)c1OCC(C)C ZINC000587046335 KI Annotated Anodyne COc1cc(/C=C\c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(Cl)c1OCC(C)C ZINC000587046882 KI Annotated Anodyne COc1cc(/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(Cl)c1OCC(C)C ZINC000587046883 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)Cc3ccc(O)c(Cl)c3)nc1-2 ZINC000587051871 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1 ZINC000587053757 KI Annotated Bother CCCCNS(=O)(=O)c1ccc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1 ZINC000587053759 KI Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1 ZINC000587055410 KI Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1 ZINC000587055418 KI Annotated Bother COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl ZINC000587055615 KI Annotated Anodyne COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl ZINC000587055622 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@H](N)c3ccccc3Cl)nc1-2 ZINC000587058787 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@@H](N)c3ccccc3Cl)nc1-2 ZINC000587058788 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)c3ccccc3Cl)nc12 ZINC000587058950 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)c3ccccc3Cl)nc12 ZINC000587058951 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4ccccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587059483 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)Cc3ccccc3Cl)nc1-2 ZINC000587059798 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H](N)c4ccccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587060006 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H](N)c4ccccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587060007 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(C(=O)Nc3ccccc3Cl)[nH]c12 ZINC000587060708 KI Annotated Anodyne Cc1cc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 ZINC000587061545 KI Annotated Anodyne COCCN1C(=O)CC[C@H](c2nc3cc(I)cnc3[nH]2)[C@H]1c1ccccc1Cl ZINC000587062666 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CNc4ccccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587062919 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCC(=O)N(CCOC)[C@@H]3c3ccccc3Cl)[nH]c2c1 ZINC000587063368 KI Annotated Anodyne COCCN1C(=O)CC[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@H]1c1ccccc1Cl ZINC000587063643 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCC(=O)N(CCOC)[C@@H]3c3ccccc3Cl)[nH]c2c1 ZINC000587063661 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1 ZINC000587064187 KI Annotated Anodyne COc1cnc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1Cl ZINC000587064268 KI Annotated Anodyne COc1cc(Cl)ccc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587066018 KI Annotated Anodyne COc1cc(Cl)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587066530 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3c(C=O)cc(Cl)cc3OC)[nH]c2c1 ZINC000587067059 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(COc4c(C=O)cc(Cl)cc4OC)[nH]c3c2)cc1 ZINC000587067360 KI Annotated Anodyne O=S(=O)(c1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1)N1CCOCC1 ZINC000587068387 KI Annotated Anodyne O=C(c1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587068765 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CN)Cc4ccc(Cl)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587070628 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CN)Cc4ccc(Cl)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587070629 KI Annotated Anodyne NC[C@H](Cc1ccc(Cl)cc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587070806 KI Annotated Anodyne NC[C@@H](Cc1ccc(Cl)cc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587070808 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1cccc(Cl)c1 ZINC000587072464 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1cccc(Cl)c1 ZINC000587072465 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587073798 KI Annotated Anodyne Cc1c(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 ZINC000587074354 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4C=C(c5ccc(Cl)cc5)NO4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587075145 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4C=C(c5ccc(Cl)cc5)NO4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587075148 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cn(-c4ccc(Cl)cc4)nn3)nc1-2 ZINC000587075342 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cn(-c5ccc(Cl)cc5)nn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587076895 KI Annotated Anodyne CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(Cl)cc12 ZINC000587078011 KI Annotated Anodyne CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(Cl)cc12 ZINC000587078012 KI Annotated Anodyne CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(Cl)cc12 ZINC000587078558 KI Annotated Anodyne CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(Cl)cc12 ZINC000587078559 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)nc2c1 ZINC000587078878 KI Annotated Bother Cc1onc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 ZINC000587079885 KI Annotated Bother CCOC(=O)c1cc(Br)c2nc(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)[nH]c2c1 ZINC000587079931 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(CCCC(=O)c4ccc(Cl)cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587080779 KI Annotated Anodyne Cc1onc(-c2nc3c(Br)ncc(Br)c3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 ZINC000587081036 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4Cc5cc(Cl)ccc5O4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587081679 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4Cc5cc(Cl)ccc5O4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587081683 KI Annotated Anodyne COc1ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c(Cl)n1 ZINC000587084331 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C3CCN(c4nccnc4Cl)CC3)nc1-2 ZINC000587084856 KI Annotated Anodyne Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587086041 KI Annotated Anodyne Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587086042 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(c5cccc(Cl)n5)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587086115 KI Annotated Anodyne O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5nc(Br)c[nH]c-5n4)(C3)C1)C2 ZINC000587086756 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 ZINC000587087101 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C(C[C@H]5CCCN5)=C(F)F)[nH]c4c3)cc2)CC1 ZINC000587087652 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C(C[C@@H]5CCCN5)=C(F)F)[nH]c4c3)cc2)CC1 ZINC000587087656 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C(F)(Br)Br)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587087693 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](Br)C(C)(C)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587087716 KI Annotated Reactive Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](Br)C(C)(C)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587087733 KI Annotated Reactive O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccc(S(=O)(=O)O)cc5[nH]4)(C3)C1)C2 ZINC000587088009 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C(C[C@@H]3CCCN3)=C(F)F)nc1-2 ZINC000587088033 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C(C[C@H]3CCCN3)=C(F)F)nc1-2 ZINC000587088036 KI Annotated Anodyne O=C1COc2cc3[nH]c(CC45C[C@@H]6C[C@H](C4)CC(n4ncc(Cl)c(Cl)c4=O)(C6)C5)nc3cc2N1 ZINC000587088421 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C(F)(Br)Br)nc12 ZINC000587088587 KI Annotated Anodyne CS(=O)(=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 ZINC000587088597 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 ZINC000587088908 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 ZINC000587088926 KI Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587089147 KI Annotated Mild O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587089260 KI Annotated Mild COc1ccc(NS(=O)(=O)c2ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c3c2)cc1 ZINC000587089271 KI Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc([C@@](F)(Cl)C(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587089685 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@](F)(Cl)C(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587089686 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(I)cnc3[nH]2)CC1 ZINC000587090870 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1 ZINC000587091041 KI Annotated Anodyne O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)nn1CC(F)(F)F ZINC000587091182 KI Annotated Bother N=c1[nH]cc2nc(C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc-2[nH]1 ZINC000587091295 KI Annotated Mild CC1=C(c2ccc3nc(C4(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC4)[nH]c3c2)NNC(=O)C1 ZINC000587091317 KI Annotated Anodyne CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(F)(F)F ZINC000587091600 KI Annotated Anodyne CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(F)(F)F ZINC000587091609 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccnc(OCC(F)(F)F)c3)nc1-2 ZINC000587092059 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 ZINC000587092080 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 ZINC000587092162 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccnc(OCC(F)(F)F)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587092623 KI Annotated Anodyne O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)nn1CC(F)(F)F ZINC000587092804 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(-c4ncoc4CCC(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587093183 KI Annotated Anodyne Nc1nc(O)c2nc(C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2n1 ZINC000587093269 KI Annotated Mild Oc1nc(O)c2nc(C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2n1 ZINC000587093902 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c1 ZINC000587093922 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c1 ZINC000587093923 KI Annotated Anodyne Cc1csc([C@@](O)(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C(F)(F)F)n1 ZINC000587094676 KI Annotated Anodyne Cc1csc([C@](O)(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C(F)(F)F)n1 ZINC000587094677 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@](O)(c4nc(C)cs4)C(F)(F)F)[nH]c3c2)cc1 ZINC000587095082 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@@](O)(c4nc(C)cs4)C(F)(F)F)[nH]c3c2)cc1 ZINC000587095083 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccc(N)cc4C(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587095466 KI Annotated Anodyne COc1cccc([C@H]2[C@@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587096520 KI Annotated Anodyne COc1cccc([C@@H]2[C@@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587096523 KI Annotated Anodyne COc1cccc([C@H]2[C@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587096526 KI Annotated Anodyne COc1cccc([C@@H]2[C@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587096530 KI Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCCc1cc3c4c(ccc(C)c4n1)C(=O)c1ccccc1-3)c(=O)n2C ZINC000587098312 KI Annotated Anodyne COc1ccc([C@H]2[C@@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587098497 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587098498 KI Annotated Anodyne COc1ccc([C@H]2[C@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587098499 KI Annotated Anodyne COc1ccc([C@@H]2[C@H](c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587098500 KI Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCc1c(C)nc3c(C)ccc4c3c1-c1ccccc1C4=O)c(=O)n2C ZINC000587099106 KI Annotated Anodyne Cc1ccc2c3c(cc(-c4cccc(S(=O)(=O)N5CCN(C(=O)CCl)CC5)c4)nc13)-c1ccccc1C2=O ZINC000587101376 KI Annotated Reactive CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](c3c(C)nc4c(C)ccc5c4c3-c3ccccc3C5=O)[C@@]2(C)[C@@]12CO2 ZINC000587102267 KI Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](Cc3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)[C@@]2(C)[C@@]12CO2 ZINC000587102283 KI Annotated Anodyne Cc1ccc2c3c(c(CC(=O)O)c(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)nc13)-c1ccccc1C2=O ZINC000587102425 KI Annotated Anodyne COc1cccc([C@@H]2[C@@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587103766 KI Annotated Anodyne COc1cccc([C@@H]2[C@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587103768 KI Annotated Anodyne COc1cccc([C@H]2[C@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587103771 KI Annotated Anodyne COc1cccc([C@H]2[C@@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587103773 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587104329 KI Annotated Anodyne COc1ccc([C@@H]2[C@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587104333 KI Annotated Anodyne COc1ccc([C@H]2[C@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587104337 KI Annotated Anodyne COc1ccc([C@H]2[C@@H](c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587104341 KI Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587104750 KI Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc(-c4ncccc4C(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587108142 KI Annotated Anodyne O=S(=O)(c1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1)N1CCOCC1 ZINC000587110624 KI Annotated Anodyne O=C(c1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587110724 KI Annotated Anodyne NS(=O)(=O)c1cccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc12 ZINC000587110750 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNC(=O)c3cccc(C(F)(F)F)c3)nc1-2 ZINC000587110804 KI Annotated Anodyne FC(F)(F)c1ccc(-c2nnn(Cc3nc4c(Br)cnc(Br)c4[nH]3)n2)cc1 ZINC000587111224 KI Annotated Anodyne O=c1c(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000587111624 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4cccc(C(F)(F)F)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587112697 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc1-2 ZINC000587113422 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 ZINC000587114447 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(Cn4nnc(-c5ccc(C(F)(F)F)cc5)n4)[nH]c3c2)cc1 ZINC000587114763 KI Annotated Anodyne CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)nc2n1 ZINC000587115520 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cn(C)cc4C(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587115644 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cncc(C(F)(F)F)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587115727 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4c(Cl)c(C(F)(F)F)nn4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587116320 KI Annotated Anodyne Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587116668 KI Annotated Bother Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587116959 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(CCn4cc(Br)c(C(F)(F)F)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587118137 KI Annotated Anodyne FC(F)(F)c1nn(CCc2nc3c(I)cnc(Cl)c3[nH]2)cc1Br ZINC000587118616 KI Annotated Anodyne O=[N+]([O-])c1cn(Cc2ccc(-c3nc4ncc(I)cc4[nH]3)cc2)nc1C(F)(F)F ZINC000587118862 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1 ZINC000587119371 KI Annotated Anodyne O=[N+]([O-])c1cn(Cc2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2)nc1C(F)(F)F ZINC000587119430 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c12 ZINC000587119539 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cn4nc(C(F)(F)F)cc4C4CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587119904 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cc(Cn5ccc(C(F)(F)F)n5)on4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587120020 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cc(Cn5ccc(C(F)(F)F)n5)on4)nc3c2)cc1 ZINC000587120109 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cn4nc(C(F)(F)F)c5c4CCCC5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587120156 KI Annotated Anodyne NS(=O)(=O)c1cccc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c12 ZINC000587120733 KI Annotated Anodyne O=C(c1ccc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587120827 KI Annotated Anodyne N#Cc1nc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2nc1C#N ZINC000587120961 KI Annotated Mild NNC(=O)c1ccc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2c1 ZINC000587121089 KI Annotated Reactive CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](N)[C@H](C)F)[nH]c3cc21 ZINC000587123413 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](N)[C@H](C)F)[nH]c3cc21 ZINC000587123414 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](N)[C@@H](C)F)[nH]c3cc21 ZINC000587123417 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](N)[C@@H](C)F)[nH]c3cc21 ZINC000587123418 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc5n(n4)[C@@H](C(F)(F)F)C[C@H](C)N5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587124546 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc5n(n4)[C@H](C(F)(F)F)C[C@H](C)N5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587124555 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc5n(n4)[C@@H](C(F)(F)F)C[C@@H](C)N5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587124556 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc5n(n4)[C@H](C(F)(F)F)C[C@@H](C)N5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587124557 KI Annotated Anodyne Cc1cc(-c2nc3c(Cl)ncc(I)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F ZINC000587125356 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cccc(OCC(F)F)n3)nc1-2 ZINC000587126337 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(O)CCC(C(F)(F)F)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587127051 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc12 ZINC000587127458 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127701 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127714 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)c(Br)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127719 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127747 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Br)c(C)nc5[nH]4)nc3n2)cn1 ZINC000587127756 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127761 KI Annotated Anodyne Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587127769 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(C)c(Br)cnc5[nH]4)nc3n2)cn1 ZINC000587127805 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(Cl)c(Br)cnc5[nH]4)nc3n2)cn1 ZINC000587127826 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(I)cnc(Cl)c5[nH]4)nc3n2)cn1 ZINC000587127909 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(Br)ccc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128052 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(Br)c([N+](=O)[O-])c5[nH]4)nc3n2)cn1 ZINC000587128096 KI Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)c(Br)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128115 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C(C)(C)C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128188 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(OC(C)C)c(Br)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128214 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128231 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128273 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128291 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C(C)(C)C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128500 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Br)cc(C(=O)O)c5[nH]4)nc3n2)cn1 ZINC000587128530 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128548 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128562 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128566 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128588 KI Annotated Anodyne CCCOc1cc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1Br ZINC000587128594 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128604 KI Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(S(=O)(=O)N(C)C)cc5[nH]4)c3n2)cnn1C ZINC000587128646 KI Annotated Anodyne CCCOc1cc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1Br ZINC000587128663 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128674 KI Annotated Clean CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128681 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128683 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(Br)c(O)c5[nH]4)nc3n2)cn1 ZINC000587128815 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C(=O)OC)cc(Br)c5[nH]4)nc3n2)cn1 ZINC000587128906 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Br)cc([N+](=O)[O-])c5[nH]4)nc3n2)cn1 ZINC000587128955 KI Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(OC(C)C)c(Br)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129035 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)cc(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129057 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129085 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CC(=O)O)C(=O)Nc4ccc5c(C(F)(F)F)cc(=O)oc5c4)[nH]c3c2)cc1 ZINC000587129089 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129096 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129100 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129103 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129104 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(OCc3ccccc3)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129112 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)c(C)c(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129122 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)c(C)c(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129133 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)c(Cl)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129204 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129206 KI Annotated Clean Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587129219 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129220 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C(=O)OC)cc(Cl)c5[nH]4)nc3n2)cn1 ZINC000587129264 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C#N)c(C(F)(F)F)cc5[nH]4)nc3n2)cn1 ZINC000587129376 KI Annotated Mild CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(Br)cnc(Cl)c5[nH]4)nc3n2)cn1 ZINC000587129395 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5[nH]c(Cl)nc(C(F)(F)F)c-5n4)nc3n2)cn1 ZINC000587129411 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(I)c5[nH]4)nc3n2)cn1 ZINC000587129421 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(I)cc5[nH]4)nc3n2)cn1 ZINC000587129423 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C#N)cc(Br)c5[nH]4)nc3n2)cn1 ZINC000587129437 KI Annotated Mild O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 ZINC000587129456 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129557 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(C(C)(C)C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129594 KI Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129644 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(C[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc4ccc5c(C(F)(F)F)cc(=O)oc5c4)[nH]c3c2)cc1 ZINC000587129700 KI Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(S(=O)(=O)O)cc5[nH]4)c3n2)cnn1C ZINC000587130241 KI Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(S(C)(=O)=O)cc5[nH]4)c3n2)cnn1C ZINC000587130370 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)Nc6ccccc6OC)cc5[nH]4)nc3n2)cn1 ZINC000587130460 KI Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5nc(Br)c[nH]c-5n4)c3n2)cnn1C ZINC000587130540 KI Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cccc(S(=O)(=O)N(C)C)c5[nH]4)c3n2)cnn1C ZINC000587130642 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(-c6ccc(N)c(N)c6)cc5[nH]4)nc3n2)cn1 ZINC000587130672 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc6c(c5[nH]4)C(=O)c4ccccc4C6=O)nc3n2)cn1 ZINC000587130691 KI Annotated Clean Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc6c(cc5[nH]4)OCC(=O)N6)c3n2)cnn1C ZINC000587130820 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)Nc6ccc(OC)cc6)cc5[nH]4)nc3n2)cn1 ZINC000587130987 KI Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)Nc6c(C)n(C)n(-c7ccccc7)c6=O)cc5[nH]4)nc3n2)cn1 ZINC000587131353 KI Annotated Anodyne CC(C)OC(=O)C1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)CC(F)(F)C1 ZINC000587131607 KI Annotated Anodyne CC(C)(C)OC(=O)N1C[C@@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C(F)(F)C1 ZINC000587132100 KI Annotated Anodyne CC(C)(C)OC(=O)N1C[C@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C(F)(F)C1 ZINC000587132101 KI Annotated Anodyne COc1c(F)ccc(F)c1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587132614 KI Annotated Anodyne COc1c(F)ccc(F)c1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587132932 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CN(C(=O)OC(C)(C)C)CC4(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587133089 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CN(C(=O)OC(C)(C)C)CC4(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587133090 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CNS(=O)(=O)c5ccc(F)c(F)c5F)[nH]c4c3)o2)cc1 ZINC000587133857 KI Annotated Anodyne COC(=O)c1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c(F)c1Nc1ccccc1 ZINC000587133866 KI Annotated Anodyne O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1 ZINC000587134056 KI Annotated Anodyne O=S(=O)(NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1ccc(F)c(F)c1F ZINC000587134330 KI Annotated Anodyne O=S(=O)(NCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccc(F)c(F)c1F ZINC000587134381 KI Annotated Anodyne O=S(=O)(NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccc(F)c(F)c1F ZINC000587134664 KI Annotated Anodyne COc1c(F)cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1F ZINC000587135240 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(F)c(F)c(N)c3F)nc1-2 ZINC000587136474 KI Annotated Anodyne Cc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1Br ZINC000587136720 KI Annotated Anodyne Cc1c(F)cccc1-c1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc([N+](=O)[O-])c1 ZINC000587136758 KI Annotated Bother Cc1cc(Br)cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587137153 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1F)N1CCOCC1 ZINC000587137156 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1F)N1CCOCC1 ZINC000587137170 KI Annotated Anodyne Cc1cc(N(C)Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c([N+](=O)[O-])cc1F ZINC000587137333 KI Annotated Bother CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c1 ZINC000587137362 KI Annotated Anodyne Cc1cc(Br)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c1 ZINC000587137363 KI Annotated Anodyne Cc1cc(N(C)Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c([N+](=O)[O-])cc1F ZINC000587137364 KI Annotated Bother Cc1c(Br)ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587137395 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1F)N1CCOCC1 ZINC000587137419 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1F)N1CCOCC1 ZINC000587138880 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(F)c(Br)c3[nH]2)c1F)N1CCOCC1 ZINC000587138901 KI Annotated Anodyne O=C(c1ccccc1)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587138904 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1F)N1CCOCC1 ZINC000587138923 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1F)N1CCOCC1 ZINC000587139054 KI Annotated Bother O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Br)c(F)c3[nH]2)c1F)N1CCOCC1 ZINC000587139062 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCc4cc(F)c(F)c(F)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587139154 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1F)N1CCOCC1 ZINC000587139311 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(F)cc(Br)c3[nH]2)c1F)N1CCOCC1 ZINC000587139350 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Br)cc(F)c3[nH]2)c1F)N1CCOCC1 ZINC000587139384 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1F)N1CCOCC1 ZINC000587139428 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(Br)cc(S(=O)(=O)N6CCOCC6)c5F)[nH]c4c3)cc2)CC1 ZINC000587139575 KI Annotated Anodyne N#Cc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1C(F)(F)F ZINC000587139607 KI Annotated Mild O=S(=O)(c1cc(Br)cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1F)N1CCOCC1 ZINC000587139649 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc1-2 ZINC000587139856 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1F)N1CCOCC1 ZINC000587139861 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1F)N1CCOCC1 ZINC000587139919 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1F)N1CCOCC1 ZINC000587139962 KI Annotated Anodyne CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587140040 KI Annotated Anodyne CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587140041 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2cc(I)cnc2[nH]1)c1cc(F)ccc1F ZINC000587140125 KI Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1cc(F)ccc1F ZINC000587140233 KI Annotated Anodyne Cc1ccc2c(ccc3nc(-c4cc(Br)cc(S(=O)(=O)N5CCOCC5)c4F)[nH]c32)n1 ZINC000587140257 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1F)N1CCOCC1 ZINC000587140276 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1F)N1CCOCC1 ZINC000587140289 KI Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Br)c(F)cc3[nH]2)c1F)N1CCOCC1 ZINC000587140317 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc(S(N)(=O)=O)ccc4F)[nH]c3cc21 ZINC000587140704 KI Annotated Anodyne CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(I)cnc2[nH]1 ZINC000587141519 KI Annotated Anodyne CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(I)cnc2[nH]1 ZINC000587141520 KI Annotated Anodyne CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000587141948 KI Annotated Anodyne CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587142011 KI Annotated Anodyne NS(=O)(=O)c1ccc(F)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 ZINC000587142028 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H](N)c4ccc(Br)cc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587144053 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H](N)c4ccc(Br)cc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587144055 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4CC(=O)N(Cc5ccc(F)cc5F)C4)[nH]c3c2)cc1 ZINC000587147872 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4CC(=O)N(Cc5ccc(F)cc5F)C4)[nH]c3c2)cc1 ZINC000587147874 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(COc3ccc([N+](=O)[O-])c(F)c3)nc1-2 ZINC000587148858 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc1-2 ZINC000587150224 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc1-2 ZINC000587150228 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCc4ccccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587151173 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 ZINC000587153265 KI Annotated Anodyne C[C@]1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)C=C(c2ccccc2F)NO1 ZINC000587153861 KI Annotated Anodyne C[C@@]1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)C=C(c2ccccc2F)NO1 ZINC000587153862 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4nn(C)c(O)c4F)[nH]c3cc21 ZINC000587154544 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@]4(C)C=C(c5ccccc5F)NO4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587154710 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@]4(C)C=C(c5ccccc5F)NO4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587154715 KI Annotated Anodyne COc1cc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)nn1-c1ccccc1F ZINC000587155111 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@]3(N)C[C@H]3c3ccccc3F)nc12 ZINC000587155715 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@]3(N)C[C@@H]3c3ccccc3F)nc12 ZINC000587155716 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@]3(N)C[C@H]3c3ccccc3F)nc12 ZINC000587155717 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc(F)c(Br)n3)nc1-2 ZINC000587155745 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3ncc(Br)cc3F)nc12 ZINC000587155776 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@]3(N)C[C@@H]3c3ccccc3F)nc12 ZINC000587156018 KI Annotated Anodyne O=S(=O)(c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1)N1CCOCC1 ZINC000587156646 KI Annotated Anodyne COc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)nn1-c1ccccc1F ZINC000587156658 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ncc(Br)cc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587156907 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 ZINC000587156920 KI Annotated Anodyne Fc1ccc(Br)c(-c2nnc(CCc3nc4cc(I)cnc4[nH]3)o2)c1 ZINC000587157197 KI Annotated Anodyne Oc1nc(NCc2ccccc2)c2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)nc-2[nH]1 ZINC000587157966 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 ZINC000587158287 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(COc3cc(F)ccc3[N+](=O)[O-])nc1-2 ZINC000587158493 KI Annotated Bother O=C(c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587159069 KI Annotated Anodyne O=C(c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587159070 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4nnn(Cc5cccc(F)c5)c4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587160795 KI Annotated Anodyne O=C(c1ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587161231 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCC(=O)c3ccc(F)cc3)nc1-2 ZINC000587162098 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nnn(Cc5cccc(F)c5)c4Cl)[nH]c3c2)cc1 ZINC000587162368 KI Annotated Anodyne O=C1CC=C(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)NN1Cc1ccc(F)cc1 ZINC000587163101 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCC(=O)c4ccc(F)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587163324 KI Annotated Anodyne CN(C)[C@H](c1ccc(F)cc1)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000587163601 KI Annotated Anodyne CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000587163608 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCC(=O)Nc3cccc(F)c3)nc1-2 ZINC000587163971 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cn4cc(-c5ccc(F)cc5)cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587164815 KI Annotated Anodyne O=S(=O)(c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1)N1CCOCC1 ZINC000587165655 KI Annotated Anodyne Nc1nc(O)c2nc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccc(F)cc3)[nH]c2n1 ZINC000587166553 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C\C(=O)Nc3ccc(F)cc3)nc1-2 ZINC000587166965 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C/C(=O)Nc3ccc(F)cc3)nc1-2 ZINC000587166966 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4nnn(-c5ccc(F)cc5)c4C4CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587167936 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)Oc4ccc(F)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587168354 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)Oc4ccc(F)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587168359 KI Annotated Anodyne O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(I)cnc2[nH]1 ZINC000587168456 KI Annotated Anodyne O=C(O)c1cc(Br)cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 ZINC000587169322 KI Annotated Anodyne O=C(O)c1cc(Br)cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 ZINC000587169323 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 ZINC000587169334 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 ZINC000587169335 KI Annotated Anodyne O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(I)cc2[nH]1)c1ccc(F)cc1 ZINC000587169605 KI Annotated Anodyne O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(I)cc2[nH]1)c1ccc(F)cc1 ZINC000587169606 KI Annotated Anodyne CN(Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 ZINC000587169937 KI Annotated Anodyne O=S(=O)(N[C@H](c1ccccc1)c1nc2cccc(I)c2[nH]1)c1ccc(F)cc1 ZINC000587170008 KI Annotated Anodyne O=S(=O)(N[C@@H](c1ccccc1)c1nc2cccc(I)c2[nH]1)c1ccc(F)cc1 ZINC000587170011 KI Annotated Anodyne O=[N+]([O-])c1cc(Br)cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 ZINC000587170249 KI Annotated Bother O=[N+]([O-])c1cc(Br)cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 ZINC000587170253 KI Annotated Bother O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(F)cc1 ZINC000587170268 KI Annotated Anodyne O=S(=O)(N[C@H](c1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(F)cc1 ZINC000587170284 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587170707 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587170708 KI Annotated Anodyne O=[N+]([O-])c1c(Br)ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 ZINC000587170791 KI Annotated Bother O=[N+]([O-])c1c(Br)ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 ZINC000587170792 KI Annotated Bother O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(F)cc1 ZINC000587170958 KI Annotated Anodyne O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(F)cc1 ZINC000587170976 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3cc(F)cc4c3OCOC4)nc1-2 ZINC000587171542 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]2)cn3C2CC2)C1 ZINC000587171931 KI Annotated Bother N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]2)cn3C2CC2)C1 ZINC000587171933 KI Annotated Bother N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(I)cnc4[nH]2)cn3C2CC2)C1 ZINC000587171949 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(I)cnc4[nH]2)cn3C2CC2)C1 ZINC000587171951 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnc(C(F)(F)F)[nH]c-4n2)cn3C2CC2)C1 ZINC000587171965 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnc(C(F)(F)F)[nH]c-4n2)cn3C2CC2)C1 ZINC000587171967 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCCCO5)cn3C2CC2)CC1 ZINC000587171979 KI Annotated Anodyne COC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1OC ZINC000587172021 KI Annotated Anodyne COC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1OC ZINC000587172022 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Br)cnc4[nH]2)cn3C2CC2)C1 ZINC000587172243 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Br)cnc4[nH]2)cn3C2CC2)C1 ZINC000587172244 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(Br)c4[nH]2)cn3C2CC2)CC1 ZINC000587172303 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(Br)c4[nH]2)cn3C2CC2)CC1 ZINC000587172349 KI Annotated Anodyne CN(C)CCOc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587172560 KI Annotated Anodyne CN(C)CCOc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587172561 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Br)ncc4[nH]2)cn3C2CC2)CC1 ZINC000587172590 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Br)nc4[nH]2)cn3C2CC2)C1 ZINC000587172758 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Br)nc4[nH]2)cn3C2CC2)C1 ZINC000587172759 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4[nH]c(O)nc(NCc5ccccc5)c-4n2)cn3C2CC2)C1 ZINC000587172793 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4[nH]c(O)nc(NCc5ccccc5)c-4n2)cn3C2CC2)C1 ZINC000587172794 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(F)cnc(Br)c4[nH]2)cn3C2CC2)CC1 ZINC000587172913 KI Annotated Anodyne COC(=O)c1cc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc2cc1OC ZINC000587172972 KI Annotated Anodyne COC(=O)c1cc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc2cc1OC ZINC000587172973 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Br)ncc4[nH]2)cn3C2CC2)C1 ZINC000587172974 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Br)ncc4[nH]2)cn3C2CC2)C1 ZINC000587172975 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(Br)ccnc4[nH]2)cn3C2CC2)C1 ZINC000587172978 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(Br)ccnc4[nH]2)cn3C2CC2)C1 ZINC000587172979 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N(CC)CC)cc4[nH]2)cn3C2CC2)CC1 ZINC000587173070 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(OCCN(C)C)cc4[nH]2)cn3C2CC2)CC1 ZINC000587173125 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(Br)c4[nH]2)cn3C2CC2)C1 ZINC000587173132 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(Br)c4[nH]2)cn3C2CC2)C1 ZINC000587173133 KI Annotated Anodyne CN(C)C(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173134 KI Annotated Anodyne CN(C)C(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173135 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(CN5CCOCC5)cc4[nH]2)cn3C2CC2)C1 ZINC000587173141 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(CN5CCOCC5)cc4[nH]2)cn3C2CC2)C1 ZINC000587173142 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4cn(C5CC5)c5cc(N6CCCC[C@@H](N)C6)c(F)cc5c4=O)[nH]c3c2)NNC(=O)C1 ZINC000587173190 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4cn(C5CC5)c5cc(N6CCCC[C@H](N)C6)c(F)cc5c4=O)[nH]c3c2)NNC(=O)C1 ZINC000587173191 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173223 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173224 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(-n5cccn5)c(F)cc4[nH]2)cn3C2CC2)CC1 ZINC000587173386 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)NC(=O)CC5)cn3C2CC2)CC1 ZINC000587173400 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)NC(=O)CC5)cn3C2CC2)C1 ZINC000587173410 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)NC(=O)CC5)cn3C2CC2)C1 ZINC000587173411 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173428 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173429 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OC(F)(F)O5)cn3C2CC2)CC1 ZINC000587173463 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(Br)c4[nH]2)cn3C2CC2)C1 ZINC000587173486 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(Br)c4[nH]2)cn3C2CC2)C1 ZINC000587173487 KI Annotated Anodyne C[C@]1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1 ZINC000587173553 KI Annotated Anodyne C[C@@]1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1 ZINC000587173554 KI Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCCCO5)cn3C2CC2)C1 ZINC000587173611 KI Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCCCO5)cn3C2CC2)C1 ZINC000587173612 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173618 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173619 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173628 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173629 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc1-2 ZINC000587174175 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)nc1-2 ZINC000587174179 KI Annotated Anodyne Cc1cc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2cc1[N+](=O)[O-] ZINC000587175997 KI Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1 ZINC000587176003 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3c(F)cncc3Cl)nc1-2 ZINC000587176079 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc5c(F)cccc5c4N)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587176183 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1 ZINC000587176615 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(F)c(F)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176626 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cnc6ccccc6c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176661 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(Br)ccnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176673 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2c1 ZINC000587176706 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(F)cc(F)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176711 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(Br)c(O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176716 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc([N+](=O)[O-])c(Cl)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176717 KI Annotated Bother C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(F)c(F)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176718 KI Annotated Anodyne Cc1c(Br)cnc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc12 ZINC000587176720 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(Br)cc(C(=O)O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176727 KI Annotated Anodyne COc1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cc1C ZINC000587176745 KI Annotated Anodyne CCOC(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1 ZINC000587176859 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(Br)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176872 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cnc4c(F)cccc4c3N)nc1-2 ZINC000587176919 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176928 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(-n6cccn6)c(F)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176987 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(F)cnc(Cl)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177051 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6c(cc5[nH]4)OCCCO6)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177067 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc6ncccc6c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177069 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(F)c(F)c(F)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177078 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(S(=O)(=O)C(F)(F)F)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177100 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(C#N)cc(Cl)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177105 KI Annotated Mild C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(F)cnc(Br)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177132 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(Br)cnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177139 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(Br)ncc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177141 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(C(F)(F)F)cnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177276 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(F)c(F)c(F)c(F)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177287 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccnc(Br)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177292 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cncc(Br)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177296 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(C(F)(F)F)ncc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177297 KI Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2c1 ZINC000587177311 KI Annotated Anodyne COc1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cc1F ZINC000587177312 KI Annotated Anodyne Cc1cnc(Cl)c2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc12 ZINC000587177318 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5[nH]c(Cl)nc(C(F)(F)F)c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177345 KI Annotated Anodyne Cc1nc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2cc1Br ZINC000587177460 KI Annotated Anodyne CC(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1 ZINC000587177491 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(F)nc(N4CCCC4)c3)nc1-2 ZINC000587177763 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(S(=O)(=O)F)ccc3Cl)nc1-2 ZINC000587177799 KI Annotated Unstable Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(Br)cnc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587177815 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(Br)cnc3F)nc1-2 ZINC000587178231 KI Annotated Anodyne O=[N+]([O-])c1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1F ZINC000587178365 KI Annotated Bother FC(F)(F)c1ncc2nc(-c3cc(I)ccc3I)nc-2[nH]1 ZINC000587178399 KI Annotated Anodyne COC(=O)c1cc2[nH]c(-c3cc(I)ccc3I)nc2cc1OC ZINC000587178424 KI Annotated Anodyne Oc1nc(NCc2ccccc2)c2nc(-c3cc(I)ccc3I)nc-2[nH]1 ZINC000587178457 KI Annotated Anodyne COc1cc(OC)c2[nH]c(-c3cc(I)ccc3I)nc2c1 ZINC000587178496 KI Annotated Anodyne N#Cc1nc(Cl)cc2nc(-c3cc(I)ccc3I)[nH]c12 ZINC000587178521 KI Annotated Mild Ic1ccc(I)c(-c2nc3cc(I)cnc3[nH]2)c1 ZINC000587178620 KI Annotated Anodyne COc1cc(N)c(I)cc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587178629 KI Annotated Anodyne CN(C)CCOc1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 ZINC000587178634 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4cc(I)ccc4I)[nH]c3c2)NNC(=O)C1 ZINC000587178713 KI Annotated Anodyne Ic1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1I ZINC000587178780 KI Annotated Anodyne Ic1cnc2[nH]c(-c3ccc(I)c(I)c3)nc2c1 ZINC000587178790 KI Annotated Anodyne Ic1ccc(I)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 ZINC000587178822 KI Annotated Anodyne Ic1ccc(I)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 ZINC000587178841 KI Annotated Anodyne COC(=O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1OC ZINC000587178865 KI Annotated Anodyne N[C@H](N=O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 ZINC000587178875 KI Annotated Anodyne FC(F)(F)c1ncc2nc(-c3ccc(I)c(I)c3)nc-2[nH]1 ZINC000587178876 KI Annotated Anodyne N[C@@H](N=O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 ZINC000587178878 KI Annotated Anodyne Oc1nc(NCc2ccccc2)c2nc(-c3ccc(I)c(I)c3)nc-2[nH]1 ZINC000587178923 KI Annotated Anodyne N#Cc1nc(Cl)cc2nc(-c3ccc(I)c(I)c3)[nH]c12 ZINC000587178929 KI Annotated Mild COc1cc(OC)c2[nH]c(-c3ccc(I)c(I)c3)nc2c1 ZINC000587178949 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2c1 ZINC000587178956 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587179092 KI Annotated Anodyne O=C(O)c1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1F ZINC000587179093 KI Annotated Anodyne COc1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1OC ZINC000587179103 KI Annotated Anodyne O=C1CCc2cc3nc(-c4ccc(I)c(I)c4)[nH]c3cc2N1 ZINC000587179104 KI Annotated Anodyne O=[N+]([O-])c1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1[N+](=O)[O-] ZINC000587179123 KI Annotated Bother COC(=O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 ZINC000587179142 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(I)c(N)cc3OC)nc2c1 ZINC000587179168 KI Annotated Anodyne COc1cc(N)c(I)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587179242 KI Annotated Anodyne COC(=O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1OC ZINC000587179248 KI Annotated Anodyne O=C1CCc2cc3nc(-c4cc(I)ccc4I)[nH]c3cc2N1 ZINC000587179312 KI Annotated Anodyne Ic1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1I ZINC000587179333 KI Annotated Anodyne C=CCc1cccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587179348 KI Annotated Mild COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(I)c(N)cc4OC)[nH]c3c2)cc1 ZINC000587179367 KI Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Br)c(C(F)(F)F)cc2[nH]1 ZINC000587179398 KI Annotated Anodyne COc1cc(N)c(I)cc1-c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587179448 KI Annotated Anodyne N[C@H](N=O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 ZINC000587179482 KI Annotated Anodyne N[C@@H](N=O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 ZINC000587179484 KI Annotated Anodyne O=C(O)c1cc(F)cc2nc(-c3cc(I)ccc3I)[nH]c12 ZINC000587179501 KI Annotated Anodyne COC(=O)c1cccc2nc(-c3cc(I)ccc3I)[nH]c12 ZINC000587179504 KI Annotated Anodyne Oc1nc2cc3nc(-c4cc(I)ccc4I)[nH]c3cc2[nH]1 ZINC000587179548 KI Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(C(F)(F)F)cc(Br)cc2[nH]1 ZINC000587179549 KI Annotated Anodyne CC1=C(c2ccc3nc(-c4ccc(I)c(I)c4)[nH]c3c2)NNC(=O)C1 ZINC000587179562 KI Annotated Anodyne CCCCOc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1Br ZINC000587179618 KI Annotated Anodyne Cn1nc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(I)c1C(=O)O ZINC000587179662 KI Annotated Anodyne COc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1C ZINC000587179677 KI Annotated Anodyne CCc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587179696 KI Annotated Anodyne Cc1ccc(C)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12 ZINC000587179701 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(I)c2[nH]1 ZINC000587179751 KI Annotated Anodyne Cc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1C ZINC000587179763 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cnc3ccccc3c2[nH]1 ZINC000587179769 KI Annotated Anodyne CC(C)COc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1Br ZINC000587179797 KI Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587179820 KI Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587179905 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000587179949 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(Cl)c2[nH]1 ZINC000587179969 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 ZINC000587179993 KI Annotated Anodyne Cc1c(F)ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587180023 KI Annotated Anodyne N#Cc1cc(Cl)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587180064 KI Annotated Mild Cn1nc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c(I)c1C(=O)O ZINC000587180095 KI Annotated Anodyne CC(C)CCOc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Br ZINC000587180107 KI Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1 ZINC000587180152 KI Annotated Anodyne CCCCOc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Br ZINC000587180156 KI Annotated Anodyne Cc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1C ZINC000587180238 KI Annotated Anodyne Cc1cc(C)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587180261 KI Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12 ZINC000587180333 KI Annotated Anodyne COc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(I)c1 ZINC000587180361 KI Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(C(F)(F)F)c(Br)ccc2[nH]1 ZINC000587180373 KI Annotated Anodyne CC(C)(C)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2n1 ZINC000587180380 KI Annotated Anodyne COc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(I)c1 ZINC000587180396 KI Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)cc(C(F)(F)F)cc2[nH]1 ZINC000587180399 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(I)cc2[nH]1 ZINC000587180409 KI Annotated Anodyne CSc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180433 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Cl)nc(Cl)c2[nH]1 ZINC000587180438 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000587180454 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(Br)cc2[nH]1 ZINC000587180455 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587180512 KI Annotated Bother COc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1Cl ZINC000587180525 KI Annotated Anodyne Cn1nc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c(I)c1C(=O)O ZINC000587180532 KI Annotated Anodyne Cn1nc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c(I)c1C(=O)O ZINC000587180538 KI Annotated Anodyne Cn1nc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c(I)c1C(=O)O ZINC000587180645 KI Annotated Anodyne Cn1nc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c(I)c1C(=O)O ZINC000587180723 KI Annotated Anodyne CC(C)COc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Br ZINC000587180745 KI Annotated Anodyne CC(C)CCOc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1Br ZINC000587180755 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(Cl)c(Cl)cnc2[nH]1 ZINC000587180771 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(Cl)cnc(Cl)c2[nH]1 ZINC000587180772 KI Annotated Anodyne N#Cc1cc(Br)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587180782 KI Annotated Mild Cc1nc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2cc1Br ZINC000587180812 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000587180829 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587180863 KI Annotated Clean N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(C(F)(F)F)cnc2[nH]1 ZINC000587180895 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 ZINC000587180913 KI Annotated Bother Cc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180935 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 ZINC000587181085 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(Br)c2[nH]1 ZINC000587181104 KI Annotated Anodyne Cc1cc(F)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587181106 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587181152 KI Annotated Bother N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(C(F)(F)F)ncc2[nH]1 ZINC000587181189 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Cl)c(Cl)nc2[nH]1 ZINC000587181232 KI Annotated Anodyne Cc1cnc(Cl)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12 ZINC000587181238 KI Annotated Anodyne Cc1cccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587181311 KI Annotated Anodyne COc1cc(N)c(I)cc1-c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587181314 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc3ncccc3c2[nH]1 ZINC000587181326 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)Cc4cc(I)c(O)c(I)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587181332 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587181342 KI Annotated Anodyne Cc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1F ZINC000587181352 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(Cl)cc2[nH]1 ZINC000587181381 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587181412 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 ZINC000587181453 KI Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(F)c(F)c(F)c2[nH]1 ZINC000587181481 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2[nH]c(-c3c(I)cnn3[C@H](C)CC)nc2c1 ZINC000587181523 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2[nH]c(-c3c(I)cnn3[C@@H](C)CC)nc2c1 ZINC000587181524 KI Annotated Anodyne Cc1c(I)cnn1[C@@H](C)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587181751 KI Annotated Anodyne Cc1c(I)cnn1[C@H](C)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587181752 KI Annotated Anodyne Cc1c(I)cnn1[C@H](C)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587181809 KI Annotated Anodyne Cc1c(I)cnn1[C@@H](C)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587181810 KI Annotated Anodyne CC(C)CCOc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Br ZINC000587181881 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4nc(O)nc(O)c4I)[nH]c3cc21 ZINC000587181895 KI Annotated Anodyne CCCCCOc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Br ZINC000587181923 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)n3ncc(I)c3C)[nH]c2c1 ZINC000587182125 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)n3ncc(I)c3C)[nH]c2c1 ZINC000587182126 KI Annotated Anodyne CSc1sc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182152 KI Annotated Anodyne COc1cncc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3I)[nH]c12 ZINC000587182158 KI Annotated Anodyne CSc1sc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182177 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)n4ncc(I)c4C)[nH]c3c2)cc1 ZINC000587182226 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)n4ncc(I)c4C)[nH]c3c2)cc1 ZINC000587182227 KI Annotated Anodyne CSc1sc(-c2nc3ccc(CCO)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182327 KI Annotated Anodyne CSc1sc(-c2nc3c(S)nc(S)nc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182339 KI Annotated Anodyne CSc1sc(-c2nc3nc(Cl)c[nH]c-3n2)c(I)c1S(=O)(=O)C(C)C ZINC000587182343 KI Annotated Anodyne CSc1sc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182352 KI Annotated Anodyne CSc1sc(-c2nc3cnc(Cl)[nH]c-3n2)c(I)c1S(=O)(=O)C(C)C ZINC000587182387 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](C)n3ncc(I)c3C)nc2c1 ZINC000587182448 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](C)n3ncc(I)c3C)nc2c1 ZINC000587182449 KI Annotated Anodyne COc1nccc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3I)[nH]c12 ZINC000587182457 KI Annotated Anodyne CSc1sc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182495 KI Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)n1 ZINC000587182731 KI Annotated Anodyne O=C(O)c1cc2[nH]c(-c3nc(O)nc(O)c3I)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000587182781 KI Annotated Bother CSc1sc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(I)c1S(=O)(=O)C(C)C ZINC000587182782 KI Annotated Anodyne CSc1sc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182788 KI Annotated Anodyne CSc1sc(-c2nc3c(Cl)ncnc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182833 KI Annotated Anodyne CSc1sc(-c2nc3cccc(C(=O)O)c3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182933 KI Annotated Anodyne N[C@@H](Cc1ccc(I)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587183233 KI Annotated Anodyne N[C@H](Cc1ccc(I)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587183242 KI Annotated Anodyne COc1cc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3I)[nH]c2cn1 ZINC000587183357 KI Annotated Anodyne COc1ccc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3I)[nH]c2n1 ZINC000587183482 KI Annotated Anodyne CSc1sc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587183516 KI Annotated Bother CSc1sc(-c2nc3ccc(CO)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587183566 KI Annotated Anodyne CSc1sc(-c2nc3nc(Br)c[nH]c-3n2)c(I)c1S(=O)(=O)C(C)C ZINC000587183567 KI Annotated Anodyne N[C@@H](Cc1ccc(I)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587183665 KI Annotated Anodyne N[C@H](Cc1ccc(I)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587183666 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc2c1 ZINC000587183709 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3ccc(I)cc3)nc2c1 ZINC000587183710 KI Annotated Anodyne CC[C@@H](c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587184037 KI Annotated Anodyne CC[C@H](c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587184038 KI Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)n1 ZINC000587184486 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)Cc3ccc(I)cc3)nc1-2 ZINC000587184689 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)Cc3ccc(I)cc3)nc1-2 ZINC000587184691 KI Annotated Anodyne CC[C@@H](c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587185027 KI Annotated Anodyne CC[C@H](c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587185028 KI Annotated Anodyne O=C(O)c1cc2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000587185070 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cncc(I)c3)nc1-2 ZINC000587185089 KI Annotated Anodyne CCCCCOc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Br ZINC000587185412 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c2o1 ZINC000587185421 KI Annotated Anodyne CCCCOc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Br ZINC000587185562 KI Annotated Anodyne CC(C)CCOc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Br ZINC000587185568 KI Annotated Anodyne CC[C@H](c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587185637 KI Annotated Anodyne CC[C@@H](c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587185643 KI Annotated Anodyne CC(C)CCOc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Br ZINC000587185677 KI Annotated Anodyne CCCCOc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Br ZINC000587185703 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2o1 ZINC000587185854 KI Annotated Anodyne O=C(O)c1nn(Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1I ZINC000587185869 KI Annotated Anodyne Brc1cnc(Br)c2[nH]c(-c3ccc4ncc(I)n4c3)nc12 ZINC000587185913 KI Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)n1 ZINC000587185920 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c(N)ccnc4[nH]3)c2o1 ZINC000587185992 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)c2o1 ZINC000587186024 KI Annotated Anodyne CC[C@H](c1nc2c(I)cnc(Cl)c2[nH]1)n1cc(I)c(C)n1 ZINC000587186074 KI Annotated Anodyne CC[C@@H](c1nc2c(I)cnc(Cl)c2[nH]1)n1cc(I)c(C)n1 ZINC000587186075 KI Annotated Anodyne CC[C@H](c1nc2cc(C(=O)OC)cc(Br)c2[nH]1)n1cc(I)c(C)n1 ZINC000587186153 KI Annotated Anodyne CC[C@@H](c1nc2cc(C(=O)OC)cc(Br)c2[nH]1)n1cc(I)c(C)n1 ZINC000587186154 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccnc(N)c4[nH]3)c2o1 ZINC000587186306 KI Annotated Anodyne O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3nccnc3I)[nH]c2c1 ZINC000587186324 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccc(C(=O)NN)cc4[nH]3)c2o1 ZINC000587186414 KI Annotated Reactive O=C(O)c1nn(Cc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1I ZINC000587186484 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4ccc(I)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587186517 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)Cc4ccc(I)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587186518 KI Annotated Anodyne CCCCCOc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Br ZINC000587186535 KI Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1I ZINC000587186539 KI Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)n1 ZINC000587186587 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cc(N)ncc4[nH]3)c2o1 ZINC000587186639 KI Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 ZINC000587186675 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccc(-n5cnnn5)cc4[nH]3)c2o1 ZINC000587186808 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c2o1 ZINC000587186810 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2o1 ZINC000587186860 KI Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c(O)nc(S)nc4[nH]3)c2o1 ZINC000587186884 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C(C#N)=C\c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587186929 KI Annotated Reactive Cc1c(NS(=O)(=O)c2ccc3nc(/C(C#N)=C/c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587186930 KI Annotated Reactive Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc4ncc(I)n4c3)nc1-2 ZINC000587187418 KI Annotated Anodyne Clc1ncc(I)c2nc(-c3ccc4ncc(I)n4c3)[nH]c12 ZINC000587187917 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@H](C)N(C)C)[nH]c3cc21 ZINC000587189228 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@@H](C)N(C)C)[nH]c3cc21 ZINC000587189229 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587189498 KI Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587189507 KI Annotated Mild C[C@H](Oc1ccc(C#N)cc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587191452 KI Annotated Mild C[C@@H](Oc1ccc(C#N)cc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587191458 KI Annotated Mild C#CCN(Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587193084 KI Annotated Mild C#CCN(Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587193186 KI Annotated Mild CN(CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587193476 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCN(CCC(=O)O)Cc3ccccc3)nc1-2 ZINC000587193684 KI Annotated Anodyne CN(CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587194142 KI Annotated Anodyne CN(CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587194402 KI Annotated Anodyne CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587194597 KI Annotated Anodyne CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587194598 KI Annotated Anodyne O=C(O)CN(Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195013 KI Annotated Clean CC(C)(C)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587195186 KI Annotated Clean O=C(O)CN(Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195273 KI Annotated Clean O=C(O)CN(Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195324 KI Annotated Clean O=C(O)CN(Cc1nc2cc(Br)cc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195329 KI Annotated Clean O=C(O)CN(Cc1nc2cc(Cl)cc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195580 KI Annotated Clean O=C(O)CN(Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195663 KI Annotated Clean O=C(O)CN(Cc1nc2cc(Br)c(Br)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195699 KI Annotated Clean CC(C)(C)c1cccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587195735 KI Annotated Clean O=C(O)CN(Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195900 KI Annotated Clean O=C(O)CN(Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195971 KI Annotated Clean COC(=O)c1ccc(Oc2ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c3c2)cc1 ZINC000587195980 KI Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)c4ccc(N(C)C)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587196098 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)c4ccc(N(C)C)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587196099 KI Annotated Anodyne O=C(O)CN(Cc1nc2cc(Cl)c(Cl)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196341 KI Annotated Clean O=C(O)CN(Cc1nc2cc(Cl)cc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196347 KI Annotated Clean O=C(O)CN(Cc1nc2cccc(OCc3ccccc3)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196366 KI Annotated Clean CCCOc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1Br ZINC000587196386 KI Annotated Clean Cc1c(Br)cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1C ZINC000587196438 KI Annotated Clean Nc1ccc(Oc2ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c3c2)cc1 ZINC000587196454 KI Annotated Clean O=C(O)CN(Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196711 KI Annotated Clean COc1ccc(NS(=O)(=O)c2ccc3nc(CN(C[C@@H]4CCCO4)C(=O)OC(C)(C)C)[nH]c3c2)cc1 ZINC000587196817 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CN(C[C@H]4CCCO4)C(=O)OC(C)(C)C)[nH]c3c2)cc1 ZINC000587196820 KI Annotated Anodyne O=C(O)CN(Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196825 KI Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc(CN(C[C@@H]4CCCO4)C(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587196831 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CN(C[C@H]4CCCO4)C(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587196836 KI Annotated Anodyne O=C(O)CN(Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196878 KI Annotated Clean CC(C)Oc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1Br ZINC000587196893 KI Annotated Clean O=C(O)CN(Cc1nc2c(Br)ccc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196913 KI Annotated Clean CC(C)(C)OC(=O)N(Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C[C@H]1CCCO1 ZINC000587197176 KI Annotated Anodyne CC(C)(C)OC(=O)N(Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C[C@@H]1CCCO1 ZINC000587197179 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1 ZINC000587197479 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1 ZINC000587197481 KI Annotated Anodyne C[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587199353 KI Annotated Anodyne O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1)OCc1ccccc1 ZINC000587201995 KI Annotated Anodyne O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1)OCc1ccccc1 ZINC000587201996 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202374 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202390 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202391 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202392 KI Annotated Anodyne CC1=C(c2ccc3nc([C@@H](CC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 ZINC000587202550 KI Annotated Anodyne CC1=C(c2ccc3nc([C@H](CC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 ZINC000587202554 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202575 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202576 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202577 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202578 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(I)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202792 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(I)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202800 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(I)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202802 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(I)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202807 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202813 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(SC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202823 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202826 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202828 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202830 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(SC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202838 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(SC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202841 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(SC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202845 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3ncccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202991 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3ncccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202992 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3ncccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202993 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3ncccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202994 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203063 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203067 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203068 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203071 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c3cc21 ZINC000587203095 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c3cc21 ZINC000587203097 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)ccc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203217 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)ccc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203218 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)ccc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203219 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)ccc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203220 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203232 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203236 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203237 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203238 KI Annotated Anodyne CCc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587203253 KI Annotated Anodyne CCc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587203254 KI Annotated Anodyne CCc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587203255 KI Annotated Anodyne CCc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587203256 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203265 KI Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203269 KI Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203270 KI Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203271 KI Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203278 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203279 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203282 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203284 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203322 KI Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203323 KI Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203324 KI Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203325 KI Annotated Mild C=C(NC(C)=O)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587203326 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203599 KI Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203600 KI Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203601 KI Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203602 KI Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203657 KI Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203658 KI Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203659 KI Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203660 KI Annotated Mild C=CCc1cccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c12 ZINC000587204053 KI Annotated Mild C=CCc1cccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c12 ZINC000587204055 KI Annotated Mild C=CCc1cccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c12 ZINC000587204056 KI Annotated Mild C=CCc1cccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c12 ZINC000587204057 KI Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204060 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204061 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204062 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204064 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204066 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204067 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204069 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204071 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(Cl)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204073 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(Cl)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204075 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(Cl)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204076 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(Cl)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204078 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204082 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204084 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204087 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204089 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204090 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204091 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204092 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204093 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)c(F)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204109 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)c(F)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204110 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)c(F)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204112 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)c(F)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204114 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204427 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204429 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204433 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204436 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)c(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204506 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)c(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204507 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)c(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204508 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)c(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204510 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204513 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204521 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204523 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204526 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204560 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204563 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204566 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204568 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204569 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204572 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204573 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204574 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)c(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204778 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)c(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204779 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)c(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204780 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)c(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204781 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204804 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204805 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204806 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204807 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204843 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204844 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204845 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204846 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204914 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204915 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204916 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204917 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)c(C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204989 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)c(C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204990 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)c(C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204991 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)c(C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204992 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205026 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205029 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205031 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205033 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3nc(C)ccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205046 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3nc(C)ccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205047 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3nc(C)ccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205048 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3nc(C)ccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205049 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205265 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205266 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205267 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205268 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205285 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205286 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205287 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205288 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205299 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205300 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205301 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205302 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205303 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205304 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205305 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205306 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)CCCC3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205474 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)CCCC3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205476 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)CCCC3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205478 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)CCCC3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205479 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)c(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205481 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)c(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205484 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)c(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205485 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)c(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205487 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205518 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205523 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205524 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205525 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205528 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205529 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205530 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205533 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)c(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205550 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)c(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205551 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)c(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205552 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)c(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205553 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205562 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205564 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205566 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205570 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(I)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205571 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(I)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205572 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(I)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205573 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(I)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205574 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205751 KI Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205754 KI Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205755 KI Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205757 KI Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205825 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205828 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205829 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205831 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205832 KI Annotated Clean CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205835 KI Annotated Clean CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205836 KI Annotated Clean CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205837 KI Annotated Clean CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205858 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205866 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205868 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205870 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205895 KI Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205899 KI Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205901 KI Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205903 KI Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206091 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206093 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206096 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206098 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206231 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206241 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206245 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206250 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)c(Br)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206283 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)c(Br)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206285 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)c(Br)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206287 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)c(Br)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206289 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206552 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206553 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206554 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206556 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206559 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206560 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206561 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206562 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@H](O)C2 ZINC000587206848 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@H](O)C2 ZINC000587206853 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@@H](O)C2 ZINC000587206863 KI Annotated Anodyne C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)-c1ccccc1C5=O)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@@H](O)C2 ZINC000587206869 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206897 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206905 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206907 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206909 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206976 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206979 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206981 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206984 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc3ccccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207002 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc3ccccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207005 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc3ccccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207009 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc3ccccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207015 KI Annotated Anodyne CC(=O)N[C@H](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)c1ccc(C)cc1 ZINC000587207796 KI Annotated Anodyne CC(=O)N[C@@H](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)c1ccc(C)cc1 ZINC000587207797 KI Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCc3c2nc2cccc4c2c3-c2ccccc2C4=O)c([N+](=O)[O-])c1 ZINC000587208592 KI Annotated Bother CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)CCc3c2nc2cccc4c2c3-c2ccccc2C4=O)c([N+](=O)[O-])c1 ZINC000587208595 KI Annotated Bother O=C1c2ccccc2-c2cc(-c3cccc(S(=O)(=O)N4CCN(C(=O)CCl)CC4)c3)nc3cccc1c23 ZINC000587209164 KI Annotated Reactive CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](c3c(C)nc4cccc5c4c3-c3ccccc3C5=O)[C@@]2(C)[C@@]12CO2 ZINC000587209969 KI Annotated Anodyne CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)nc2cccc3c2c1CC3 ZINC000587211174 KI Annotated Anodyne CCCCCCc1nc2cccc3c2c(c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)CC3 ZINC000587211244 KI Annotated Anodyne O=C(O)CN(CC(=O)N1CCN(c2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)CC1)c1ccccc1 ZINC000587211632 KI Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CCc1cc2c3c(cccc3n1)CC2 ZINC000587216748 KI Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CCc1cc2c3c(cccc3n1)CC2 ZINC000587216749 KI Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)Cc1c(C)nc2cccc3c2c1CC3 ZINC000587216903 KI Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)Cc1c(C)nc2cccc3c2c1CC3 ZINC000587216904 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000587217413 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000587217417 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587218022 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587218023 KI Annotated Anodyne CC1=C(c2ccc3nc([C@H](CCC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 ZINC000587218363 KI Annotated Anodyne CC1=C(c2ccc3nc([C@@H](CCC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 ZINC000587218368 KI Annotated Anodyne CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3cc21 ZINC000587222866 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3cc21 ZINC000587222870 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3cc21 ZINC000587222874 KI Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3cc21 ZINC000587222878 KI Annotated Clean CCOC(=O)CNc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587223742 KI Annotated Anodyne COc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1OCC(=O)NC(C)C ZINC000587225163 KI Annotated Anodyne CCCCCOc1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2cc1Br ZINC000587226618 KI Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000587226689 KI Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 ZINC000587227450 KI Annotated Anodyne O=C(Cc1ccccc1)NCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587227880 KI Annotated Anodyne CCCOc1cc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2cc1Br ZINC000587229453 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 ZINC000587229870 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587229940 KI Annotated Anodyne CCCCOc1cc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2cc1Br ZINC000587230189 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(C)(C)C)cc2[nH]1 ZINC000587230264 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587230315 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 ZINC000587230323 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587230349 KI Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c3c2)cc1 ZINC000587230368 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1 ZINC000587230510 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Br)ccc(Br)c3[nH]2)c1 ZINC000587230600 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 ZINC000587230604 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 ZINC000587230685 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 ZINC000587230831 KI Annotated Clean CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(Cl)c2[nH]1 ZINC000587230864 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 ZINC000587230998 KI Annotated Anodyne CCNC(=O)CCc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587231059 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)c1 ZINC000587231131 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(C)(C)C)c2[nH]1 ZINC000587231140 KI Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587231279 KI Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587231283 KI Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587231284 KI Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587231286 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1 ZINC000587231344 KI Annotated Anodyne CCCOc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1Br ZINC000587231413 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(Br)c2[nH]1 ZINC000587231618 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(Cl)c2[nH]1 ZINC000587231626 KI Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c4c3)o2)cc1 ZINC000587231627 KI Annotated Anodyne COC(=O)c1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c(F)c1Nc1ccccc1 ZINC000587231635 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 ZINC000587231883 KI Annotated Anodyne CC(C)Oc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1Br ZINC000587231904 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC000587231932 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000587231933 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(SC(F)(F)F)cc2[nH]1 ZINC000587231936 KI Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 ZINC000587231963 KI Annotated Anodyne Cc1c(Br)cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1C ZINC000587232011 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 ZINC000587232286 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)c1 ZINC000587232316 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1 ZINC000587232495 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 ZINC000587232513 KI Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 ZINC000587232550 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CCC[C@@H]4NC(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587232915 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CCC[C@H]4NC(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587232969 KI Annotated Anodyne CC(=O)NC1(c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)CCC(C)CC1 ZINC000587233754 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(=O)CC4)[nH]c3c2)cc1 ZINC000587234188 KI Annotated Anodyne CC(=O)NC1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)CCC(C)CC1 ZINC000587234406 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c2c1 ZINC000587234799 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(=O)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587234848 KI Annotated Anodyne CC(C)(C)OC(=O)NC1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)CCC(O)CC1 ZINC000587237245 KI Annotated Anodyne NNC(=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)[nH]c2c1 ZINC000587237324 KI Annotated Reactive O=C(NC1(c2nc3cnnc(O)c3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 ZINC000587237326 KI Annotated Anodyne NS(=O)(=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)[nH]c2c1 ZINC000587237376 KI Annotated Anodyne N#Cc1nc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)[nH]c2nc1C#N ZINC000587237386 KI Annotated Mild N=c1[nH]c2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)nc-2c(Cl)[nH]1 ZINC000587237397 KI Annotated Anodyne Nc1nccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)[nH]c12 ZINC000587237442 KI Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5(NC(=O)OC(C)(C)C)CCC(O)CC5)[nH]c4c3)cc2)CC1 ZINC000587237531 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)[nH]c2c1 ZINC000587237600 KI Annotated Anodyne O=C(NC1(c2nc3c(O)ncnc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 ZINC000587237738 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(O)CC4)[nH]c3c2)cc1 ZINC000587237748 KI Annotated Anodyne Nc1cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)[nH]c2cn1 ZINC000587237911 KI Annotated Anodyne NS(=O)(=O)c1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)[nH]c12 ZINC000587238102 KI Annotated Anodyne O=C(NC1(c2nc3c(O)nc(S)nc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 ZINC000587238224 KI Annotated Anodyne O=C(NC1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 ZINC000587238257 KI Annotated Anodyne O=C(NC1(c2nc3ccc(-n4cnnn4)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 ZINC000587238362 KI Annotated Anodyne O=C1COc2cc3[nH]c(C4(NC(=O)OCC5c6ccccc6-c6ccccc65)CCOCC4)nc3cc2N1 ZINC000587239063 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C ZINC000587239447 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C ZINC000587239448 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C ZINC000587239450 KI Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000587239451 KI Annotated Anodyne O=C(NC1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 ZINC000587239550 KI Annotated Anodyne O=C(NC1(c2nc3c(S)nc(S)nc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 ZINC000587239639 KI Annotated Anodyne O=C(NC1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 ZINC000587239717 KI Annotated Anodyne Cc1cccc(NC(=O)Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1C ZINC000587239726 KI Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 ZINC000587240242 KI Annotated Anodyne CCc1ccccc1NC(=O)c1nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2[nH]1 ZINC000587240437 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 ZINC000587240480 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 ZINC000587240481 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 ZINC000587240482 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 ZINC000587240483 KI Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2c1 ZINC000587240488 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 ZINC000587240808 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 ZINC000587240809 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 ZINC000587240810 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 ZINC000587240811 KI Annotated Anodyne CC(=O)Nc1cccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000587242164 KI Annotated Anodyne COC(=O)Nc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587243214 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C/C(=O)Nc3ccccc3)nc1-2 ZINC000587243481 KI Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C\C(=O)Nc3ccccc3)nc1-2 ZINC000587243484 KI Annotated Anodyne C=CC(=O)Nc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587244699 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H]4CC[C@@H]4N)[nH]c3cc21 ZINC000587247002 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4c[nH]ccc4=N)[nH]c3cc21 ZINC000587248709 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc5cc(N)ccc5o4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587252199 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4ncc(N)cn4)nc3cc21 ZINC000587252859 KI Annotated Anodyne Nc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c2ccccc2n1 ZINC000587253455 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(Cc4ccc(N)nc4)[nH]c3cc21 ZINC000587254521 KI Annotated Anodyne Nc1ncc(-c2cccc(-c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)c2)cn1 ZINC000587255047 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CC4CC(N)C4)[nH]c3cc21 ZINC000587255201 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](N)C4CC4)[nH]c3cc21 ZINC000587255575 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587255987 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 ZINC000587255988 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)O ZINC000587256822 KI Annotated Anodyne CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587256942 KI Annotated Bother CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257019 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccnc(O)c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257140 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc(C(=O)OC)nc2[nH]1)C(=O)O ZINC000587257154 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cncnc2[nH]1)C(=O)O ZINC000587257167 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc(C(=O)OC)ncc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257171 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2ncc[nH]c-2n1 ZINC000587257173 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cnncc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257256 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257279 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(N)ccnc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257283 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cnncc2[nH]1 ZINC000587257286 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cncnc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257299 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2ncc[nH]c-2n1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257313 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2nc(C#N)c(C#N)nc2[nH]1 ZINC000587257317 KI Annotated Mild CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)ncnc2[nH]1 ZINC000587257332 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccnc(O)c2[nH]1)C(=O)O ZINC000587257341 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(C(=O)NN)cc2[nH]1 ZINC000587257343 KI Annotated Reactive CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cnnc(O)c2[nH]1 ZINC000587257358 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cnnc(O)c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257367 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cccc(C(N)=O)c2[nH]1)C(=O)O ZINC000587257368 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc(C(=O)OC)ncc2[nH]1)C(=O)O ZINC000587257389 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2ccnc(N)c2[nH]1 ZINC000587257397 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257406 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cncnc2[nH]1 ZINC000587257423 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccnc(N)c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257427 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(C(N)=O)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257441 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc(N)ncc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257444 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2nc(C#N)c(C#N)nc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257451 KI Annotated Mild CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c(N)ccnc2[nH]1)C(=O)O ZINC000587257458 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)O ZINC000587257463 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257484 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cccc(S(N)(=O)=O)c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257496 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257503 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)O ZINC000587257512 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)O ZINC000587257530 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cc(N)ncc2[nH]1 ZINC000587257567 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(S(N)(=O)=O)cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257583 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(C(=O)OC)ccnc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257606 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2ccnc(N)c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257637 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cnncc2[nH]1)C(=O)O ZINC000587257655 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc(N)ncc2[nH]1)C(=O)O ZINC000587257657 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc(N)c(N)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257707 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cncnc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257725 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)ncnc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257730 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccnc(N)c2[nH]1)C(=O)O ZINC000587257739 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c(C(=O)OC)ccnc2[nH]1)C(=O)O ZINC000587257742 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)O ZINC000587257755 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)O ZINC000587257758 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257806 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587257838 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(C(=O)OC)nc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257862 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257871 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(C(=O)NN)cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257879 KI Annotated Reactive CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc(C(N)=O)cc2[nH]1)C(=O)O ZINC000587257885 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cc(N)ncc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257973 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587257983 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000587258004 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)nc(S)nc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587258089 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)nc(S)nc2[nH]1 ZINC000587258097 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587258109 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)O ZINC000587258164 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cnncc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587258196 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc(N)c(N)cc2[nH]1)C(=O)O ZINC000587258197 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cccc(C(N)=O)c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587258200 KI Annotated Anodyne N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cccc(C(=O)O)c2[nH]1 ZINC000587258910 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 ZINC000587258919 KI Annotated Mild COC(=O)c1cccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587258945 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cccc([N+](=O)[O-])c2[nH]1 ZINC000587258976 KI Annotated Mild NC(=O)c1cccc(C[C@H](N)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 ZINC000587259310 KI Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](N)Cc4cccc(C(N)=O)c4)[nH]c3cc21 ZINC000587259359 KI Annotated Anodyne N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 ZINC000587259384 KI Annotated Mild CC1=C(c2ccc3nc([C@@H](N)CCCN=C(NC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 ZINC000587259409 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)O)cc2[nH]1 ZINC000587259422 KI Annotated Mild COC(=O)c1cc2[nH]c([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2cc1OC ZINC000587259428 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cccc(O)c2[nH]1 ZINC000587259433 KI Annotated Mild N#Cc1cc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1C#N ZINC000587259442 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 ZINC000587259453 KI Annotated Mild N#Cc1nc(Cl)cc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587259456 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 ZINC000587259460 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 ZINC000587259462 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 ZINC000587259463 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc(F)cnc2[nH]1 ZINC000587259510 KI Annotated Mild Cc1cncc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587259533 KI Annotated Mild Cc1ccnc2[nH]c([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 ZINC000587259538 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000587259714 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 ZINC000587259774 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(CCO)cc2[nH]1 ZINC000587259827 KI Annotated Mild CCS(=O)(=O)c1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587259834 KI Annotated Mild Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)nc1-2 ZINC000587259844 KI Annotated Anodyne N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(CO)cc2[nH]1 ZINC000587259847 KI Annotated Mild Cc1cnc2[nH]c([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1 ZINC000587259861 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 ZINC000587259887 KI Annotated Mild COC(=O)c1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587259913 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587259983 KI Annotated Anodyne CN(C)C(=O)c1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587259994 KI Annotated Mild Cc1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 ZINC000587259997 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc3cn[nH]c3cc2[nH]1 ZINC000587260010 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3 ZINC000587260024 KI Annotated Mild COC(=O)c1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1OC ZINC000587260027 KI Annotated Mild Cc1nccc2[nH]c([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 ZINC000587260047 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2nc(Br)c[nH]c-2n1 ZINC000587260106 KI Annotated Mild N#Cc1cccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587260172 KI Annotated Mild N#Cc1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587260346 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(O)cc2[nH]1 ZINC000587260364 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCO3 ZINC000587260483 KI Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 ZINC000587260495 KI Annotated Mild COc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c(OC)c([N+](=O)[O-])c1 ZINC000587261018 KI Annotated Bother Cc1cc(C#Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1[N+](=O)[O-] ZINC000587261817 KI Annotated Mild O=CC(C=O)c1ccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000587261819 KI Annotated Mild Cc1ccc([N+](=O)[O-])c(OCCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000587262148 KI Annotated Bother COCCNc1ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1[N+](=O)[O-] ZINC000587262295 KI Annotated Bother CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587262641 KI Annotated Bother CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587262654 KI Annotated Bother NC(=O)c1cc(N2CCC(c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)CC2)ccc1[N+](=O)[O-] ZINC000587262879 KI Annotated Bother C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)[C@@H]1C[N+](=O)[O-] ZINC000587263040 KI Annotated Bother C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)[C@H]1C[N+](=O)[O-] ZINC000587263041 KI Annotated Bother C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)[C@H]1C[N+](=O)[O-] ZINC000587263042 KI Annotated Bother C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)[C@@H]1C[N+](=O)[O-] ZINC000587263043 KI Annotated Bother NC(=O)c1cc(N2CCC(c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)CC2)ccc1[N+](=O)[O-] ZINC000587263138 KI Annotated Bother C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587264076 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587264688 KI Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587264698 KI Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587264702 KI Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587264705 KI Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587264898 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587264911 KI Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587264928 KI Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587264930 KI Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587264931 KI Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587264932 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4ccccc4cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587264977 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587265153 KI Annotated Bother Cc1cc(Br)cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265420 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Br)cc(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265422 KI Annotated Bother Cc1cc(Br)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000587265436 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)c(Cl)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587265497 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587265504 KI Annotated Bother Cc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1Cl ZINC000587265611 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Br)c(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265625 KI Annotated Bother N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587265799 KI Annotated Bother CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587265912 KI Annotated Bother CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587265916 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)cc1 ZINC000587265932 KI Annotated Bother Cc1c(Cl)ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265973 KI Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587266122 KI Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587266139 KI Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587266141 KI Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587266144 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(F)cc(Br)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266315 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc(C(F)(F)F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266386 KI Annotated Bother COCCOc1ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1[N+](=O)[O-] ZINC000587266470 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)cc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266616 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(F)c(Br)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266618 KI Annotated Bother CC(C)(C)c1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587266656 KI Annotated Bother Cc1c(Br)cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1C ZINC000587266694 KI Annotated Bother CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCOCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[nH]c4c3)cc2)CC1 ZINC000587266716 KI Annotated Bother CC(C)(C)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266770 KI Annotated Bother Cc1c(Br)ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587266771 KI Annotated Bother O=C(c1ccccc1)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266816 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Br)c(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266882 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c4cccnc4c4ncccc4c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266890 KI Annotated Bother Nc1ccc(Oc2ccc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)cc1 ZINC000587266986 KI Annotated Clean O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Br)cnc(Br)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266998 KI Annotated Bother Cc1cc(Cl)cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587267010 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc1-2 ZINC000587267034 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(C(F)(F)F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267107 KI Annotated Bother Cc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1Br ZINC000587267109 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587267130 KI Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587267148 KI Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587267149 KI Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587267151 KI Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587267152 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Br)c(F)c(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587267312 KI Annotated Bother COC(=O)c1ccc(Oc2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)cc1 ZINC000587267317 KI Annotated Bother COC(=O)c1ccc(Oc2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)cc1 ZINC000587267320 KI Annotated Bother COC(=O)c1ccc(Oc2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)cc1 ZINC000587267321 KI Annotated Bother COC(=O)c1ccc(Oc2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)cc1 ZINC000587267322 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267361 KI Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)c(F)c(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587267373 KI Annotated Bother Nc1ncc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1[N+](=O)[O-] ZINC000587267718 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc1-2 ZINC000587269226 KI Annotated Bother N[C@@H](CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000587269391 KI Annotated Bother N[C@@H](CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000587269401 KI Annotated Bother O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(I)cnc(Cl)c3[nH]2)CC1 ZINC000587269684 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc([N+](=O)[O-])ccc4N4CCCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587269953 KI Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCc3cccc([N+](=O)[O-])c3)nc1-2 ZINC000587270397 KI Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587270541 KI Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc(C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)[nH]c3c2)cc1 ZINC000587270632 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2c1 ZINC000587270804 KI Annotated Bother COC(=O)c1cc2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000587271023 KI Annotated Bother N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000587271086 KI Annotated Bother CCCCCCCCOc1cc2nc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@H](C)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587272316 KI Annotated Mild CCCCCCCCOc1cc2nc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587272317 KI 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(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272720 KI Annotated Reactive 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(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272722 KI Annotated Reactive CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(Cn4c([N+](=O)[O-])cnc4C)[nH]c3cc21 ZINC000587272745 KI Annotated Bother Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587272778 KI Annotated Bother CCCCCCCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O)[nH]c2cc1Br ZINC000587272854 KI Annotated Mild CCCCCCCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H](C)O)[nH]c2cc1Br ZINC000587272856 KI Annotated Mild Cc1c(C(=O)c2c(CO)oc3cc(Br)cnc23)nnn1Cc1ccc(Br)cc1 ZINC000587273153 KI Annotated Anodyne CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc([C@H]4O[C@@H](OCCn5c([N+](=O)[O-])cnc5C)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c3cc21 ZINC000587273506 KI Annotated Clean O=C(Cl)CCOCC(COCCC(=O)Cl)(COCCC(=O)Cl)COCCC(=O)c1c(CO)oc2cc(Br)cnc12 ZINC000587273725 KI Annotated Reactive O=C(Cl)[C@H](Br)CC[C@@H](Br)C(=O)c1c(CO)oc2cc(Br)cnc12 ZINC000587274078 KI Annotated Reactive O=C(c1c(CO)oc2cc(Br)cnc12)[C@@H](Br)CC[C@@H](Br)C(=O)Cl ZINC000587274080 KI Annotated Reactive O=C(Cl)[C@@H](Br)CC[C@@H](Br)C(=O)c1c(CO)oc2cc(Br)cnc12 ZINC000587274082 KI Annotated Reactive O=C(Cl)[C@@H](Br)CC[C@H](Br)C(=O)c1c(CO)oc2cc(Br)cnc12 ZINC000587274083 KI Annotated Reactive CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c21 ZINC000587274326 KI Annotated Clean CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc([N+](=O)[O-])nn4C)[nH]c3cc21 ZINC000587274376 KI Annotated Bother O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1c(CO)oc2cc(Br)cnc12 ZINC000587275469 KI Annotated Bother O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])c1c(CO)oc2cc(Br)cnc12 ZINC000587275963 KI Annotated Bother Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)c3c(CO)oc4cc(Br)cnc34)cc2n1 ZINC000587276238 KI Annotated Anodyne O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1c(CO)oc2cc(Br)cnc12 ZINC000587277029 KI Annotated Anodyne Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)c3c(CO)oc4cc(Br)cnc34)c2n1 ZINC000587277081 KI Annotated Anodyne N#Cc1ccc2c(C(=O)CCOCC(COCCC(=O)Cl)(COCCC(=O)Cl)COCCC(=O)Cl)coc2c1 ZINC000587279208 KI Annotated Reactive O=C(Cl)CCOCC(COCCC(=O)Cl)(COCCC(=O)Cl)COCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 ZINC000587280045 KI Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cccc(Br)c1 ZINC000587281290 KI Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cccc(Br)c1 ZINC000587281291 KI Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2ccc(OCc4ccccc4)c4nc(O)ccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587281389 KI Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc(OCc4ccccc4)c4nc(O)ccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587281392 KI Annotated Reactive COc1cc(C)c([C@]2(c3c(OC)ccc(Br)c3C)Oc3cc(O[C@@H]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(OC)c1OC ZINC000587282170 KI Annotated Anodyne COc1cc(C)c([C@@]2(c3c(OC)ccc(Br)c3C)Oc3cc(O[C@@H]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(OC)c1OC ZINC000587282178 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2oc4ccccc4c2CBr)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282257 KI Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2oc4ccccc4c2CBr)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282258 KI Annotated Reactive Cc1noc2nc(C3CC3)cc(C(=O)OC[C@]3(c4ccc(Br)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587282401 KI Annotated Anodyne Cc1noc2nc(C3CC3)cc(C(=O)OC[C@@]3(c4ccc(Br)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587282402 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCN2CCN(c4cccc(Cl)c4)CC2)(c2ccc(Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282543 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCN2CCN(c4cccc(Cl)c4)CC2)(c2ccc(Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282544 KI Annotated Anodyne Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CCC1=CCCCC1 ZINC000587282739 KI Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CCC1=CCCCC1 ZINC000587282743 KI Annotated Reactive C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](Br)[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 ZINC000587283330 KI Annotated Reactive C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](Br)[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 ZINC000587283336 KI Annotated Reactive Cc1ccc(-n2c(C)cc([C@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)cc1C ZINC000587284090 KI Annotated Reactive Cc1ccc(-n2c(C)cc([C@@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)cc1C ZINC000587284092 KI Annotated Reactive Cc1nn(CC[C@@]2(c3ccc(Cl)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)c(C)c1Cl ZINC000587284559 KI Annotated Anodyne Cc1nn(CC[C@]2(c3ccc(Cl)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)c(C)c1Cl ZINC000587284831 KI Annotated Anodyne CCOC(=O)/C=C\c1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587284998 KI Annotated Anodyne CCOC(=O)/C=C/c1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587285001 KI Annotated Anodyne CCOC(=O)/C=C\c1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587285003 KI Annotated Anodyne CCOC(=O)/C=C/c1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587285004 KI Annotated Anodyne Cc1ccc(-n2c(C)c(Br)c3c2CCC[C@@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587286675 KI Annotated Anodyne Cc1ccc(-n2c(C)c(Br)c3c2CCC[C@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587286677 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCN2CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC2)(c2ccc4nc(O)oc4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287398 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCN2CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC2)(c2ccc4nc(O)oc4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287404 KI Annotated Anodyne CSC(SC)=C(C#N)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287844 KI Annotated Reactive CSC(SC)=C(C#N)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287852 KI Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000587287921 KI Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000587287925 KI Annotated Reactive CCOC(=O)c1sc(Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)nc1C(F)(F)F ZINC000587288323 KI Annotated Anodyne CCOC(=O)c1sc(Nc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)nc1C(F)(F)F ZINC000587288324 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2nc4ccccc4o2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288333 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2nc4ccccc4o2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288334 KI Annotated Anodyne C[C@@]1(c2cnc(Nc3ccccc3C(F)(F)F)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288342 KI Annotated Anodyne C[C@]1(c2cnc(Nc3ccccc3C(F)(F)F)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288343 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccc(C(F)(F)F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288374 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccc(C(F)(F)F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288375 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccc(C(F)(F)F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288376 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccc(C(F)(F)F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288377 KI Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@H](c2ccc(C(F)(F)F)cc2)[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 ZINC000587288480 KI Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(C(F)(F)F)cc2)[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 ZINC000587288481 KI Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@H](c2ccc(C(F)(F)F)cc2)[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 ZINC000587288482 KI Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(C(F)(F)F)cc2)[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 ZINC000587288483 KI Annotated Anodyne Cc1cc([C@@]2([C@@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587289130 KI Annotated Reactive Cc1cc([C@]2([C@@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587289132 KI Annotated Reactive Cc1cc([C@]2([C@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587289133 KI Annotated Reactive Cc1cc([C@@]2([C@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587289136 KI Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCCC[C@@H]2c2ccccc2C(F)(F)F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289204 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCCC[C@H]2c2ccccc2C(F)(F)F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289206 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCCC[C@H]2c2ccccc2C(F)(F)F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289208 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCCC[C@@H]2c2ccccc2C(F)(F)F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289209 KI Annotated Anodyne COc1ccc([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)cc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000587289467 KI Annotated Mild COc1ccc([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)cc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000587289470 KI Annotated Mild Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000587289627 KI Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000587289629 KI Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2nc4ccccc4o2)(c2ccc(C(F)(F)F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289993 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2nc4ccccc4o2)(c2ccc(C(F)(F)F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289995 KI Annotated Anodyne Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290002 KI Annotated Clean Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290007 KI Annotated Clean Cc1sc(N)c([C@]2(c3cccc(C(F)(F)F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587290096 KI Annotated Anodyne Cc1sc(N)c([C@@]2(c3cccc(C(F)(F)F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587290099 KI Annotated Anodyne Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587290467 KI Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587290469 KI Annotated Reactive Cc1cc(C)c(COc2ccc([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(F)c2)c(C)c1 ZINC000587290732 KI Annotated Anodyne Cc1cc(C)c(COc2ccc([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(F)c2)c(C)c1 ZINC000587290735 KI Annotated Anodyne C[C@@]1(c2cnc(Nc3cccc(C(F)(F)F)c3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290938 KI Annotated Anodyne C[C@]1(c2cnc(Nc3cccc(C(F)(F)F)c3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290941 KI Annotated Anodyne Cc1nc(-c2cccc(C(F)(F)F)c2)sc1[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 ZINC000587291079 KI Annotated Anodyne Cc1nc(-c2cccc(C(F)(F)F)c2)sc1[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 ZINC000587291082 KI Annotated Anodyne Cc1nc(-c2cccc(C(F)(F)F)c2)sc1[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 ZINC000587291085 KI Annotated Anodyne Cc1nc(-c2cccc(C(F)(F)F)c2)sc1[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 ZINC000587291088 KI Annotated Anodyne COc1ccc(Br)c(COc2ccc([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)cc2F)c1 ZINC000587292130 KI Annotated Anodyne COc1ccc(Br)c(COc2ccc([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)cc2F)c1 ZINC000587292132 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCCN2CCC(O)(c4ccc(Cl)cc4)CC2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292874 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCCN2CCC(O)(c4ccc(Cl)cc4)CC2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292877 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCCN2CC=C(n4c(O)nc5ccccc54)CC2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292943 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCCN2CC=C(n4c(O)nc5ccccc54)CC2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292946 KI Annotated Anodyne CCN(CC)c1ccc2c(c1)OC1=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3C1=N2 ZINC000587293710 KI Annotated Anodyne CCN(CC)c1ccc2c(c1)OC1=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3C1=N2 ZINC000587293711 KI Annotated Anodyne COc1ccc([C@@]2(c3c(C)n(CCN4CCOCC4)c4cc(I)ccc34)Oc3cc(O[C@@H]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 ZINC000587294023 KI Annotated Anodyne COc1ccc([C@]2(c3c(C)n(CCN4CCOCC4)c4cc(I)ccc34)Oc3cc(O[C@@H]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 ZINC000587294030 KI Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@@H]2[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 ZINC000587294623 KI Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@@H]2[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 ZINC000587294629 KI Annotated Anodyne Cc1ccc(C)c(SC[C@@]2(Cc3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587295302 KI Annotated Anodyne Cc1ccc(C)c(SC[C@]2(Cc3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587295309 KI Annotated Anodyne Cc1ccc(Oc2c([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)c3ccccc3n2C)c([N+](=O)[O-])c1 ZINC000587296704 KI Annotated Bother Cc1ccc(Oc2c([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)c3ccccc3n2C)c([N+](=O)[O-])c1 ZINC000587296707 KI Annotated Bother CC(=O)O[C@]1([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)CC[C@H]2[C@@H]3CCC4=CC(NOCC(=O)O)=CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000587296878 KI Annotated Anodyne CC(=O)O[C@]1([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)CC[C@H]2[C@@H]3CCC4=CC(NOCC(=O)O)=CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000587296879 KI Annotated Anodyne Nc1c([C@]2(C34CC5CC(CC(C5)C3)C4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587297200 KI Annotated Anodyne Nc1c([C@@]2(C34CC5CC(CC(C5)C3)C4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587297201 KI Annotated Anodyne COc1cc([C@H]2Oc3c(ccc4ccccc34)[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587300335 KI Annotated Anodyne COc1cc([C@H]2Oc3c(ccc4ccccc34)[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587300336 KI Annotated Anodyne COc1cc([C@@H]2Oc3c(ccc4ccccc34)[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587300337 KI Annotated Anodyne COc1cc([C@@H]2Oc3c(ccc4ccccc34)[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587300338 KI Annotated Anodyne COc1cc2c(cc1OC)[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](CC1CCN(Cc3ccccc3)CC1)C2 ZINC000587302413 KI Annotated Anodyne COc1cc2c(cc1OC)[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](CC1CCN(Cc3ccccc3)CC1)C2 ZINC000587302419 KI Annotated Anodyne COc1cc2c(cc1OC)[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](CC1CCN(Cc3ccccc3)CC1)C2 ZINC000587302420 KI Annotated Anodyne COc1cc2c(cc1OC)[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](CC1CCN(Cc3ccccc3)CC1)C2 ZINC000587302424 KI Annotated Anodyne CCC[C@@H](N1CCCC1)[C@@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302428 KI Annotated Anodyne CCC[C@H](N1CCCC1)[C@@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302433 KI Annotated Anodyne CCC[C@H](N1CCCC1)[C@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302435 KI Annotated Anodyne CCC[C@@H](N1CCCC1)[C@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302438 KI Annotated Anodyne COc1cc([C@@H]2Oc3c(ccc4ccccc34)C(=O)[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)ccc1N1CCCC1 ZINC000587302885 KI Annotated Anodyne COc1cc([C@@H]2Oc3c(ccc4ccccc34)C(=O)[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)ccc1N1CCCC1 ZINC000587302886 KI Annotated Anodyne COc1cc([C@H]2Oc3c(ccc4ccccc34)C(=O)[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)ccc1N1CCCC1 ZINC000587302887 KI Annotated Anodyne COc1cc([C@H]2Oc3c(ccc4ccccc34)C(=O)[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)ccc1N1CCCC1 ZINC000587302888 KI 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)c4ccc5ccccc5c4O[C@H]2c2ccc(N4CCCC4)c(O)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303271 KI 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)c4ccc5ccccc5c4O[C@@H]2c2ccc(N4CCCC4)c(O)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303272 KI 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)c4ccc5ccccc5c4O[C@H]2c2ccc(N4CCCC4)c(O)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303273 KI 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)c4ccc5ccccc5c4O[C@@H]2c2ccc(N4CCCC4)c(O)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303274 KI 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\c4ccc5oc6ccccc6c5c4)N4CCC2CC4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303432 KI 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/c4ccc5oc6ccccc6c5c4)N4CCC2CC4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303433 KI 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\c4ccc5oc6ccccc6c5c4)N4CCC2CC4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303434 KI 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/c4ccc5oc6ccccc6c5c4)N4CCC2CC4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303436 KI Annotated Anodyne CC(C)(C)c1ccc([C@@]2(Cc3nc4ccccc4o3)Oc3cc(O[C@@H]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 ZINC000587304342 KI Annotated Anodyne CC(C)(C)c1ccc([C@]2(Cc3nc4ccccc4o3)Oc3cc(O[C@@H]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 ZINC000587304344 KI Annotated Anodyne C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)[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 ZINC000587305822 KI Annotated Mild C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)[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 ZINC000587305825 KI Annotated Mild CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306291 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306297 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306302 KI Annotated Anodyne CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306309 KI Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587306385 KI Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587306398 KI Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587306406 KI Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587306413 KI Annotated Anodyne CC(=O)O[C@]1([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)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000587307416 KI Annotated Mild CC(=O)O[C@]1([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)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000587307422 KI Annotated Mild CC(=O)OC[C@]1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587307509 KI Annotated Mild CC(=O)OC[C@@]1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587307525 KI Annotated Mild CC(=O)O[C@]1([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)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000587307845 KI Annotated Mild CC(=O)O[C@]1([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)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000587307848 KI Annotated Mild CC(=O)OC1=C2CC[C@H]3[C@@H]4CC[C@]5(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@@H](c5ccc(O)cc5)O7)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000587308840 KI Annotated Mild CC(=O)OC1=C2CC[C@H]3[C@@H]4CC[C@@]5(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@@H](c5ccc(O)cc5)O7)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000587308843 KI Annotated Mild CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)([C@]5(C)Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@H](c5ccc(O)cc5)O7)[C@@]4(C)CC[C@H]32)C1 ZINC000587309299 KI Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@H](c2ccc(O)cc2)O4)C1 ZINC000587309302 KI Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)([C@@]5(C)Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@H](c5ccc(O)cc5)O7)[C@@]4(C)CC[C@H]32)C1 ZINC000587309305 KI Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@H](c2ccc(O)cc2)O4)C1 ZINC000587309307 KI Annotated Anodyne CCCC[C@H](CC)COc1cc(C=O)c(OC)cc1[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 ZINC000587309588 KI Annotated Anodyne CCCC[C@@H](CC)COc1cc(C=O)c(OC)cc1[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 ZINC000587309589 KI Annotated Anodyne CCCC[C@H](CC)COc1cc(C=O)c(OC)cc1[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 ZINC000587309598 KI Annotated Anodyne CCCC[C@@H](CC)COc1cc(C=O)c(OC)cc1[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 ZINC000587309606 KI Annotated Anodyne N#Cc1cccc(-c2nc3ccc([C@@]4(c5ccccc5)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)cc3[nH]2)c1 ZINC000587309942 KI Annotated Mild N#Cc1cccc(-c2nc3ccc([C@]4(c5ccccc5)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)cc3[nH]2)c1 ZINC000587309943 KI Annotated Mild CCCC[C@H](CC)COc1cc([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)c(OC)cc1C=O ZINC000587310113 KI Annotated Anodyne CCCC[C@@H](CC)COc1cc([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)c(OC)cc1C=O ZINC000587310115 KI Annotated Anodyne CCCC[C@H](CC)COc1cc([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)c(OC)cc1C=O ZINC000587310117 KI Annotated Anodyne CCCC[C@@H](CC)COc1cc([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)c(OC)cc1C=O ZINC000587310120 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC[C@H]2[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@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]12 ZINC000587310996 KI Annotated Mild CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@H]2[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@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]12 ZINC000587310997 KI Annotated Mild CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@H]2[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@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]12 ZINC000587310998 KI Annotated Mild CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC[C@H]2[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@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]12 ZINC000587310999 KI Annotated Mild CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587311239 KI Annotated Mild CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587311241 KI Annotated Mild C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H]([C@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)CC(=O)[C@@H]12 ZINC000587311841 KI Annotated Anodyne C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H]([C@@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)CC(=O)[C@@H]12 ZINC000587311843 KI Annotated Anodyne C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@]2(C)C=CC(=O)C=C12 ZINC000587311893 KI Annotated Mild C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@]2(C)C=CC(=O)C=C12 ZINC000587311896 KI Annotated Mild CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@]3(C[C@]12C)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 ZINC000587312361 KI Annotated Anodyne CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@]3(C[C@]12C)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 ZINC000587312362 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2[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 ZINC000587312376 KI Annotated Mild C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2[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 ZINC000587312377 KI Annotated Mild CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]5[C@@H](c1ccc(O)cc1)O2 ZINC000587312427 KI Annotated Anodyne CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]5[C@@H](c1ccc(O)cc1)O2 ZINC000587312428 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2ccccn2)(c2ccc4ccccc4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312881 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2ccccn2)(c2ccc4ccccc4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312887 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313075 KI Annotated Anodyne C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313076 KI Annotated Anodyne C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313077 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313078 KI Annotated Anodyne C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)CC1(CC4)OCCO1 ZINC000587313507 KI Annotated Anodyne C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)CC1(CC4)OCCO1 ZINC000587313515 KI Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313895 KI Annotated Mild C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313897 KI Annotated Mild C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313900 KI Annotated Mild C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313901 KI Annotated Mild C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313905 KI Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313907 KI Annotated Mild COc1cc2c(c3c1[C@]1(C=C(c4ccccc4)O3)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=CC(C)(C)O2 ZINC000587314191 KI Annotated Anodyne COc1cc2c(c3c1[C@@]1(C=C(c4ccccc4)O3)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=CC(C)(C)O2 ZINC000587314202 KI Annotated Anodyne Cc1coc2c1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c(C)cccc12 ZINC000587314272 KI Annotated Anodyne Cc1coc2c1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c(C)cccc12 ZINC000587314275 KI Annotated Anodyne CC(C)(C)C1CCC(C[C@@H]2C(=O)c3ccccc3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)CC1 ZINC000587314363 KI Annotated Anodyne CC(C)(C)C1CCC(C[C@H]2C(=O)c3ccccc3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)CC1 ZINC000587314364 KI Annotated Anodyne CC(C)(C)C1CCC(C[C@@H]2C(=O)c3ccccc3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)CC1 ZINC000587314365 KI Annotated Anodyne CC(C)(C)C1CCC(C[C@H]2C(=O)c3ccccc3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)CC1 ZINC000587314366 KI Annotated Anodyne Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@]61Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314709 KI Annotated Bother Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@@]61Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314713 KI Annotated Bother C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314780 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314783 KI Annotated Anodyne C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314787 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314791 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314795 KI Annotated Anodyne C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314799 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[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@@]21C ZINC000587314854 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[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@@]21C ZINC000587314856 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[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@@]21C ZINC000587314858 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[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@@]21C ZINC000587314860 KI Annotated Anodyne COc1cc(O)c(CC=C(C)C)c2c1[C@@]1(C[C@H](c3ccc(O)cc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315018 KI Annotated Anodyne COc1cc(O)c(CC=C(C)C)c2c1[C@@]1(C[C@@H](c3ccc(O)cc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315019 KI Annotated Anodyne COc1cc(O)c(CC=C(C)C)c2c1[C@]1(C[C@@H](c3ccc(O)cc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315022 KI Annotated Anodyne COc1cc(O)c(CC=C(C)C)c2c1[C@]1(C[C@H](c3ccc(O)cc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315026 KI Annotated Anodyne C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)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 ZINC000587315275 KI Annotated Anodyne C[C@]12CC[C@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)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 ZINC000587315278 KI Annotated Anodyne C[C@]12CC[C@H]3[C@@]4(C)CCC(=O)C=C4CC[C@]3(C)[C@H]1CC[C@H]2[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315712 KI Annotated Mild C[C@]12CC[C@H]3[C@@]4(C)CCC(=O)C=C4CC[C@]3(C)[C@H]1CC[C@H]2[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315713 KI Annotated Mild C[C@]12CCC(=O)C=C1CC[C@@]1(C)[C@H]2CC[C@@]2(C)[C@H]([C@]3(CO)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)CC[C@@H]21 ZINC000587315714 KI Annotated Mild C[C@]12CCC(=O)C=C1CC[C@@]1(C)[C@H]2CC[C@@]2(C)[C@H]([C@@]3(CO)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)CC[C@H]12 ZINC000587315717 KI Annotated Mild CC(=O)OC[C@@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315990 KI Annotated Anodyne CC(=O)OC[C@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315993 KI Annotated Anodyne CC(=O)OC[C@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315995 KI Annotated Anodyne CC(=O)OC[C@@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315998 KI Annotated Anodyne Cc1nc(-c2ccccc2Br)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316672 KI Annotated Anodyne Cc1nc(-c2ccccc2Br)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316673 KI Annotated Anodyne CSc1cccc(-n2c(C)cc([C@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)c1 ZINC000587317069 KI Annotated Reactive CSc1cccc(-n2c(C)cc([C@@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)c1 ZINC000587317071 KI Annotated Reactive CC1(C)OC(=O)C=C[C@@]2(C)[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@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000587317401 KI Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[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@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000587317413 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]3C[C@]4(C[C@@]3(C)CC[C@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2 ZINC000587317426 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C[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 ZINC000587317428 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C[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 ZINC000587317431 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]3C[C@@]4(C[C@@]3(C)CC[C@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2 ZINC000587317434 KI Annotated Anodyne Cc1cnc(SC[C@@]2(c3ccc(Cl)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)s1 ZINC000587317499 KI Annotated Clean Cc1cnc(SC[C@]2(c3ccc(Cl)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)s1 ZINC000587317503 KI Annotated Clean Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317703 KI Annotated Bother Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317709 KI Annotated Bother Cc1coc2c1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c1CCCC2(C)C ZINC000587317776 KI Annotated Anodyne Cc1coc2c1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c1CCCC2(C)C ZINC000587317779 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5ccccc5Br)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318248 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(-c5ccccc5Br)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318253 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)c([N+](=O)[O-])c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318667 KI Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)c([N+](=O)[O-])c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318669 KI Annotated Bother C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000587318783 KI Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000587318785 KI Annotated Mild C[C@H]1C[C@@]2(C[C@@H]3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]13C)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 ZINC000587318830 KI Annotated Anodyne C[C@H]1C[C@]2(C[C@@H]3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]13C)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 ZINC000587318833 KI Annotated Anodyne COC(=O)C(=O)[C@H](Br)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587319159 KI Annotated Reactive COC(=O)C(=O)[C@H](Br)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587319160 KI Annotated Reactive COC(=O)C(=O)[C@H](Br)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587319162 KI Annotated Reactive COC(=O)C(=O)[C@H](Br)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587319164 KI Annotated Reactive CCCCS(=O)(=O)Nc1ccc(Cl)cc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320004 KI Annotated Anodyne CCCCS(=O)(=O)Nc1ccc(Cl)cc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320007 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cc4cc(Br)ccc4o2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320129 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cc4cc(Br)ccc4o2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320134 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[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 ZINC000587320144 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[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 ZINC000587320152 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[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 ZINC000587320160 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[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 ZINC000587320168 KI Annotated Anodyne CCc1cc(CC)c2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1S2 ZINC000587320689 KI Annotated Anodyne CCc1cc(CC)c2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1S2 ZINC000587320690 KI Annotated Anodyne CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]1O ZINC000587320813 KI Annotated Mild CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]1O ZINC000587320825 KI Annotated Mild CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]1O ZINC000587320828 KI Annotated Mild CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]1O ZINC000587320832 KI Annotated Mild Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c1 ZINC000587321167 KI Annotated Anodyne Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c1 ZINC000587321168 KI Annotated Anodyne Nc1sc2c(c1[C@]1(c3ccc(Br)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587321179 KI Annotated Anodyne Nc1sc2c(c1[C@@]1(c3ccc(Br)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587321180 KI Annotated Anodyne CN(C)CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587321341 KI Annotated Anodyne CN(C)CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587321342 KI Annotated Anodyne CN(C)CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587321344 KI Annotated Anodyne CN(C)CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587321346 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CBr)(CN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(F)cc1 ZINC000587321634 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CBr)(CN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(F)cc1 ZINC000587321640 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CBr)(CN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(F)cc1 ZINC000587321645 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CBr)(CN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(F)cc1 ZINC000587321647 KI Annotated Reactive Cc1ccc([C@]2(c3c(N)sc4c3[C@H]3CC[C@H]4C3)Oc3cc(O[C@@H]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 ZINC000587321871 KI Annotated Anodyne Cc1ccc([C@@]2(c3c(N)sc4c3[C@H]3CC[C@H]4C3)Oc3cc(O[C@@H]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 ZINC000587321887 KI Annotated Anodyne C[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000587321888 KI Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000587321893 KI Annotated Mild O=C1c2ccc(O)cc2O[C@]2(C(=O)N(Cc3ncon3)c3ccc(Br)cc32)[C@H]1c1ccc(F)cc1 ZINC000587321904 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(Cc3ncon3)c3ccc(Br)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587321907 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)N(Cc3ncon3)c3ccc(Br)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587321910 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(Cc3ncon3)c3ccc(Br)cc32)[C@H]1c1ccc(F)cc1 ZINC000587321912 KI Annotated Anodyne CN(C)/C=C/[C@@]1(c2ccc3c(c2)Nc2ccccc2S3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322025 KI Annotated Anodyne CN(C)/C=C/[C@]1(c2ccc3c(c2)Nc2ccccc2S3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322031 KI Annotated Anodyne CN(C)/C=C\[C@]1(c2ccc3c(c2)Nc2ccccc2S3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322033 KI Annotated Anodyne CN(C)/C=C\[C@@]1(c2ccc3c(c2)Nc2ccccc2S3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322036 KI Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc([N+](=O)[O-])ccc2Sc2nc4ccccc4s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322373 KI Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc([N+](=O)[O-])ccc2Sc2nc4ccccc4s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322378 KI Annotated Bother C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@]5(CC[C@@]43C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CC[C@@H]2O ZINC000587322478 KI Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@]5(CC[C@@]43C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CC[C@@H]2O ZINC000587322481 KI Annotated Anodyne Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[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 ZINC000587323015 KI Annotated Bother Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[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 ZINC000587323021 KI Annotated Bother C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC(=O)[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]5[C@@H](c1ccc(O)cc1)O2 ZINC000587323095 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC(=O)[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]5[C@@H](c1ccc(O)cc1)O2 ZINC000587323098 KI Annotated Anodyne Cc1ccc(S(=O)(=O)n2ccc([C@]3(c4cccc5ccccc45)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1 ZINC000587323100 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC(=O)[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]5[C@@H](c1ccc(O)cc1)O2 ZINC000587323101 KI Annotated Anodyne C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@]5(CC[C@]4(C)[C@H]3CC(=O)[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]5[C@@H](c1ccc(O)cc1)O2 ZINC000587323105 KI Annotated Anodyne Cc1ccc(S(=O)(=O)n2ccc([C@@]3(c4cccc5ccccc45)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1 ZINC000587323106 KI Annotated Anodyne C[C@H]1CCc2c(sc(N)c2[C@]2(c3ccc(Br)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)C1 ZINC000587323144 KI Annotated Anodyne C[C@@H]1CCc2c(sc(N)c2[C@@]2(c3ccc(Br)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)C1 ZINC000587323164 KI Annotated Anodyne C[C@@H]1CCc2c(sc(N)c2[C@]2(c3ccc(Br)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)C1 ZINC000587323168 KI Annotated Anodyne C[C@H]1CCc2c(sc(N)c2[C@@]2(c3ccc(Br)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)C1 ZINC000587323172 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CN2CCNCC2)(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000587323456 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CN2CCNCC2)(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000587323457 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CN2CCNCC2)(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000587323459 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CN2CCNCC2)(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000587323461 KI Annotated Anodyne CC(C)c1cccc2c1Sc1ccccc1[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 ZINC000587323964 KI Annotated Anodyne CC(C)c1cccc2c1Sc1ccccc1[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 ZINC000587323967 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587326488 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587326491 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587326494 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587326497 KI Annotated Anodyne COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328408 KI Annotated Anodyne COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328411 KI Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328413 KI Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328414 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(I)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587331062 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(I)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587331068 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(I)cc32)[C@H]1c1ccc(F)cc1 ZINC000587331069 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(I)cc32)[C@H]1c1ccc(F)cc1 ZINC000587331070 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(I)ccc32)[C@@H]1c1ccc(F)cc1 ZINC000587331645 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(I)ccc32)[C@@H]1c1ccc(F)cc1 ZINC000587331646 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(I)ccc32)[C@H]1c1ccc(F)cc1 ZINC000587331647 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(I)ccc32)[C@H]1c1ccc(F)cc1 ZINC000587331649 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(C)CO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](C)O ZINC000587334374 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(C)CO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](C)O ZINC000587334388 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(C)CO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H](C)O ZINC000587334392 KI Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(C)CO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H](C)O ZINC000587334393 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])[C@@H]1c1ccc(F)cc1 ZINC000587334552 KI Annotated Bother O=C1c2ccc(O)cc2O[C@@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])[C@H]1c1ccc(F)cc1 ZINC000587334565 KI Annotated Bother O=C1c2ccc(O)cc2O[C@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])[C@@H]1c1ccc(F)cc1 ZINC000587334568 KI Annotated Bother O=C1c2ccc(O)cc2O[C@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])[C@H]1c1ccc(F)cc1 ZINC000587334573 KI Annotated Bother O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587335224 KI Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587335237 KI Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587335243 KI Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587335252 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(I)cccc32)[C@H]1c1ccc(F)cc1 ZINC000587336194 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(I)cccc32)[C@@H]1c1ccc(F)cc1 ZINC000587336196 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(I)cccc32)[C@H]1c1ccc(F)cc1 ZINC000587336198 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(I)cccc32)[C@@H]1c1ccc(F)cc1 ZINC000587336201 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CI)(CN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(F)cc1 ZINC000587336249 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CI)(CN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(F)cc1 ZINC000587336261 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CI)(CN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(F)cc1 ZINC000587336262 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CI)(CN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(F)cc1 ZINC000587336264 KI Annotated Reactive CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587336562 KI Annotated Anodyne CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587336570 KI Annotated Anodyne CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587336574 KI Annotated Anodyne CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587336579 KI Annotated Anodyne COCCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587337327 KI Annotated Mild COCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587337339 KI Annotated Mild COCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587337344 KI Annotated Mild COCCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587337348 KI Annotated Mild COCCn1cc([C@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587338267 KI Annotated Mild COCCn1cc([C@@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587338270 KI Annotated Mild COCCn1cc([C@@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587338273 KI Annotated Mild COCCn1cc([C@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587338274 KI Annotated Mild COc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587338823 KI Annotated Anodyne COc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587338824 KI Annotated Anodyne COc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587338825 KI Annotated Anodyne COc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587338826 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cccc(I)c32)[C@H]1c1ccc(F)cc1 ZINC000587339727 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cccc(I)c32)[C@@H]1c1ccc(F)cc1 ZINC000587339731 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cccc(I)c32)[C@H]1c1ccc(F)cc1 ZINC000587339734 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cccc(I)c32)[C@@H]1c1ccc(F)cc1 ZINC000587339738 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587340182 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587340189 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587340192 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587340195 KI Annotated Anodyne COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587340374 KI Annotated Anodyne COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587340379 KI Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587340381 KI Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587340383 KI Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587340521 KI Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587340530 KI Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587340535 KI Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587340544 KI Annotated Anodyne Cn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587340614 KI Annotated Mild Cn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587340628 KI Annotated Mild Cn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587340632 KI Annotated Mild Cn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C#N)c1=O ZINC000587340635 KI Annotated Mild O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)[C@H]1c1ccc(F)cc1 ZINC000587341108 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)[C@H]1c1ccc(F)cc1 ZINC000587341117 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)[C@@H]1c1ccc(F)cc1 ZINC000587341121 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)[C@@H]1c1ccc(F)cc1 ZINC000587341127 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587341198 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587341204 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587341209 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587341223 KI Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587341529 KI Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587341536 KI Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587341540 KI Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587341545 KI Annotated Clean CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1)N2C ZINC000587342120 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1)N2C ZINC000587342122 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1)N2C ZINC000587342123 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1)N2C ZINC000587342124 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587342457 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587342462 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587342463 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587342466 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccc(OCC(=O)O)cc1O2 ZINC000587342500 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccc(OCC(=O)O)cc1O2 ZINC000587342501 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccc(OCC(=O)O)cc1O2 ZINC000587342502 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccc(OCC(=O)O)cc1O2 ZINC000587342503 KI Annotated Anodyne COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587342514 KI Annotated Anodyne COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587342516 KI Annotated Anodyne COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587342518 KI Annotated Anodyne COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587342520 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587343909 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587343910 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587343911 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587343912 KI Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c(=O)n2C ZINC000587344226 KI Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c(=O)n2C ZINC000587344234 KI Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c(=O)n2C ZINC000587344236 KI Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c(=O)n2C ZINC000587344238 KI Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587345444 KI Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587345451 KI Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587345454 KI Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587345460 KI Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O ZINC000587345691 KI Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O ZINC000587345694 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccc(O)c(O)c1O2 ZINC000587345870 KI Annotated Clean CC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccc(O)c(O)c1O2 ZINC000587345872 KI Annotated Clean CC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccc(O)c(O)c1O2 ZINC000587345874 KI Annotated Clean CC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccc(O)c(O)c1O2 ZINC000587345875 KI Annotated Clean CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587345887 KI Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587345888 KI Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587345889 KI Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587345890 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587346048 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587346050 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587346052 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587346056 KI Annotated Anodyne O=C1c2c(ccc(O)c2O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587346772 KI Annotated Clean O=C1c2c(ccc(O)c2O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587346777 KI Annotated Clean O=C1c2c(ccc(O)c2O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587346779 KI Annotated Clean O=C1c2c(ccc(O)c2O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587346782 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587347184 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587347193 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587347201 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587347202 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2O)[C@H]1c1ccc(F)cc1 ZINC000587347857 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2O)[C@@H]1c1ccc(F)cc1 ZINC000587347862 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2O)[C@H]1c1ccc(F)cc1 ZINC000587347869 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2O)[C@@H]1c1ccc(F)cc1 ZINC000587347877 KI Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587348132 KI Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587348137 KI Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587348452 KI Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587348453 KI Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587348454 KI Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587348455 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccc(O)cc3O)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587349251 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccc(O)cc3O)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587349277 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccc(O)cc3O)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587349283 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccc(O)cc3O)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587349293 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)ccc32)[C@H]1c1ccc(F)cc1 ZINC000587349973 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)ccc32)[C@H]1c1ccc(F)cc1 ZINC000587349984 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)ccc32)[C@@H]1c1ccc(F)cc1 ZINC000587349991 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)ccc32)[C@@H]1c1ccc(F)cc1 ZINC000587350000 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)CC1=O ZINC000587350193 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)CC1=O ZINC000587350197 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)CC1=O ZINC000587350206 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)CC1=O ZINC000587350213 KI Annotated Mild CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587351208 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587351209 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587351210 KI Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587351211 KI Annotated Anodyne COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)C2=O)CC1=O ZINC000587351415 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)C2=O)CC1=O ZINC000587351429 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)C2=O)CC1=O ZINC000587351436 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)C2=O)CC1=O ZINC000587351441 KI Annotated Mild O=C1c2ccc(O)cc2O[C@](c2cc(O)c(O)c(O)c2)(c2ccc(O)c(O)c2O)[C@@H]1c1ccc(F)cc1 ZINC000587352103 KI Annotated Clean O=C1c2ccc(O)cc2O[C@@](c2cc(O)c(O)c(O)c2)(c2ccc(O)c(O)c2O)[C@@H]1c1ccc(F)cc1 ZINC000587352112 KI Annotated Clean O=C1c2ccc(O)cc2O[C@@](c2cc(O)c(O)c(O)c2)(c2ccc(O)c(O)c2O)[C@H]1c1ccc(F)cc1 ZINC000587352113 KI Annotated Clean O=C1c2ccc(O)cc2O[C@](c2cc(O)c(O)c(O)c2)(c2ccc(O)c(O)c2O)[C@H]1c1ccc(F)cc1 ZINC000587352117 KI Annotated Clean O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21 ZINC000587352127 KI Annotated Reactive O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21 ZINC000587352162 KI Annotated Reactive CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587352487 KI Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587352490 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587352494 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587352496 KI Annotated Anodyne COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587354017 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587354018 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587354023 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587354028 KI Annotated Clean O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587356767 KI Annotated Anodyne O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587356770 KI Annotated Anodyne O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587356772 KI Annotated Anodyne O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587356775 KI Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@@]32Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O ZINC000587356975 KI Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@]32Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O ZINC000587356979 KI Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@]32Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O ZINC000587356980 KI Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@@]32Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O ZINC000587356982 KI Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587356994 KI Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587356996 KI Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587356998 KI Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587356999 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587357096 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587357097 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587357100 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587357102 KI Annotated Clean O=C(O)c1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cccc(O)c1C2=O ZINC000587357117 KI Annotated Anodyne O=C(O)c1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cccc(O)c1C2=O ZINC000587357119 KI Annotated Anodyne O=C(O)c1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cccc(O)c1C2=O ZINC000587357122 KI Annotated Anodyne O=C(O)c1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cccc(O)c1C2=O ZINC000587357125 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@H]1c1ccc(F)cc1 ZINC000587357189 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)[C@H]1c1ccc(F)cc1 ZINC000587357193 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)[C@@H]1c1ccc(F)cc1 ZINC000587357195 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@@H]1c1ccc(F)cc1 ZINC000587357200 KI Annotated Clean O=C1c2ccc(O)cc2O[C@]2(c3c(O)cc(O)cc3O[C@@]2(O)Cc2ccc(O)cc2)[C@H]1c1ccc(F)cc1 ZINC000587357213 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(c3c(O)cc(O)cc3O[C@@]2(O)Cc2ccc(O)cc2)[C@@H]1c1ccc(F)cc1 ZINC000587357214 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(c3c(O)cc(O)cc3O[C@]2(O)Cc2ccc(O)cc2)[C@H]1c1ccc(F)cc1 ZINC000587357215 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(c3c(O)cc(O)cc3O[C@]2(O)Cc2ccc(O)cc2)[C@@H]1c1ccc(F)cc1 ZINC000587357216 KI Annotated Anodyne O=C1c2ccc(O)c(O)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587358078 KI Annotated Clean O=C1c2ccc(O)c(O)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587358079 KI Annotated Clean O=C1c2ccc(O)c(O)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587358083 KI Annotated Clean O=C1c2ccc(O)c(O)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 ZINC000587358091 KI Annotated Clean COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)cn2COP(=O)(O)O ZINC000587359692 KI Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)cn2COP(=O)(O)O ZINC000587359698 KI Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)cn2COP(=O)(O)O ZINC000587359704 KI Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)cn2COP(=O)(O)O ZINC000587359707 KI Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CBr)(CS(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000587359910 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CBr)(CS(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000587359913 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CBr)(CS(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000587359915 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CBr)(CS(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000587359916 KI Annotated Reactive CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587360774 KI Annotated Anodyne CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587360778 KI Annotated Anodyne CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587360780 KI Annotated Anodyne CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587360782 KI Annotated Anodyne COc1cccc(-c2c(CCCN3C(=O)[C@@H]4[C@H](N=CN4C)N(C)C3=O)c(C)nc3c2oc2ccccc23)c1 ZINC000587362422 KI Annotated Anodyne COc1cccc(-c2c(CCCN3C(=O)[C@@H]4[C@@H](N=CN4C)N(C)C3=O)c(C)nc3c2oc2ccccc23)c1 ZINC000587362423 KI Annotated Anodyne COc1cccc(-c2c(CCCN3C(=O)[C@H]4[C@@H](N=CN4C)N(C)C3=O)c(C)nc3c2oc2ccccc23)c1 ZINC000587362425 KI Annotated Anodyne COc1cccc(-c2c(CCCN3C(=O)[C@H]4[C@H](N=CN4C)N(C)C3=O)c(C)nc3c2oc2ccccc23)c1 ZINC000587362426 KI Annotated Anodyne CCOC(=O)[C@@H](C(=O)c1ccccc1)c1cc2c(O)nc(O)nc2nc1-c1ccc(Br)cc1 ZINC000587365456 KI Annotated Anodyne CCOC(=O)[C@H](C(=O)c1ccccc1)c1cc2c(O)nc(O)nc2nc1-c1ccc(Br)cc1 ZINC000587365459 KI Annotated Anodyne O=C(Nc1ccccc1Cl)C(=NNc1ccc(Cl)cc1[N+](=O)[O-])c1ccc2c(O)nc(O)nc2n1 ZINC000587368398 KI Annotated Mild CS(=O)(=O)N1CCc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21 ZINC000587368952 KI Annotated Reactive CS(=O)(=O)N1CCc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21 ZINC000587368957 KI Annotated Reactive CS(=O)(=O)N1CCc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21 ZINC000587368960 KI Annotated Reactive CS(=O)(=O)N1CCc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21 ZINC000587368963 KI Annotated Reactive C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369011 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369012 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369013 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369014 KI Annotated Anodyne O=C(Cc1ccc2c(O)nc(O)nc2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000587369057 KI Annotated Mild O=C1c2ccc(O)cc2O[C@@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@H]1c1ccc(F)cc1 ZINC000587369169 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@H]1c1ccc(F)cc1 ZINC000587369170 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@H]1c1ccc(F)cc1 ZINC000587369171 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@H]1c1ccc(F)cc1 ZINC000587369172 KI Annotated Reactive CN(C)S(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587369318 KI Annotated Reactive CN(C)S(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587369319 KI Annotated Reactive CN(C)S(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587369320 KI Annotated Reactive CN(C)S(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587369321 KI Annotated Reactive CS(=O)(=O)Nc1cc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O ZINC000587369377 KI Annotated Reactive CS(=O)(=O)Nc1cc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O ZINC000587369378 KI Annotated Reactive CS(=O)(=O)Nc1cc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O ZINC000587369379 KI Annotated Reactive CS(=O)(=O)Nc1cc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O ZINC000587369380 KI Annotated Reactive Nc1c(S(=O)(=O)O)ccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587369381 KI Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587369382 KI Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587369383 KI Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587369384 KI Annotated Anodyne C[C@]1(c2ccc(Br)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369514 KI Annotated Anodyne C[C@@]1(c2ccc(Br)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369515 KI Annotated Anodyne C[C@]1(c2ccc(Br)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369516 KI Annotated Anodyne C[C@@]1(c2ccc(Br)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369517 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369579 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369580 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369581 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369582 KI Annotated Anodyne O=C1c2ccc(O)cc2OC2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]1c1ccc(F)cc1 ZINC000587369593 KI Annotated Bother O=C1c2ccc(O)cc2OC2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000587369594 KI Annotated Bother C[C@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369610 KI Annotated Anodyne C[C@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369611 KI Annotated Anodyne C[C@@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369612 KI Annotated Anodyne C[C@@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369613 KI Annotated Anodyne CS(=O)(=O)NCCc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 ZINC000587369669 KI Annotated Reactive CS(=O)(=O)NCCc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 ZINC000587369670 KI Annotated Reactive CS(=O)(=O)NCCc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 ZINC000587369671 KI Annotated Reactive CS(=O)(=O)NCCc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 ZINC000587369672 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 ZINC000587369693 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000587369694 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 ZINC000587369695 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000587369696 KI Annotated Reactive CS(=O)(=O)NCCc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587369735 KI Annotated Reactive CS(=O)(=O)NCCc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587369736 KI Annotated Reactive CS(=O)(=O)NCCc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587369737 KI Annotated Reactive CS(=O)(=O)NCCc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587369738 KI Annotated Reactive Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369754 KI Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369755 KI Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369756 KI Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369757 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(C2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 ZINC000587369833 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NNC2=CCC[C@@]3(C2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 ZINC000587369834 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NNC2=CCC[C@@]3(C2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 ZINC000587369835 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(C2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 ZINC000587369836 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369930 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369931 KI Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369932 KI Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369933 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587370068 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587370069 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587370070 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587370071 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 ZINC000587370181 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 ZINC000587370182 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 ZINC000587370183 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 ZINC000587370184 KI Annotated Anodyne CN(C)CCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587370895 KI Annotated Anodyne CN(C)CCCNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587370899 KI Annotated Anodyne CN(C)CCCNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587370900 KI Annotated Anodyne CN(C)CCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587370902 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(NC(=O)c3nnc(O)c4ccccc34)c1C)O2 ZINC000587373753 KI Annotated Reactive Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(NC(=O)c3nnc(O)c4ccccc34)c1C)O2 ZINC000587373754 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)[C@H]1c1ccc(F)cc1 ZINC000587375798 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)[C@@H]1c1ccc(F)cc1 ZINC000587375799 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)[C@H]1c1ccc(F)cc1 ZINC000587375800 KI Annotated Reactive O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)[C@@H]1c1ccc(F)cc1 ZINC000587375803 KI Annotated Reactive Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c1=O)O2 ZINC000587376421 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c1=O)O2 ZINC000587376422 KI Annotated Anodyne CC(=O)NCC(=O)Nc1ccc(Br)cc1[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587376786 KI Annotated Anodyne CC(=O)NCC(=O)Nc1ccc(Br)cc1[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587376792 KI Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(Cl)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587378887 KI Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(Cl)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587378909 KI Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)s1 ZINC000587379427 KI Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)s1 ZINC000587379435 KI Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)s1 ZINC000587379439 KI Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)s1 ZINC000587379443 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587380361 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587380367 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587380369 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587380370 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]13C)O2 ZINC000587380868 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]13C)O2 ZINC000587380880 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@H]1[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]13C)O2 ZINC000587380882 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]13C)O2 ZINC000587380885 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@H]1[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]13C)O2 ZINC000587380886 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]13C)O2 ZINC000587380887 KI Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C[C@@]21C ZINC000587381954 KI Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C[C@@]21C ZINC000587381955 KI Annotated Mild CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587383028 KI Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587383029 KI Annotated Anodyne CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)C(=O)C[C@@]32C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587383045 KI Annotated Mild CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)C(=O)C[C@@]32C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587383050 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(c4ccccc4F)CC3)nc3ccc(C)cn3c1=O)O2 ZINC000587384647 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(c4ccccc4F)CC3)nc3ccc(C)cn3c1=O)O2 ZINC000587384648 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(I)c(O)c(I)c1)O2 ZINC000587385302 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(I)c(O)c(I)c1)O2 ZINC000587385303 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(c4ccc(F)cc4)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587385519 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(c4ccc(F)cc4)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587385521 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](CC[C@@H]1C(=O)C=C[C@]3(C)[C@H]4CC[C@H](O4)[C@H]13)(CNc1c(O)ccc(C(=O)O)c1O)O2 ZINC000587385704 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CC[C@H]1C(=O)C=C[C@@]3(C)[C@H]1[C@@H]1CC[C@H]3O1)(CNc1c(O)ccc(C(=O)O)c1O)O2 ZINC000587385705 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(c4ccccc4F)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587385721 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(c4ccccc4F)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587385723 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](CC[C@H]1C(=O)C=C[C@]3(C)[C@H]4CC[C@H](O4)[C@H]13)(CNc1c(O)ccc(C(=O)O)c1O)O2 ZINC000587385810 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CC[C@@H]1C(=O)C=C[C@@]3(C)[C@H]1[C@@H]1CC[C@H]3O1)(CNc1c(O)ccc(C(=O)O)c1O)O2 ZINC000587385815 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(C1CCN(CCn3c(O)nc4ccccc4c3=O)CC1)O2 ZINC000587386375 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(C1CCN(CCn3c(O)nc4ccccc4c3=O)CC1)O2 ZINC000587386382 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C[C@H]2CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000587386858 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000587386859 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(I)cc(I)c1O)O2 ZINC000587387226 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(I)cc(I)c1O)O2 ZINC000587387227 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3cc(I)cnc3n1S(=O)(=O)c1ccccc1)O2 ZINC000587387455 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3cc(I)cnc3n1S(=O)(=O)c1ccccc1)O2 ZINC000587387456 KI Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@@H](N(C)C)[C@@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587387839 KI Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587387840 KI Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@@H](N(C)C)[C@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587387841 KI Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587387842 KI Annotated Anodyne CCCCCC[C@@]1(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587388353 KI Annotated Anodyne CCCCCC[C@]1(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587388354 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)N1CCN(Cc3ccccc3)CC1)(c1c[nH]c3ccc([N+](=O)[O-])cc13)O2 ZINC000587389186 KI Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)N1CCN(Cc3ccccc3)CC1)(c1c[nH]c3ccc([N+](=O)[O-])cc13)O2 ZINC000587389187 KI Annotated Bother COC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O ZINC000587391341 KI Annotated Mild COC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O ZINC000587391342 KI Annotated Mild COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587391345 KI Annotated Mild COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587391346 KI Annotated Mild COc1ccccc1OC(=O)CNC(=O)Cc1ccc([C@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1C ZINC000587391475 KI Annotated Anodyne COc1ccccc1OC(=O)CNC(=O)Cc1ccc([C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1C ZINC000587391485 KI Annotated Anodyne COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000587393955 KI Annotated Anodyne COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000587393958 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)CC1(CCN(C(=O)C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)CC1)O2 ZINC000587396148 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(OC(=O)C(C)(C)C)CC3)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)CC2=O)cc1 ZINC000587398357 KI Annotated Mild COc1ccc(CN2CC3(CCN(OC(=O)C(C)(C)C)CC3)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)CC2=O)cc1 ZINC000587398358 KI Annotated Mild CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587402682 KI Annotated Mild CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587402683 KI Annotated Mild CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587402684 KI Annotated Mild CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587402685 KI Annotated Mild CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2C(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 ZINC000587402842 KI Annotated Clean CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2C(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 ZINC000587402844 KI Annotated Clean CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C(=O)C1 ZINC000587403657 KI Annotated Clean CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C(=O)C1 ZINC000587403660 KI Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@H]1[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]13C)O2 ZINC000587406393 KI Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]13OC(C)(C)O[C@@H]1C[C@H]1[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]13C)O2 ZINC000587406397 KI Annotated Mild CCOC(=O)C1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2c(OC[C@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587406617 KI Annotated Anodyne CCOC(=O)C1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2c(OC[C@@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587406621 KI Annotated Anodyne CCOC(=O)C1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2c(OC[C@@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587406624 KI Annotated Anodyne CCOC(=O)C1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2c(OC[C@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587406626 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C ZINC000587407753 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C ZINC000587407754 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C ZINC000587407755 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C ZINC000587407756 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]23COC(=O)C[C@@H]2OC(C)(C)[C@@H]13 ZINC000587407974 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]23COC(=O)C[C@@H]2OC(C)(C)[C@H]13 ZINC000587407981 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]23COC(=O)C[C@@H]2OC(C)(C)[C@@H]13 ZINC000587407984 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]23COC(=O)C[C@@H]2OC(C)(C)[C@H]13 ZINC000587407986 KI Annotated Anodyne Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CN4C(=O)c5ccccc5C4=O)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 ZINC000587408088 KI Annotated Anodyne Cc1ccc(S(=O)(=O)n2ccc([C@]3(CN4C(=O)c5ccccc5C4=O)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 ZINC000587408089 KI Annotated Anodyne COc1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc(OC)c1OC ZINC000587408254 KI Annotated Anodyne COc1cc(/C=C2\Oc3cc(OCC(=O)O)ccc3[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc(OC)c1OC ZINC000587408256 KI Annotated Anodyne COc1cc(/C=C2\Oc3cc(OCC(=O)O)ccc3[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc(OC)c1OC ZINC000587408257 KI Annotated Anodyne COc1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc(OC)c1OC ZINC000587408258 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c1)O2 ZINC000587409064 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(S(=O)(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c1)O2 ZINC000587409070 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)CC1(O2)c2cc(S(=O)(=O)Cl)ccc2-c2ccc(S(=O)(=O)Cl)cc21 ZINC000587409091 KI Annotated Unstable Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c1C)O2 ZINC000587409694 KI Annotated Reactive Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c1C)O2 ZINC000587409701 KI Annotated Reactive COC1=C(c2ccc(OC)c(O)c2)Oc2cc(OC)c(OC)c(O)c2[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587410195 KI Annotated Anodyne COC1=C(c2ccc(OC)c(O)c2)Oc2cc(OC)c(OC)c(O)c2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587410200 KI Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c1C)O2 ZINC000587410331 KI Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c1C)O2 ZINC000587410332 KI Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)O2 ZINC000587410649 KI Annotated Reactive Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)O2 ZINC000587410650 KI Annotated Reactive CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(Cl)c(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587411604 KI Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(Cl)c(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587411610 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(Cn4nc([N+](=O)[O-])c(Br)c4C)c1)[C@@H](C2)C3=O ZINC000587413366 KI Annotated Bother COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(Cn4nc([N+](=O)[O-])c(Br)c4C)c1)[C@@H](C2)C3=O ZINC000587413367 KI Annotated Bother COc1cc2c3c(c1)OC(C(Br)Br)(C(Br)Br)[C@@H](C2)C3=O ZINC000587414838 KI Annotated Reactive CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC ZINC000587415518 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC ZINC000587415519 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC ZINC000587415520 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC ZINC000587415521 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587417123 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587417124 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587417125 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Br)cc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587417126 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5cccc(Cl)c5)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587418058 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5cccc(Cl)c5)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587418061 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](O)NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)[C@@H](C2)C3=O ZINC000587418269 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](O)NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C)[C@@H](C2)C3=O ZINC000587418275 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](O)NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C)[C@@H](C2)C3=O ZINC000587418277 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](O)NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)[C@@H](C2)C3=O ZINC000587418279 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)N(CC(=O)Nc4cccc(Br)c4)c4ccccc41)[C@@H](C2)C3=O ZINC000587418421 KI Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)N(CC(=O)Nc4cccc(Br)c4)c4ccccc41)[C@@H](C2)C3=O ZINC000587418430 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(NC(=O)c4nnc(O)c5ccccc45)c1C)[C@@H](C2)C3=O ZINC000587419035 KI Annotated Reactive COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(NC(=O)c4nnc(O)c5ccccc45)c1C)[C@@H](C2)C3=O ZINC000587419046 KI Annotated Reactive COC1=C[C@]2(C[C@@H](C)[C@]13Oc1c(Cl)c(OC)cc(OC)c1C3=O)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587419161 KI Annotated Anodyne COC1=C[C@@]2(C[C@@H](C)[C@]13Oc1c(Cl)c(OC)cc(OC)c1C3=O)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587419178 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(Br)ccc1NC(=O)CNC(C)=O)[C@@H](C2)C3=O ZINC000587419821 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(Br)ccc1NC(=O)CNC(C)=O)[C@@H](C2)C3=O ZINC000587419828 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587421298 KI Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587421302 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587421305 KI Annotated Anodyne CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ncc(Cl)cc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587421307 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@]5(F)C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587422918 KI Annotated Mild COc1cc2c3c(c1)O[C@@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@]5(F)C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587422926 KI Annotated Mild CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587424096 KI Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587424118 KI Annotated Anodyne COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587424271 KI Annotated Mild COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587424276 KI Annotated Mild COc1cc2c3c(c1)O[C@@]1(C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)COC(C)=O)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@]41F)[C@@H](C2)C3=O ZINC000587424931 KI Annotated Mild COc1cc2c3c(c1)O[C@]1(C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)COC(C)=O)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@]41F)[C@@H](C2)C3=O ZINC000587424932 KI Annotated Mild COc1cc2c3c(c1)O[C@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587424983 KI Annotated Mild COc1cc2c3c(c1)O[C@@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587424984 KI Annotated Mild COc1cc2c3c(c1)O[C@H](c1cc(I)cc(I)c1O)[C@@H](C2)C3=O ZINC000587426658 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1cc(I)cc(I)c1O)[C@@H](C2)C3=O ZINC000587426660 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000587427147 KI Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000587427154 KI Annotated Mild COc1cc2c3c(c1)O[C@@H](c1cc(I)c(O)c(I)c1)[C@@H](C2)C3=O ZINC000587427499 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1cc(I)c(O)c(I)c1)[C@@H](C2)C3=O ZINC000587427500 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@](c1cc(C#N)c(=O)n(Cc4ccccc4)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O ZINC000587427567 KI Annotated Mild COc1cc2c3c(c1)O[C@](c1cc(C#N)c(=O)n(Cc4ccccc4)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O ZINC000587427569 KI Annotated Mild COc1cc2c3c(c1)O[C@@H](c1cc4cc(I)cnc4n1S(=O)(=O)c1ccccc1)[C@@H](C2)C3=O ZINC000587427900 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1cc4cc(I)cnc4n1S(=O)(=O)c1ccccc1)[C@@H](C2)C3=O ZINC000587427901 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(-c4ccc(I)cc4)nc4ncccn14)[C@@H](C2)C3=O ZINC000587428061 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc(I)cc4)nc4ncccn14)[C@@H](C2)C3=O ZINC000587428065 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](CC[C@H]1C(=O)C=C[C@]4(C)[C@H]5CC[C@H](O5)[C@H]14)(CNc1c(O)ccc(C(=O)O)c1O)[C@@H](C2)C3=O ZINC000587428293 KI Annotated Mild COc1cc2c3c(c1)O[C@](CC[C@@H]1C(=O)C=C[C@]4(C)[C@H]5CC[C@H](O5)[C@H]14)(CNc1c(O)ccc(C(=O)O)c1O)[C@@H](C2)C3=O ZINC000587428294 KI Annotated Mild COc1cc2c3c(c1)O[C@](CC[C@H]1C(=O)C=C[C@@]4(C)[C@H]1[C@@H]1CC[C@H]4O1)(CNc1c(O)ccc(C(=O)O)c1O)[C@@H](C2)C3=O ZINC000587428295 KI Annotated Mild COc1cc2c3c(c1)O[C@](CC[C@@H]1C(=O)C=C[C@@]4(C)[C@H]1[C@@H]1CC[C@H]4O1)(CNc1c(O)ccc(C(=O)O)c1O)[C@@H](C2)C3=O ZINC000587428296 KI Annotated Mild COc1cc2c3c(c1)O[C@@H](c1c(F)cnc(NC(=O)C(C)(C)C)c1I)[C@@H](C2)C3=O ZINC000587429438 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(F)cnc(NC(=O)C(C)(C)C)c1I)[C@@H](C2)C3=O ZINC000587429440 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc1C(C)C)[C@@H](C2)C3=O ZINC000587429644 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc1C(C)C)[C@@H](C2)C3=O ZINC000587429651 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](Cc1nc4ccccc4n1C)(c1cc(OC)c(OC)c(OC)c1)[C@@H](C2)C3=O ZINC000587430509 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@](Cc1nc4ccccc4n1C)(c1cc(OC)c(OC)c(OC)c1)[C@@H](C2)C3=O ZINC000587430510 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c1C)[C@@H](C2)C3=O ZINC000587430556 KI Annotated Mild COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c1C)[C@@H](C2)C3=O ZINC000587430559 KI Annotated Mild COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1ccc(CC(=O)NCC(=O)Oc4ccccc4OC)n1C)[C@@H](C2)C3=O ZINC000587430876 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1ccc(CC(=O)NCC(=O)Oc4ccccc4OC)n1C)[C@@H](C2)C3=O ZINC000587430894 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@](C(=NNc1cccnc1)C(=O)Nc1cccnc1)(c1ccccc1)[C@@H](C2)C3=O ZINC000587431561 KI Annotated Mild COc1cc2c3c(c1)O[C@](C(=NNc1cccnc1)C(=O)Nc1cccnc1)(c1ccccc1)[C@@H](C2)C3=O ZINC000587431562 KI Annotated Mild COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587431954 KI Annotated Mild COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587432200 KI Annotated Mild COc1cc2c3c(c1)O[C@](C(=O)N1CCN(Cc4ccccc4)CC1)(c1c[nH]c4ccc([N+](=O)[O-])cc14)[C@@H](C2)C3=O ZINC000587433120 KI Annotated Bother COc1cc2c3c(c1)O[C@@](C(=O)N1CCN(Cc4ccccc4)CC1)(c1c[nH]c4ccc([N+](=O)[O-])cc14)[C@@H](C2)C3=O ZINC000587433121 KI Annotated Bother COC1=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O ZINC000587434472 KI Annotated Mild COC1=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O ZINC000587434473 KI Annotated Mild COc1cc2c3c(c1)O[C@](C)(c1cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc1[N+](=O)[O-])[C@@H](C2)C3=O ZINC000587434668 KI Annotated Bother COc1cc2c3c(c1)O[C@@](C)(c1cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc1[N+](=O)[O-])[C@@H](C2)C3=O ZINC000587434669 KI Annotated Bother COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(OC)c1)[C@@H](C2)C3=O ZINC000587434753 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(OC)c1)[C@@H](C2)C3=O ZINC000587434754 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C[C@@H](C(=O)O)N(C(=O)OCC4c5ccccc5-c5ccccc54)C1)[C@@H](C2)C3=O ZINC000587434933 KI Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C[C@@H](C(=O)O)N(C(=O)OCC4c5ccccc5-c5ccccc54)C1)[C@@H](C2)C3=O ZINC000587434941 KI Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4nc5ccccc5c(O)c4C(=O)c4[nH]c5ccccc5c(=O)c41)[C@@H](C2)C3=O ZINC000587436112 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4nc5ccccc5c(O)c4C(=O)c4[nH]c5ccccc5c(=O)c41)[C@@H](C2)C3=O ZINC000587436113 KI Annotated Anodyne CCN(CC)CCNc1ccc2ncn3c2c1[C@]1(Oc2cc(OC)cc4c2C(=O)[C@H]1C4)c1cc(O)ccc1-3 ZINC000587436353 KI Annotated Anodyne CCN(CC)CCNc1ccc2ncn3c2c1[C@@]1(Oc2cc(OC)cc4c2C(=O)[C@H]1C4)c1cc(O)ccc1-3 ZINC000587436354 KI Annotated Anodyne CCOC(=O)C(Cc1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC(C)C)C(=O)OCC ZINC000587438130 KI Annotated Anodyne CCOC(=O)C(Cc1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC(C)C)C(=O)OCC ZINC000587438135 KI Annotated Anodyne COc1cc2c3c(c1)OC1(CCN(C(=O)C[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)O)CC1)[C@@H](C2)C3=O ZINC000587439982 KI Annotated Anodyne COC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000587440423 KI Annotated Anodyne COC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000587440424 KI Annotated Anodyne COC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000587440425 KI Annotated Anodyne COC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000587440426 KI Annotated Anodyne CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2C(=O)[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587440611 KI Annotated Clean CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2C(=O)[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587440631 KI Annotated Clean CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C(=O)C1 ZINC000587440890 KI Annotated Clean CCCCCCOC(=O)C1=Cc2cc(OC)c(O)c(O)c2[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C(=O)C1 ZINC000587440896 KI Annotated Clean COc1cc2c3c(c1)O[C@](C(=O)N1CCN(c4ccccc4)CC1)(c1c(C)[nH]c4ccccc14)[C@@H](C2)C3=O ZINC000587441821 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@](C(=O)N1CCN(c4ccccc4)CC1)(c1c(C)[nH]c4ccccc14)[C@@H](C2)C3=O ZINC000587441824 KI Annotated Anodyne COC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000587443233 KI Annotated Anodyne COC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000587443234 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](C(=O)N1CCN(c4ccccc4)CC1)(c1cn(C)c4ccccc14)[C@@H](C2)C3=O ZINC000587443902 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@](C(=O)N1CCN(c4ccccc4)CC1)(c1cn(C)c4ccccc14)[C@@H](C2)C3=O ZINC000587443907 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c1)[C@@H](C2)C3=O ZINC000587444727 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c1)[C@@H](C2)C3=O ZINC000587444733 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(OC(=O)C(C)(C)C)CC3)[C@]3(CC2=O)Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 ZINC000587445978 KI Annotated Mild COc1ccc(CN2CC3(CCN(OC(=O)C(C)(C)C)CC3)[C@@]3(CC2=O)Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 ZINC000587445982 KI Annotated Mild COc1cc2c3c(c1)O[C@H](c1ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)c(OC)c1)[C@@H](C2)C3=O ZINC000587447453 KI Annotated Bother COc1cc2c3c(c1)O[C@@H](c1ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)c(OC)c1)[C@@H](C2)C3=O ZINC000587447458 KI Annotated Bother COc1cc2c3c(c1)O[C@@](CSc1n[nH]c(C)n1)(c1ccc(OC)c(Br)c1)[C@@H](C2)C3=O ZINC000587447702 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](CSc1n[nH]c(C)n1)(c1ccc(OC)c(Br)c1)[C@@H](C2)C3=O ZINC000587447703 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](CBr)(c1ccc(S(=O)(=O)N4CCCCCC4)cc1)[C@@H](C2)C3=O ZINC000587447704 KI Annotated Reactive COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(S(=O)(=O)N4CCCCCC4)cc1)[C@@H](C2)C3=O ZINC000587447705 KI Annotated Reactive COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4cc(S(=O)(=O)N5CCOCC5)ccc4N4CCCC4)c1C)[C@@H](C2)C3=O ZINC000587447879 KI Annotated Clean COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4cc(S(=O)(=O)N5CCOCC5)ccc4N4CCCC4)c1C)[C@@H](C2)C3=O ZINC000587447880 KI Annotated Clean COc1cc2c3c(c1)O[C@@](C)(c1cccc(S(=O)(=O)N4CCC(C(=O)O)(c5ccccc5)CC4)c1)[C@@H](C2)C3=O ZINC000587447892 KI Annotated Anodyne COc1cc2c3c(c1)O[C@](C)(c1cccc(S(=O)(=O)N4CCC(C(=O)O)(c5ccccc5)CC4)c1)[C@@H](C2)C3=O ZINC000587447896 KI Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1ccc(OS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c(OC)c1)[C@@H](C2)C3=O ZINC000587447993 KI Annotated Bother COc1cc2c3c(c1)O[C@@H](c1ccc(OS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c(OC)c1)[C@@H](C2)C3=O ZINC000587447996 KI Annotated Bother COc1cc2c3c(c1)O[C@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587448528 KI Annotated Mild COc1cc2c3c(c1)O[C@@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@]41C)[C@@H](C2)C3=O ZINC000587448529 KI Annotated Mild COc1cc2c3c(c1)O[C@@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587448530 KI Annotated Mild COc1cc2c3c(c1)O[C@](COC(C)=O)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@]41C)[C@@H](C2)C3=O ZINC000587448531 KI Annotated Mild COc1cc2c3c(c1)OC1(c4cc(S(=O)(=O)Cl)ccc4-c4ccc(S(=O)(=O)Cl)cc41)[C@@H](C2)C3=O ZINC000587449322 KI Annotated Unstable C=CCn1c(Cl)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)sc1=NS(=O)(=O)c1cccs1 ZINC000587449740 KI Annotated Mild COC(=O)c1ccc([C@@]2(C(Br)Br)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1 ZINC000587449744 KI Annotated Reactive C=CCn1c(Cl)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)sc1=NS(=O)(=O)c1cccs1 ZINC000587449745 KI Annotated Mild COC(=O)c1ccc([C@]2(C(Br)Br)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1 ZINC000587449748 KI Annotated Reactive COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4cccc(S(=O)(=O)N5CCOCC5)c4)c1C)[C@@H](C2)C3=O ZINC000587450354 KI Annotated Reactive COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4cccc(S(=O)(=O)N5CCOCC5)c4)c1C)[C@@H](C2)C3=O ZINC000587450356 KI Annotated Reactive COc1cc2c3c(c1)O[C@](CCl)([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)[C@@H](C2)C3=O ZINC000587450935 KI Annotated Reactive COc1cc2c3c(c1)O[C@@](CCl)([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)[C@@H](C2)C3=O ZINC000587450937 KI Annotated Reactive CCOC(=O)C1=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2c(OC[C@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587451510 KI Annotated Anodyne CCOC(=O)C1=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2c(OC[C@@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587451518 KI Annotated Anodyne CCOC(=O)C1=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2c(OC[C@@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587451520 KI Annotated Anodyne CCOC(=O)C1=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2c(OC[C@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587451521 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC ZINC000587452948 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC ZINC000587452950 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC ZINC000587452954 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC ZINC000587452957 KI Annotated Anodyne COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24C[C@]2(CO4)Oc4cc(OC)cc5c4C(=O)[C@H]2C5)[C@H]13 ZINC000587453684 KI Annotated Mild COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24C[C@@]2(CO4)Oc4cc(OC)cc5c4C(=O)[C@H]2C5)[C@H]13 ZINC000587453863 KI Annotated Mild COc1cc2c3c(c1)O[C@@]1(/C(=C\c4cc(OC)c(OC)c(OC)c4)Oc4cc(OCC(=O)O)ccc41)[C@@H](C2)C3=O ZINC000587454366 KI Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(/C(=C/c4cc(OC)c(OC)c(OC)c4)Oc4cc(OCC(=O)O)ccc41)[C@@H](C2)C3=O ZINC000587454368 KI Annotated Anodyne COc1cc2c3c(c1)O[C@]1(/C(=C/c4cc(OC)c(OC)c(OC)c4)Oc4cc(OCC(=O)O)ccc41)[C@@H](C2)C3=O ZINC000587454370 KI Annotated Anodyne COc1cc2c3c(c1)O[C@]1(/C(=C\c4cc(OC)c(OC)c(OC)c4)Oc4cc(OCC(=O)O)ccc41)[C@@H](C2)C3=O ZINC000587454372 KI Annotated Anodyne COC1=C(c2ccc(OC)c(O)c2)Oc2cc(OC)c(OC)c(O)c2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587454803 KI Annotated Anodyne COC1=C(c2ccc(OC)c(O)c2)Oc2cc(OC)c(OC)c(O)c2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587454804 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1ccc(Br)cc1)([C@H](C)NC(=O)CCC(=O)O)CC2=O ZINC000587457049 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1)([C@@H](C)NC(=O)CCC(=O)O)CC2=O ZINC000587457051 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1)([C@H](C)NC(=O)CCC(=O)O)CC2=O ZINC000587457053 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1ccc(Br)cc1)([C@@H](C)NC(=O)CCC(=O)O)CC2=O ZINC000587457055 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c1C)CC2=O ZINC000587460736 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c1C)CC2=O ZINC000587460753 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H]2[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]2[C@H]4[C@H]1Br ZINC000587461097 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H]2[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]2[C@H]4[C@H]1Br ZINC000587461098 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]2[C@H]4[C@H]1Br ZINC000587461099 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]2[C@H]4[C@H]1Br ZINC000587461100 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]1[C@@]1(Cl)[C@@]2(Cl)C(OC)(OC)[C@@]3(Cl)[C@]41Cl ZINC000587462709 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]1[C@]1(Cl)[C@@]2(Cl)C(OC)(OC)[C@@]3(Cl)[C@]41Cl ZINC000587462710 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]1[C@@]1(Cl)[C@@]2(Cl)C(OC)(OC)[C@@]3(Cl)[C@@]41Cl ZINC000587462711 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]1[C@]1(Cl)[C@@]2(Cl)C(OC)(OC)[C@@]3(Cl)[C@@]41Cl ZINC000587462712 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1)CC2=O ZINC000587464113 KI Annotated Unstable CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1)CC2=O ZINC000587464114 KI Annotated Unstable CCCc1c(O)ccc2c1O[C@@](c1cc(C(F)(F)F)ccc1S(C)(=O)=O)(c1c(C)nn(C)c1O)CC2=O ZINC000587464945 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1cc(C(F)(F)F)ccc1S(C)(=O)=O)(c1c(C)nn(C)c1O)CC2=O ZINC000587464946 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1cc(C#N)c(=O)n(CCCOC)c1)(c1cc(F)ccc1O)CC2=O ZINC000587465243 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](c1cc(C#N)c(=O)n(CCCOC)c1)(c1cc(F)ccc1O)CC2=O ZINC000587465244 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587466473 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587466475 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587466478 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587466482 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CC(C(=O)OC)(C(=O)OC)C(=O)c1cc(F)cc(F)c1)(c1ccc(S(C)(=O)=O)cc1)CC2=O ZINC000587467139 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CC(C(=O)OC)(C(=O)OC)C(=O)c1cc(F)cc(F)c1)(c1ccc(S(C)(=O)=O)cc1)CC2=O ZINC000587467140 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1cc(F)cc(F)c1)(C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)C(=O)OC)CC2=O ZINC000587467760 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](c1cc(F)cc(F)c1)(C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)C(=O)OC)CC2=O ZINC000587467763 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](Cn1cc(C(=O)OCC)nc1C(=O)OCC)(c1ccccc1)CC2=O ZINC000587468899 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](Cn1cc(C(=O)OCC)nc1C(=O)OCC)(c1ccccc1)CC2=O ZINC000587468900 KI Annotated Anodyne CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 ZINC000587469058 KI Annotated Anodyne CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 ZINC000587469059 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)ccc(O)c2C(=O)c2c(NCCN(C)C)ccc(NCCN(C)C)c21 ZINC000587469193 KI Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)ccc(O)c2C(=O)c2c(NCCN(C)C)ccc(NCCN(C)C)c21 ZINC000587469199 KI Annotated Clean CCCc1c(O)ccc2c1OC1(CC2=O)c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587469376 KI Annotated Bother CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21 ZINC000587470474 KI Annotated Bother CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21 ZINC000587470475 KI Annotated Bother CCCc1c(O)ccc2c1OC1(CC2=O)c2c([N+](=O)[O-])ccc(O)c2C(=O)c2c(O)ccc([N+](=O)[O-])c21 ZINC000587471500 KI Annotated Bother CCCc1c(O)ccc2c1O[C@](Cn1cc(C(=O)OCC)nc1C(=O)OCC)(c1ccc(OC)cc1)CC2=O ZINC000587472032 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](Cn1cc(C(=O)OCC)nc1C(=O)OCC)(c1ccc(OC)cc1)CC2=O ZINC000587472036 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CO)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O[C@@H]5CCCCO5)[C@H](C)O3)C1)C(=O)c1c(OC)cccc1C4=O)CC2=O ZINC000587472340 KI Annotated Clean CCCc1c(O)ccc2c1O[C@@](CO)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O[C@H]5CCCCO5)[C@H](C)O3)C1)C(=O)c1c(OC)cccc1C4=O)CC2=O ZINC000587472341 KI Annotated Clean CCCc1c(O)ccc2c1O[C@](CO)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O[C@H]5CCCCO5)[C@H](C)O3)C1)C(=O)c1c(OC)cccc1C4=O)CC2=O ZINC000587472342 KI Annotated Clean CCCc1c(O)ccc2c1O[C@@](CO)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O[C@@H]5CCCCO5)[C@H](C)O3)C1)C(=O)c1c(OC)cccc1C4=O)CC2=O ZINC000587472343 KI Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(CC=C3C(=CC1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c13)CC2=O ZINC000587473383 KI Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC=C3C(=CC1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c13)CC2=O ZINC000587473384 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](Cn1nc(C(=O)OCC)cc1C(=O)OCC)(c1ccc(OC)c(OC)c1)CC2=O ZINC000587474094 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](Cn1nc(C(=O)OCC)cc1C(=O)OCC)(c1ccc(OC)c(OC)c1)CC2=O ZINC000587474095 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12CN(c1ccc(C)cc1)C(=O)O2 ZINC000587474618 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12CN(c1ccc(C)cc1)C(=O)O2 ZINC000587474619 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)CC2=O ZINC000587474770 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)CC2=O ZINC000587474772 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cccc(OC(C)=O)c2C(=O)c2c(OC(C)=O)cc(C(=O)O)cc21 ZINC000587476072 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(OC(C)=O)c2C(=O)c2c(OC(C)=O)cc(C(=O)O)cc21 ZINC000587476073 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](c1c(O)cc(C)cc1O)(c1c(OC)cc(O)cc1C(=O)OC)CC2=O ZINC000587476084 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1c(O)cc(C)cc1O)(c1c(OC)cc(O)cc1C(=O)OC)CC2=O ZINC000587476085 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(OC)c2)Oc2cc(OC)cc(O)c21 ZINC000587476479 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(OC)c2)Oc2cc(OC)cc(O)c21 ZINC000587476488 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(OC)c2)Oc2cc(OC)cc(O)c21 ZINC000587476493 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(OC)c2)Oc2cc(OC)cc(O)c21 ZINC000587476496 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(N3CCN(C(=O)CN(CC(=O)O)c4ccccc4)CC3)cc1)CC2=O ZINC000587476646 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N3CCN(C(=O)CN(CC(=O)O)c4ccccc4)CC3)cc1)CC2=O ZINC000587476650 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](Cn1nc(C(=O)OCC)cc1C(=O)OCC)(c1ccc(OC)cc1)CC2=O ZINC000587477080 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](Cn1nc(C(=O)OCC)cc1C(=O)OCC)(c1ccc(OC)cc1)CC2=O ZINC000587477081 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(Cc2ccc(OC)cc2)[C@@H](c2cccnc2)[C@H]1C(=O)OCC ZINC000587477256 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(Cc2ccc(OC)cc2)[C@H](c2cccnc2)[C@@H]1C(=O)OCC ZINC000587477259 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(Cc2ccc(OC)cc2)[C@H](c2cccnc2)[C@H]1C(=O)OCC ZINC000587477262 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(Cc2ccc(OC)cc2)[C@@H](c2cccnc2)[C@@H]1C(=O)OCC ZINC000587477266 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(CC[C@@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O)CC2=O ZINC000587477277 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(CC[C@@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O)CC2=O ZINC000587477282 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(CC[C@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O)CC2=O ZINC000587477285 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(CC[C@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O)CC2=O ZINC000587477287 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@]1(CCC(C)=O)C(=O)OC)CC2=O ZINC000587478343 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@]1(CCC(C)=O)C(=O)OC)CC2=O ZINC000587478347 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@]1(CCC(C)=O)C(=O)OC)CC2=O ZINC000587478354 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@]1(CCC(C)=O)C(=O)OC)CC2=O ZINC000587478360 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000587479718 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000587479726 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000587479732 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000587479740 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]31C)CC2=O ZINC000587479957 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]31C)CC2=O ZINC000587479969 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc1)CC2=O ZINC000587481140 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc1)CC2=O ZINC000587481142 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H]2C=C(CO)[C@H]3OO[C@]34[C@@H](O)C(C)=C[C@]14[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000587481388 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H]2C=C(CO)[C@H]3OO[C@]34[C@@H](O)C(C)=C[C@]14[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000587481419 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c1=O)CC2=O ZINC000587481617 KI Annotated Clean CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c1=O)CC2=O ZINC000587481621 KI Annotated Clean CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c1=O)CC2=O ZINC000587481789 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c1=O)CC2=O ZINC000587481795 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(OC)c(OC)c(O)c21 ZINC000587481887 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(OC)c(OC)c(O)c21 ZINC000587481889 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(OC)c(OC)c(O)c21 ZINC000587481892 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(OC)c(OC)c(O)c21 ZINC000587481898 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]31C)CC2=O ZINC000587482235 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]31C)CC2=O ZINC000587482238 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@]31C)CC2=O ZINC000587482239 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@]31C)CC2=O ZINC000587482241 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCC(C(=O)OCC)CC3)nc3c(C)cccn3c1=O)CC2=O ZINC000587482719 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCC(C(=O)OCC)CC3)nc3c(C)cccn3c1=O)CC2=O ZINC000587482731 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(OC(C)=O)cccc2C(=O)c2cc(C(=O)O)cc(OC(C)=O)c21 ZINC000587484217 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(OC(C)=O)cccc2C(=O)c2cc(C(=O)O)cc(OC(C)=O)c21 ZINC000587484220 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(c4ccccc4OC)CC3)nc3ccccn3c1=O)CC2=O ZINC000587484363 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(c4ccccc4OC)CC3)nc3ccccn3c1=O)CC2=O ZINC000587484364 KI Annotated Anodyne C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)[C@@]1(CO)CC(=O)c2ccc(O)c(CCC)c2O1 ZINC000587484551 KI Annotated Mild C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)[C@]1(CO)CC(=O)c2ccc(O)c(CCC)c2O1 ZINC000587484552 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c1=O)CC2=O ZINC000587485155 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c1=O)CC2=O ZINC000587485156 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(cc(OC)c(OC)c2O)O[C@@H]1c1ccc(O)cc1 ZINC000587485476 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(cc(OC)c(OC)c2O)O[C@H]1c1ccc(O)cc1 ZINC000587485479 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(cc(OC)c(OC)c2O)O[C@@H]1c1ccc(O)cc1 ZINC000587485481 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(cc(OC)c(OC)c2O)O[C@H]1c1ccc(O)cc1 ZINC000587485484 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3c(c1)OCCOCCOCCOCCOCCO3)CC2=O ZINC000587485864 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1ccc3c(c1)OCCOCCOCCOCCOCCO3)CC2=O ZINC000587485867 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(c4ccccc4)CC3)nc3ccccn3c1=O)CC2=O ZINC000587486198 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(c4ccccc4)CC3)nc3ccccn3c1=O)CC2=O ZINC000587486201 KI Annotated Anodyne C=CC(C)(C)[C@@]12C[C@@]3(CC(=O)c4ccc(O)c(CCC)c4O3)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587486203 KI Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(CC(=O)c4ccc(O)c(CCC)c4O3)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587486218 KI Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(CC(=O)c4ccc(O)c(CCC)c4O3)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587486233 KI Annotated Mild C=CC(C)(C)[C@@]12C[C@@]3(CC(=O)c4ccc(O)c(CCC)c4O3)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587486244 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](Cn1c(=O)c(=O)n(C)c3ccccc31)(c1ccc3c(c1)CCC3)CC2=O ZINC000587486849 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](Cn1c(=O)c(=O)n(C)c3ccccc31)(c1ccc3c(c1)CCC3)CC2=O ZINC000587486850 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2=O ZINC000587487251 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2=O ZINC000587487284 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c1=O)CC2=O ZINC000587487335 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c1=O)CC2=O ZINC000587487344 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)CC([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)=Cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c21 ZINC000587487424 KI Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)CC([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)=Cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c21 ZINC000587487433 KI Annotated Clean CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c1C)CC2=O ZINC000587488082 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c1C)CC2=O ZINC000587488109 KI Annotated Reactive CCCc1c(O)ccc2c1O[C@](c1cc(C#N)c(=O)n(CCCOC)c1)(c1cc(OC)ccc1O)CC2=O ZINC000587488614 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](c1cc(C#N)c(=O)n(CCCOC)c1)(c1cc(OC)ccc1O)CC2=O ZINC000587488615 KI Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)=Cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c2C1=O ZINC000587488925 KI Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)=Cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c2C1=O ZINC000587488926 KI Annotated Clean CCCc1c(O)ccc2c1O[C@]1(C=C(CSc3nc4cc(C(=O)OC)ccc4o3)OCC1=O)CC2=O ZINC000587489022 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(C=C(CSc3nc4cc(C(=O)OC)ccc4o3)OCC1=O)CC2=O ZINC000587489025 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(C=C(CSc3nc4ccccc4c(=O)n3CC)OCC1=O)CC2=O ZINC000587489299 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(C=C(CSc3nc4ccccc4c(=O)n3CC)OCC1=O)CC2=O ZINC000587489414 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc13)CC2=O ZINC000587489628 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc13)CC2=O ZINC000587489636 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H](O)C(C)=O ZINC000587490421 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1[C@H](c1ccccc1)[C@@H](O)C(C)=O ZINC000587490429 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1[C@H](c1ccccc1)[C@H](O)C(C)=O ZINC000587490434 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1[C@@H](c1ccccc1)[C@H](O)C(C)=O ZINC000587490436 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21 ZINC000587491015 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21 ZINC000587491017 KI Annotated Mild CCCc1c(O)ccc2c1O[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]31C)CC2=O ZINC000587491020 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]31C)CC2=O ZINC000587491022 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c1C)CC2=O ZINC000587491569 KI Annotated Clean CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c1C)CC2=O ZINC000587491570 KI Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(COC(CSc3nc4ccccc4c(=O)n3CC)=CC1=O)CC2=O ZINC000587492237 KI Annotated Mild CCCc1c(O)ccc2c1O[C@]1(COC(CSc3nc4ccccc4c(=O)n3CC)=CC1=O)CC2=O ZINC000587492239 KI Annotated Mild CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2=O ZINC000587492436 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2=O ZINC000587492438 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587492994 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587492999 KI Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@H]1CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H]4C[C@@]31[C@@H](O)O4)CC2=O ZINC000587494678 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CO)([C@H]1CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H]4C[C@@]31[C@@H](O)O4)CC2=O ZINC000587494680 KI Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(COC(CSc3nc4cc(C(=O)OC)ccc4o3)=CC1=O)CC2=O ZINC000587495190 KI Annotated Mild CCCc1c(O)ccc2c1O[C@]1(COC(CSc3nc4cc(C(=O)OC)ccc4o3)=CC1=O)CC2=O ZINC000587495193 KI Annotated Mild CCCc1c(O)ccc2c1OC(c1nc3c(s1)CN(C)CC3)(c1nc3c(s1)CN(C)CC3)CC2=O ZINC000587497514 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7ccc8c(c7O6)CCCC8)[C@@H]3[C@@]1(Cl)[C@]5(Cl)[C@]42Cl ZINC000587500533 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3[C@H]4C(=O)[C@@H]5[C@H]([C@]36CC(=O)c3ccc7c(c3O6)CCCC7)[C@@]2(Cl)[C@]5(Cl)[C@]41Cl ZINC000587500534 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7ccc8c(c7O6)CCCC8)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl ZINC000587500535 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7ccc8c(c7O6)CCCC8)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl ZINC000587500536 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OCC ZINC000587504863 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OCC ZINC000587504867 KI Annotated Anodyne CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587507851 KI Annotated Clean CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587507852 KI Annotated Clean COCCCn1cc([C@@]2(c3cc(F)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O ZINC000587507956 KI Annotated Mild COCCCn1cc([C@]2(c3cc(F)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O ZINC000587507957 KI Annotated Mild COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587508175 KI Annotated Unstable COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587508178 KI Annotated Unstable COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587509698 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587509706 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587509711 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587509718 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587509861 KI Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587509864 KI Annotated Mild O=C1C[C@@](CI)(CN2C(=O)c3ccccc3C2=O)Oc2c1ccc1c2CCCC1 ZINC000587510060 KI Annotated Reactive O=C1C[C@](CI)(CN2C(=O)c3ccccc3C2=O)Oc2c1ccc1c2CCCC1 ZINC000587510062 KI Annotated Reactive O=C1CC2(Oc3c1ccc1c3CCCC1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c([N+](=O)[O-])ccc(O)c12 ZINC000587510423 KI Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587512170 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587512173 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587512175 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587512178 KI Annotated Clean COc1cccc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587512326 KI Annotated Anodyne COc1cccc2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587512331 KI Annotated Anodyne COc1cccc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587512334 KI Annotated Anodyne COc1cccc2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587512337 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587512521 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587512526 KI Annotated Anodyne O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587512966 KI Annotated Bother O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587512967 KI Annotated Bother O=C1CC2(Oc3c1ccc1c3CCCC1)c1c([N+](=O)[O-])ccc(O)c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587514554 KI Annotated Bother CC(=O)N1CCC2(CC1)C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccc(OCC(=O)O)cc1O2 ZINC000587515541 KI Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccc(OCC(=O)O)cc1O2 ZINC000587515542 KI Annotated Anodyne Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34CC(=O)c3ccc5c(c3O4)CCCC5)OC2=O)cc1 ZINC000587518394 KI Annotated Anodyne Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34CC(=O)c3ccc5c(c3O4)CCCC5)OC2=O)cc1 ZINC000587518395 KI Annotated Anodyne COCCCn1cc([C@]2(c3cc(OC)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O ZINC000587518511 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(OC)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O ZINC000587518512 KI Annotated Mild CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587521135 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587521140 KI Annotated Anodyne O=C1C[C@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)Oc2c1ccc1c2CCCC1 ZINC000587527237 KI Annotated Anodyne O=C1C[C@@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)Oc2c1ccc1c2CCCC1 ZINC000587527244 KI Annotated Anodyne C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529131 KI Annotated Mild C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529135 KI Annotated Mild CN1[C@@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sc(Cl)cc2S1(=O)=O ZINC000587529779 KI Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sc(Cl)cc2S1(=O)=O ZINC000587529780 KI Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sc(Cl)cc2S1(=O)=O ZINC000587529782 KI Annotated Anodyne CN1[C@@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sc(Cl)cc2S1(=O)=O ZINC000587529785 KI Annotated Anodyne C[C@]12C[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO ZINC000587529862 KI Annotated Mild C[C@]12C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO ZINC000587529863 KI Annotated Mild O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587531608 KI Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587531610 KI Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587531614 KI Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587531616 KI Annotated Anodyne O=C1C[C@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)Oc2c1ccc1c2CCCC1 ZINC000587532450 KI Annotated Anodyne O=C1C[C@@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)Oc2c1ccc1c2CCCC1 ZINC000587532455 KI Annotated Anodyne COC(=O)c1ccc2oc(SCC3=CC(=O)[C@]4(CO3)CC(=O)c3ccc5c(c3O4)CCCC5)nc2c1 ZINC000587532872 KI Annotated Mild COC(=O)c1ccc2oc(SCC3=CC(=O)[C@@]4(CO3)CC(=O)c3ccc5c(c3O4)CCCC5)nc2c1 ZINC000587532873 KI Annotated Mild CCn1c(SCC2=C[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C(=O)CO2)nc2ccccc2c1=O ZINC000587533262 KI Annotated Anodyne CCn1c(SCC2=C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C(=O)CO2)nc2ccccc2c1=O ZINC000587533266 KI Annotated Anodyne CCn1c(SCC2=CC(=O)[C@]3(CO2)CC(=O)c2ccc4c(c2O3)CCCC4)nc2ccccc2c1=O ZINC000587533670 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@@]3(CO2)CC(=O)c2ccc4c(c2O3)CCCC4)nc2ccccc2c1=O ZINC000587533673 KI Annotated Mild COC(=O)c1ccc2oc(SCC3=C[C@@]4(CC(=O)c5ccc6c(c5O4)CCCC6)C(=O)CO3)nc2c1 ZINC000587533820 KI Annotated Anodyne COC(=O)c1ccc2oc(SCC3=C[C@]4(CC(=O)c5ccc6c(c5O4)CCCC6)C(=O)CO3)nc2c1 ZINC000587533821 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 ZINC000587534121 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 ZINC000587534127 KI Annotated Anodyne O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587534376 KI Annotated Clean O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587534378 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587534941 KI Annotated Clean COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587534944 KI Annotated Clean COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587534945 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587534946 KI Annotated Clean CN1CCc2nc(C3(c4nc5c(s4)CN(C)CC5)CC(=O)c4ccc5c(c4O3)CCCC5)sc2C1 ZINC000587535494 KI Annotated Anodyne C[C@@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587536479 KI Annotated Anodyne C[C@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587536480 KI Annotated Anodyne COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)CC1=O ZINC000587536496 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)CC1=O ZINC000587536497 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)CC1=O ZINC000587536498 KI Annotated Mild COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)CC1=O ZINC000587536499 KI Annotated Mild COc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC(=O)O ZINC000587538514 KI Annotated Anodyne COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(=O)O ZINC000587538521 KI Annotated Anodyne COc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(=O)O ZINC000587538523 KI Annotated Anodyne COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC(=O)O ZINC000587538526 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCN1C(=O)c2ccccc2C1=O ZINC000587539745 KI Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)CCN1C(=O)c2ccccc2C1=O ZINC000587539759 KI Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCN1C(=O)c2ccccc2C1=O ZINC000587539761 KI Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)CCN1C(=O)c2ccccc2C1=O ZINC000587539764 KI Annotated Reactive O=C(CCl)NC[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587539772 KI Annotated Reactive O=C(CCl)NC[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587539776 KI Annotated Reactive O=C(CCl)NC[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587539778 KI Annotated Reactive O=C(CCl)NC[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587539780 KI Annotated Reactive COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)O ZINC000587540435 KI Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)O ZINC000587540436 KI Annotated Anodyne COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)O ZINC000587540437 KI Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)O ZINC000587540438 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587541109 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587541110 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587541111 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587541112 KI Annotated Anodyne CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587542198 KI Annotated Anodyne CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587542199 KI Annotated Anodyne CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587542200 KI Annotated Anodyne CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587542203 KI Annotated Anodyne O=C(O)c1cn(CCOc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2Cl)nn1 ZINC000587542329 KI Annotated Anodyne O=C(O)c1cn(CCOc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2Cl)nn1 ZINC000587542332 KI Annotated Anodyne O=C(O)c1cn(CCOc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2Cl)nn1 ZINC000587542334 KI Annotated Anodyne O=C(O)c1cn(CCOc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2Cl)nn1 ZINC000587542336 KI Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)N(C)C ZINC000587543021 KI Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)N(C)C ZINC000587543023 KI Annotated Anodyne COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)N(C)C ZINC000587543024 KI Annotated Anodyne COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(=O)N(C)C ZINC000587543025 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 ZINC000587545104 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 ZINC000587545106 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 ZINC000587545107 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 ZINC000587545108 KI Annotated Anodyne Cc1nn(C)c(O)c1[C@@]1(c2cc(C(F)(F)F)ccc2S(C)(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587545151 KI Annotated Anodyne Cc1nn(C)c(O)c1[C@@]1(c2cc(C(F)(F)F)ccc2S(C)(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587545152 KI Annotated Anodyne Cc1nn(C)c(O)c1[C@]1(c2cc(C(F)(F)F)ccc2S(C)(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587545153 KI Annotated Anodyne Cc1nn(C)c(O)c1[C@]1(c2cc(C(F)(F)F)ccc2S(C)(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587545154 KI Annotated Anodyne COCCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587545426 KI Annotated Anodyne COCCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587545427 KI Annotated Anodyne COCCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587545428 KI Annotated Anodyne COCCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587545429 KI Annotated Anodyne O=C1[C@H](Br)[C@H]2[C@H]3[C@H](Br)[C@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[C@@H]4[C@H]3C[C@H]2[C@@H]14 ZINC000587546218 KI Annotated Reactive O=C1[C@H]2[C@@H]3C[C@H]4[C@H]([C@H](Br)[C@]5(Oc6ccccc6C(=O)[C@@H]5C(=O)c5ccco5)[C@H]24)[C@@H]3[C@H]1Br ZINC000587546223 KI Annotated Reactive O=C1[C@H]2[C@@H]3C[C@H]4[C@H]([C@H](Br)[C@]5(Oc6ccccc6C(=O)[C@@H]5C(=O)c5ccco5)[C@@H]24)[C@@H]3[C@H]1Br ZINC000587546226 KI Annotated Reactive O=C1[C@@H]2[C@@H]3C[C@H]4[C@H]([C@H](Br)[C@]5(Oc6ccccc6C(=O)[C@@H]5C(=O)c5ccco5)[C@@H]42)[C@@H]3[C@H]1Br ZINC000587546228 KI Annotated Reactive COc1ccc(Cl)cc1[C@]1([C@H]2CCCN(C=O)C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587548334 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@@H]2CCCN(C=O)C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587548346 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@@H]2CCCN(C=O)C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587548349 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@H]2CCCN(C=O)C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587548352 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587548729 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587548736 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587548738 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587548740 KI Annotated Anodyne CN1CCN(C[C@@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587549904 KI Annotated Anodyne CN1CCN(C[C@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587549905 KI Annotated Anodyne CN1CCN(C[C@@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587549906 KI Annotated Anodyne CN1CCN(C[C@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587549907 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587550254 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587550255 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587550256 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587550257 KI Annotated Anodyne CC(C)(C)[C@]1(Cn2nnn(-c3ccccc3Cl)c2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587550816 KI Annotated Anodyne CC(C)(C)[C@@]1(Cn2nnn(-c3ccccc3Cl)c2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587550818 KI Annotated Anodyne CC(C)(C)[C@]1(Cn2nnn(-c3ccccc3Cl)c2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587550819 KI Annotated Anodyne CC(C)(C)[C@@]1(Cn2nnn(-c3ccccc3Cl)c2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587550820 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587551160 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587551161 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587551162 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587551163 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(Oc7ccccc7C(=O)[C@@H]6C(=O)c6ccco6)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl ZINC000587551188 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(Oc7ccccc7C(=O)[C@@H]6C(=O)c6ccco6)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl ZINC000587551189 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3[C@H]4C(=O)[C@@H]5[C@@H]([C@@]2(Cl)[C@]5(Cl)[C@]41Cl)[C@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587551190 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@H]5[C@](Cl)([C@]1(Cl)[C@H]3[C@@]51Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@]42Cl ZINC000587551191 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587553107 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587553112 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587553113 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587553114 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587553525 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587553533 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587553535 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587553537 KI Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](c5cc6c(O)nc(O)nc6nc5[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000587553707 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1 ZINC000587554433 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1 ZINC000587554446 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1 ZINC000587554450 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1 ZINC000587554453 KI Annotated Anodyne CC(=O)O[C@]1(c2ccc3c(O)nc(O)nc3n2)CC[C@H]2[C@@H]3CCC4=CC(NOCC(=O)O)=CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000587555757 KI Annotated Anodyne COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587556093 KI Annotated Unstable COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587556101 KI Annotated Unstable COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587556103 KI Annotated Unstable COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587556106 KI Annotated Unstable C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587556989 KI Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587556990 KI Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587556991 KI Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587556992 KI Annotated Mild O=C(O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557931 KI Annotated Anodyne O=C(O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557932 KI Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557933 KI Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557934 KI Annotated Anodyne CC[C@H](c1ccc2c(O)nc(O)nc2n1)c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)c(OC)c1 ZINC000587560068 KI Annotated Anodyne CC[C@@H](c1ccc2c(O)nc(O)nc2n1)c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)c(OC)c1 ZINC000587560069 KI Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1c1cc3c(O)nc(O)nc3nc1[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000587560738 KI Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 ZINC000587562683 KI Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)C2=CC[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@H]21 ZINC000587562684 KI Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]21 ZINC000587562685 KI Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)C2=CC[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]21 ZINC000587562686 KI Annotated Anodyne CCOC(=O)c1c(Nc2nc3ccccc3nc2Cl)sc(-c2ccc3c(O)nc(O)nc3n2)c1C ZINC000587563384 KI Annotated Anodyne COc1cc(C)ccc1OCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587564162 KI Annotated Anodyne Cc1cccc(OCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1C ZINC000587564718 KI Annotated Anodyne Cc1cc(C)cc(OCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587565013 KI Annotated Anodyne COc1cc(C)ccc1OCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587565042 KI Annotated Anodyne Cc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587565751 KI Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587566345 KI Annotated Anodyne CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587567954 KI Annotated Anodyne CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587567961 KI Annotated Anodyne CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587567963 KI Annotated Anodyne CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587567965 KI Annotated Anodyne C=CCn1cc([C@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587568515 KI Annotated Mild C=CCn1cc([C@@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587568518 KI Annotated Mild C=CCn1cc([C@@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587568519 KI Annotated Mild C=CCn1cc([C@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587568520 KI Annotated Mild CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 ZINC000587569151 KI Annotated Anodyne CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 ZINC000587569152 KI Annotated Anodyne CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 ZINC000587569153 KI Annotated Anodyne CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 ZINC000587569154 KI Annotated Anodyne CNc1ccc(NCCO)c2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587569250 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587569260 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587569262 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587569265 KI Annotated Clean CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(F)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587569578 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(F)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587569579 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(F)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587569580 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(F)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587569581 KI Annotated Bother O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)nc2c1OCCC2 ZINC000587569801 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)nc2c1OCCC2 ZINC000587569802 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)nc2c1OCCC2 ZINC000587569803 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)nc2c1OCCC2 ZINC000587569804 KI Annotated Anodyne COC(=O)C[C@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587570257 KI Annotated Anodyne COC(=O)C[C@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587570258 KI Annotated Anodyne COC(=O)C[C@@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587570259 KI Annotated Anodyne COC(=O)C[C@@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587570260 KI Annotated Anodyne COCCCn1cc([C@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587570503 KI Annotated Mild COCCCn1cc([C@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587570509 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587570511 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587570513 KI Annotated Mild CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OCC ZINC000587570957 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OCC ZINC000587570958 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OCC ZINC000587570959 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OCC ZINC000587570960 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])cc(I)c1O ZINC000587571238 KI Annotated Bother O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])cc(I)c1O ZINC000587571239 KI Annotated Bother O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])cc(I)c1O ZINC000587571240 KI Annotated Bother O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])cc(I)c1O ZINC000587571241 KI Annotated Bother COc1nc(OC)c(OC)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1I ZINC000587571291 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1I ZINC000587571292 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1I ZINC000587571293 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1I ZINC000587571294 KI Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)NC(=O)OCc1ccccc1 ZINC000587571347 KI Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)NC(=O)OCc1ccccc1 ZINC000587571348 KI Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)NC(=O)OCc1ccccc1 ZINC000587571349 KI Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)NC(=O)OCc1ccccc1 ZINC000587571350 KI Annotated Anodyne CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587572742 KI Annotated Clean CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587572750 KI Annotated Clean CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587572753 KI Annotated Clean CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587572755 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587573276 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587573277 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587573278 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587573279 KI Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-] ZINC000587573944 KI Annotated Bother O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-] ZINC000587573946 KI Annotated Bother O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-] ZINC000587573949 KI Annotated Bother O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-] ZINC000587573951 KI Annotated Bother O=C1c2c(O)ccc([N+](=O)[O-])c2C2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587575946 KI Annotated Bother O=C1c2c(O)ccc([N+](=O)[O-])c2C2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587575957 KI Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577048 KI Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587577056 KI Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587577059 KI Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577061 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587577246 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587577247 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587577248 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587577249 KI Annotated Bother O=C1c2c([N+](=O)[O-])ccc(O)c2C2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(O)ccc([N+](=O)[O-])c21 ZINC000587577282 KI Annotated Bother O=C1c2c([N+](=O)[O-])ccc(O)c2C2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)ccc([N+](=O)[O-])c21 ZINC000587577283 KI Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587577366 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587577370 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587577374 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587577377 KI Annotated Clean O=C1c2c([N+](=O)[O-])ccc(O)c2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587577562 KI Annotated Bother O=C1c2c([N+](=O)[O-])ccc(O)c2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587577563 KI Annotated Bother O=C1c2c([N+](=O)[O-])ccc(O)c2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587577564 KI Annotated Bother O=C1c2c([N+](=O)[O-])ccc(O)c2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587577565 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577897 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587577898 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587577900 KI Annotated Bother O=C(O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577901 KI Annotated Bother CCOC(=O)c1cn(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C(=O)OCC)n1 ZINC000587578482 KI Annotated Anodyne CCOC(=O)c1cn(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C(=O)OCC)n1 ZINC000587578492 KI Annotated Anodyne CCOC(=O)c1cn(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C(=O)OCC)n1 ZINC000587578494 KI Annotated Anodyne CCOC(=O)c1cn(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C(=O)OCC)n1 ZINC000587578496 KI Annotated Anodyne Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587579027 KI Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587579028 KI Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587579029 KI Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587579030 KI Annotated Bother COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 ZINC000587581027 KI Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000587581036 KI Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000587581037 KI Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 ZINC000587581038 KI Annotated Anodyne COc1cc2c(c(OC)c1OC)C1=CC[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)C=C1[C@@H](N)CC2 ZINC000587581299 KI Annotated Mild COc1cc2c(c(OC)c1OC)C1=CC[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)C=C1[C@@H](N)CC2 ZINC000587581300 KI Annotated Mild COc1cc2c(c(OC)c1OC)C1=CC[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)C=C1[C@@H](N)CC2 ZINC000587581301 KI Annotated Mild COc1cc2c(c(OC)c1OC)C1=CC[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)C=C1[C@@H](N)CC2 ZINC000587581302 KI Annotated Mild CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587581357 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587581362 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587581365 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587581366 KI Annotated Anodyne O=C(CCC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)ON1C(=O)CCC1=O ZINC000587581449 KI Annotated Mild O=C(CCC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)ON1C(=O)CCC1=O ZINC000587581452 KI Annotated Mild O=C(CCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)ON1C(=O)CCC1=O ZINC000587581453 KI Annotated Mild O=C(CCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)ON1C(=O)CCC1=O ZINC000587581455 KI Annotated Mild CC(C)(C)OC(=O)N1CCC([C@]2(C3C(=O)OC(C)(C)OC3=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587582130 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC([C@@]2(C3C(=O)OC(C)(C)OC3=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587582131 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC([C@]2(C3C(=O)OC(C)(C)OC3=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587582132 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC([C@@]2(C3C(=O)OC(C)(C)OC3=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587582133 KI Annotated Anodyne COC(=O)[C@]1(CC[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587582688 KI Annotated Anodyne COC(=O)[C@]1(CC[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587582689 KI Annotated Anodyne COC(=O)[C@]1(CC[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587582690 KI Annotated Anodyne COC(=O)[C@]1(CC[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587582691 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587582732 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587582733 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587582734 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587582735 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587584100 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587584101 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587584102 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587584103 KI Annotated Anodyne O=C1Oc2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H]1CN1C(=O)c2ccccc2C1=O ZINC000587584367 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O ZINC000587584368 KI Annotated Anodyne O=C1Oc2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H]1CN1C(=O)c2ccccc2C1=O ZINC000587584369 KI Annotated Anodyne O=C1Oc2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H]1CN1C(=O)c2ccccc2C1=O ZINC000587584370 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587584559 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587584560 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587584561 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587584562 KI Annotated Anodyne Cn1c(=O)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 ZINC000587587145 KI Annotated Anodyne Cn1c(=O)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 ZINC000587587148 KI Annotated Anodyne Cn1c(=O)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 ZINC000587587152 KI Annotated Anodyne Cn1c(=O)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 ZINC000587587155 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O ZINC000587587932 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O ZINC000587587934 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O ZINC000587587936 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O ZINC000587587937 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000587588092 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000587588100 KI Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000587588104 KI Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000587588108 KI Annotated Anodyne COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587588152 KI Annotated Anodyne COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587588163 KI Annotated Anodyne COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587588166 KI Annotated Anodyne COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587588168 KI Annotated Anodyne C=CC(C)(C)[C@@]12C[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587588792 KI Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587588794 KI Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587588796 KI Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587588797 KI Annotated Mild Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3C[C@H](C)O[C@@H](C)C3)nc12 ZINC000587588826 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587588835 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000587588837 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587588838 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O ZINC000587589385 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O ZINC000587589388 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O ZINC000587589390 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O ZINC000587589392 KI Annotated Anodyne COC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 ZINC000587589647 KI Annotated Anodyne COC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 ZINC000587589648 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587590141 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587590154 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587590156 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587590157 KI Annotated Anodyne O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(N3CCNCC3)c21 ZINC000587591319 KI Annotated Anodyne O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(N3CCNCC3)c21 ZINC000587591324 KI Annotated Anodyne O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(N3CCNCC3)c21 ZINC000587591330 KI Annotated Anodyne O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(N3CCNCC3)c21 ZINC000587591333 KI Annotated Anodyne COCCCn1cc([C@@]2(c3cc(OC)ccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587591593 KI Annotated Mild COCCCn1cc([C@]2(c3cc(OC)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587591607 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(OC)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587591610 KI Annotated Mild COCCCn1cc([C@]2(c3cc(OC)ccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587591614 KI Annotated Mild Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587591931 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587591935 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587591941 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587591945 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccn2c1=O ZINC000587592472 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccn2c1=O ZINC000587592475 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccn2c1=O ZINC000587592477 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccn2c1=O ZINC000587592479 KI Annotated Anodyne COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587592747 KI Annotated Anodyne COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587592748 KI Annotated Anodyne COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587592749 KI Annotated Anodyne COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587592750 KI Annotated Anodyne COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)CC2)cc1 ZINC000587592929 KI Annotated Clean COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)CC2)cc1 ZINC000587592930 KI Annotated Clean COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)CC2)cc1 ZINC000587592931 KI Annotated Clean COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)CC2)cc1 ZINC000587592932 KI Annotated Clean O=C1COc2ccc([C@]3(c4ccccc4C(=O)O)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2N1 ZINC000587594455 KI Annotated Anodyne O=C1COc2ccc([C@@]3(c4ccccc4C(=O)O)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2N1 ZINC000587594458 KI Annotated Anodyne O=C1COc2ccc([C@@]3(c4ccccc4C(=O)O)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2N1 ZINC000587594460 KI Annotated Anodyne O=C1COc2ccc([C@]3(c4ccccc4C(=O)O)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2N1 ZINC000587594463 KI Annotated Anodyne O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c1cccc2N1CCNCC1 ZINC000587595692 KI Annotated Anodyne O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c1cccc2N1CCNCC1 ZINC000587595693 KI Annotated Anodyne O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c1cccc2N1CCNCC1 ZINC000587595695 KI Annotated Anodyne O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c1cccc2N1CCNCC1 ZINC000587595696 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C ZINC000587595988 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C ZINC000587595990 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C ZINC000587595993 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C ZINC000587595996 KI Annotated Anodyne Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34Oc3ccccc3C(=O)[C@@H]4C(=O)c3ccco3)OC2=O)cc1 ZINC000587596057 KI Annotated Anodyne Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34Oc3ccccc3C(=O)[C@H]4C(=O)c3ccco3)OC2=O)cc1 ZINC000587596061 KI Annotated Anodyne Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34Oc3ccccc3C(=O)[C@@H]4C(=O)c3ccco3)OC2=O)cc1 ZINC000587596065 KI Annotated Anodyne Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34Oc3ccccc3C(=O)[C@H]4C(=O)c3ccco3)OC2=O)cc1 ZINC000587596068 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587597139 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587597140 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587597141 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587597142 KI Annotated Anodyne CC(=O)Oc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O ZINC000587598057 KI Annotated Anodyne CC(=O)Oc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O ZINC000587598062 KI Annotated Anodyne CC(=O)Oc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O ZINC000587598066 KI Annotated Anodyne CC(=O)Oc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O ZINC000587598069 KI Annotated Anodyne CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587598084 KI Annotated Anodyne CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587598086 KI Annotated Anodyne CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587598088 KI Annotated Anodyne CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587598091 KI Annotated Anodyne CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605663 KI Annotated Anodyne CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605664 KI Annotated Anodyne CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605666 KI Annotated Anodyne CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605667 KI Annotated Anodyne COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)cc1 ZINC000587605704 KI Annotated Anodyne COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)cc1 ZINC000587605707 KI Annotated Anodyne COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2=O)cc1 ZINC000587605710 KI Annotated Anodyne COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2=O)cc1 ZINC000587605713 KI Annotated Anodyne Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587605748 KI Annotated Clean Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587605752 KI Annotated Clean Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587605754 KI Annotated Clean Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587605756 KI Annotated Clean C[C@]1(c2ccc3c(c2)OCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605791 KI Annotated Anodyne C[C@]1(c2ccc3c(c2)OCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605793 KI Annotated Anodyne C[C@@]1(c2ccc3c(c2)OCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605795 KI Annotated Anodyne C[C@@]1(c2ccc3c(c2)OCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605798 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c1C2=O ZINC000587605877 KI Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c1C2=O ZINC000587605881 KI Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c1C2=O ZINC000587605882 KI Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c1C2=O ZINC000587605884 KI Annotated Clean Cc1ccc(S(=O)(=O)C[C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587605893 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587605894 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587605895 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587605896 KI Annotated Reactive CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2Br ZINC000587606017 KI Annotated Reactive CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2Br ZINC000587606018 KI Annotated Reactive CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2Br ZINC000587606019 KI Annotated Reactive CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2Br ZINC000587606020 KI Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000587606083 KI Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000587606088 KI Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000587606090 KI Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000587606093 KI Annotated Reactive O=C(O)c1cc2c(cc1C(=O)O)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587606252 KI Annotated Anodyne O=C(O)c1cc2c(cc1C(=O)O)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587606264 KI Annotated Anodyne O=C(O)c1cc2c(cc1C(=O)O)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587606265 KI Annotated Anodyne O=C(O)c1cc2c(cc1C(=O)O)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587606266 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000587606357 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000587606365 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000587606367 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000587606369 KI Annotated Anodyne COC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587606462 KI Annotated Clean COC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587606463 KI Annotated Clean COC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587606464 KI Annotated Clean COC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587606465 KI Annotated Clean C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606671 KI Annotated Mild C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606676 KI Annotated Mild C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606680 KI Annotated Mild C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606685 KI Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(S(=O)(=O)c1ccc(Br)cc1)CC2 ZINC000587606939 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(S(=O)(=O)c1ccc(Br)cc1)CC2 ZINC000587606940 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](O)O2)[C@H]1CC[C@@H]3[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607109 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](O)O2)[C@H]1CC[C@@H]3[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607110 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](O)O2)[C@H]1CC[C@@H]3[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607111 KI Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](O)O2)[C@H]1CC[C@@H]3[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607112 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607241 KI Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607246 KI Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607248 KI Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607250 KI Annotated Anodyne CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C4(C)C ZINC000587607693 KI Annotated Reactive CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C4(C)C ZINC000587607697 KI Annotated Reactive CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C4(C)C ZINC000587607700 KI Annotated Reactive CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C4(C)C ZINC000587607702 KI Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 ZINC000587608216 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 ZINC000587608217 KI Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 ZINC000587608218 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 ZINC000587608219 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608514 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608515 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608516 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608517 KI Annotated Anodyne O=C(O)CC[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608682 KI Annotated Anodyne O=C(O)CC[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608685 KI Annotated Anodyne O=C(O)CC[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608687 KI Annotated Anodyne O=C(O)CC[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608689 KI Annotated Anodyne C[C@]12C[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO ZINC000587609660 KI Annotated Mild C[C@]12C[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO ZINC000587609661 KI Annotated Mild C[C@]12C[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO ZINC000587609662 KI Annotated Mild C[C@]12C[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO ZINC000587609663 KI Annotated Mild O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587609787 KI Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587609792 KI Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587609797 KI Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587609799 KI Annotated Clean COC(=O)c1ccc2oc(SCC3=C[C@]4(Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)C(=O)CO3)nc2c1 ZINC000587610409 KI Annotated Anodyne COC(=O)c1ccc2oc(SCC3=C[C@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)C(=O)CO3)nc2c1 ZINC000587610412 KI Annotated Anodyne COC(=O)c1ccc2oc(SCC3=C[C@@]4(Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)C(=O)CO3)nc2c1 ZINC000587610415 KI Annotated Anodyne COC(=O)c1ccc2oc(SCC3=C[C@@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)C(=O)CO3)nc2c1 ZINC000587610417 KI Annotated Anodyne COc1cc(O)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1S(=O)(=O)O ZINC000587610504 KI Annotated Anodyne COc1cc(O)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1S(=O)(=O)O ZINC000587610505 KI Annotated Anodyne COc1cc(O)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1S(=O)(=O)O ZINC000587610506 KI Annotated Anodyne COc1cc(O)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1S(=O)(=O)O ZINC000587610507 KI Annotated Anodyne C[C@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587611512 KI Annotated Anodyne C[C@@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587611513 KI Annotated Anodyne C[C@@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587611514 KI Annotated Anodyne C[C@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587611515 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc2c(c1)OCO2)[C@@H](O)c1ccc2c(c1)OCO2 ZINC000587612019 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc2c(c1)OCO2)[C@@H](O)c1ccc2c(c1)OCO2 ZINC000587612021 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc2c(c1)OCO2)[C@H](O)c1ccc2c(c1)OCO2 ZINC000587612024 KI Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc2c(c1)OCO2)[C@H](O)c1ccc2c(c1)OCO2 ZINC000587612027 KI Annotated Anodyne CCn1c(SCC2=C[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)CO2)nc2ccccc2c1=O ZINC000587612656 KI Annotated Anodyne CCn1c(SCC2=C[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)CO2)nc2ccccc2c1=O ZINC000587612660 KI Annotated Anodyne CCn1c(SCC2=C[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)CO2)nc2ccccc2c1=O ZINC000587612661 KI Annotated Anodyne CCn1c(SCC2=C[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)CO2)nc2ccccc2c1=O ZINC000587612662 KI Annotated Anodyne COC(=O)c1ccc2oc(SCC3=CC(=O)[C@]4(CO3)Oc3ccccc3C(=O)[C@H]4C(=O)c3ccco3)nc2c1 ZINC000587612687 KI Annotated Mild COC(=O)c1ccc2oc(SCC3=CC(=O)[C@]4(CO3)Oc3ccccc3C(=O)[C@@H]4C(=O)c3ccco3)nc2c1 ZINC000587612688 KI Annotated Mild COC(=O)c1ccc2oc(SCC3=CC(=O)[C@@]4(CO3)Oc3ccccc3C(=O)[C@H]4C(=O)c3ccco3)nc2c1 ZINC000587612689 KI Annotated Mild COC(=O)c1ccc2oc(SCC3=CC(=O)[C@@]4(CO3)Oc3ccccc3C(=O)[C@@H]4C(=O)c3ccco3)nc2c1 ZINC000587612690 KI Annotated Mild O=C(O)c1cc(C(=O)O)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)O ZINC000587612802 KI Annotated Anodyne O=C(O)c1cc(C(=O)O)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(=O)O ZINC000587612803 KI Annotated Anodyne O=C(O)c1cc(C(=O)O)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(=O)O ZINC000587612804 KI Annotated Anodyne O=C(O)c1cc(C(=O)O)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)O ZINC000587612805 KI Annotated Anodyne C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@]4(CO)Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000587612820 KI Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@@]4(CO)Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000587612821 KI Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@]4(CO)Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000587612822 KI Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@@]4(CO)Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000587612823 KI Annotated Mild O=C(O)c1ccc([C@@]2(c3cc(C(=O)O)ccc3C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587613348 KI Annotated Anodyne O=C(O)c1ccc([C@@]2(c3cc(C(=O)O)ccc3C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587613349 KI Annotated Anodyne O=C(O)c1ccc([C@]2(c3cc(C(=O)O)ccc3C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587613350 KI Annotated Anodyne O=C(O)c1ccc([C@]2(c3cc(C(=O)O)ccc3C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587613351 KI Annotated Anodyne CCn1c(SCC2=CC(=O)[C@@]3(CO2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)nc2ccccc2c1=O ZINC000587614039 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@]3(CO2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)nc2ccccc2c1=O ZINC000587614042 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@]3(CO2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)nc2ccccc2c1=O ZINC000587614044 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@@]3(CO2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)nc2ccccc2c1=O ZINC000587614046 KI Annotated Mild Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000587614232 KI Annotated Reactive Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000587614238 KI Annotated Reactive Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000587614239 KI Annotated Reactive Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000587614240 KI Annotated Reactive COc1cc2c(c(O)c1OC)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)[C@@H](c1ccc(O)cc1)O2 ZINC000587614568 KI Annotated Anodyne COc1cc2c(c(O)c1OC)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)[C@H](c1ccc(O)cc1)O2 ZINC000587614569 KI Annotated Anodyne COc1cc2c(c(O)c1OC)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)[C@@H](c1ccc(O)cc1)O2 ZINC000587614570 KI Annotated Anodyne COc1cc2c(c(O)c1OC)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)[C@H](c1ccc(O)cc1)O2 ZINC000587614571 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587614899 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587614906 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587614908 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587614911 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587615004 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587615005 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587615006 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587615007 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)ccc1O ZINC000587615236 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)ccc1O ZINC000587615237 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2=O)ccc1O ZINC000587615238 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2=O)ccc1O ZINC000587615239 KI Annotated Anodyne C[C@@]12CC[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587615268 KI Annotated Anodyne C[C@@]12CC[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587615269 KI Annotated Anodyne C[C@@]12CC[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587615270 KI Annotated Anodyne C[C@@]12CC[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587615272 KI Annotated Anodyne CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587615387 KI Annotated Anodyne CCOC(=O)N1CCN([C@H](C)[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587615390 KI Annotated Anodyne CCOC(=O)N1CCN([C@H](C)[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587615392 KI Annotated Anodyne CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587615393 KI Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2sc(Cl)cc2S1(=O)=O ZINC000587615544 KI Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2sc(Cl)cc2S1(=O)=O ZINC000587615545 KI Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2sc(Cl)cc2S1(=O)=O ZINC000587615546 KI Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2sc(Cl)cc2S1(=O)=O ZINC000587615547 KI Annotated Anodyne CN1CCc2nc(C3(c4nc5c(s4)CN(C)CC5)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)sc2C1 ZINC000587616362 KI Annotated Anodyne CN1CCc2nc(C3(c4nc5c(s4)CN(C)CC5)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)sc2C1 ZINC000587616363 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)ccc1O ZINC000587616459 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)ccc1O ZINC000587616460 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)ccc1O ZINC000587616461 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)ccc1O ZINC000587616462 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587617013 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587617014 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587617015 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587617016 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587617425 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587617427 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587617429 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587617430 KI Annotated Anodyne COC(=O)c1c(-c2cncc(Br)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587617610 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CCl)c(CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000587617614 KI Annotated Reactive COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)C(F)(F)Br)c2c1 ZINC000587617632 KI Annotated Bother CCn1cc(Cl)c(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)OC)n1 ZINC000587617697 KI Annotated Bother COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587617722 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587617724 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587617727 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587617728 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C2=O ZINC000587617971 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C2=O ZINC000587617972 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C2=O ZINC000587617973 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C2=O ZINC000587617974 KI Annotated Clean COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)Cl)c(C(=O)c3cn(C)nc3C)c2c1 ZINC000587618040 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cccnc3Cl)c2c1 ZINC000587618187 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cnn(C)c3C)c2c1 ZINC000587618427 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cn3)c(CC(=O)O)c2c1 ZINC000587618500 KI Annotated Bother Cc1c(O)cc2c(c1O)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C1=C(O2)[C@H](O)Oc2ccccc21 ZINC000587618575 KI Annotated Anodyne Cc1c(O)cc2c(c1O)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C1=C(O2)[C@@H](O)Oc2ccccc21 ZINC000587618584 KI Annotated Anodyne Cc1c(O)cc2c(c1O)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C1=C(O2)[C@@H](O)Oc2ccccc21 ZINC000587618587 KI Annotated Anodyne Cc1c(O)cc2c(c1O)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C1=C(O2)[C@H](O)Oc2ccccc21 ZINC000587618588 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3C)c(C(=O)C(F)(F)F)c2c1 ZINC000587618761 KI Annotated Bother COC(=O)C(=O)c1c(-c2c(F)cccc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587619053 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CCl)c(-n3nnc4ccccc43)c2c1 ZINC000587619058 KI Annotated Reactive COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3cc(Br)cn3)c2c1 ZINC000587619137 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccn(C)n3)c(C(=O)C(F)(F)F)c2c1 ZINC000587619159 KI Annotated Bother CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CC(F)(F)F ZINC000587619165 KI Annotated Bother COC(=O)C(=O)c1c(-c2cc(F)ccc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587619242 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3C)c(C(=O)C(F)F)c2c1 ZINC000587619250 KI Annotated Bother CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccccc1F ZINC000587619256 KI Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1c(F)cccc1F ZINC000587619480 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3cnn(C)c3C)c2c1 ZINC000587619538 KI Annotated Bother CCOC(=O)CCc1c(C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587619546 KI Annotated Bother CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587619615 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587619616 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587619617 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587619618 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)ccc3O)c(CC(=O)O)c2c1 ZINC000587619625 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)cc(F)c3)c(CC(=O)O)c2c1 ZINC000587619642 KI Annotated Bother C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587619739 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587619740 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587619766 KI Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587619767 KI Annotated Anodyne COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3cc(C(F)(F)F)ccc3=O)c2c1 ZINC000587619944 KI Annotated Bother CCOC(=O)C(C(=O)OCC)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CC(F)(F)F ZINC000587619962 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c(S(C)(=O)=O)c2c1 ZINC000587619999 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3F)c(-n3cncn3)c2c1 ZINC000587620027 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(-c3cnn(-c4ccccc4)c3)c2c1 ZINC000587620219 KI Annotated Bother COC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1ccccc1F ZINC000587620221 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cn(C)nc3C)c(C(=O)C(F)F)c2c1 ZINC000587620228 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3F)c(NC(=O)CCC(=O)O)c2c1 ZINC000587620234 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3cn(C)nc3C)c2c1 ZINC000587620235 KI Annotated Bother CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cc(C)cc([N+](=O)[O-])c1O ZINC000587620248 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3F)c(S(C)(=O)=O)c2c1 ZINC000587620264 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)c4ccccc4N/C3=C/N3CCOCC3)c2c1 ZINC000587620271 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)c4ccccc4N/C3=C\N3CCOCC3)c2c1 ZINC000587620280 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CNC(=O)OC(C)(C)C)c(CCC=O)c2c1 ZINC000587620291 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c([C@H](C(=O)O)n3cncn3)c2c1 ZINC000587620435 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c([C@@H](C(=O)O)n3cncn3)c2c1 ZINC000587620436 KI Annotated Bother COC(=O)c1ccc(NC(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 ZINC000587620446 KI Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cnn(-c2ccccc2)c1C ZINC000587620449 KI Annotated Bother CCOC(=O)CCc1c(-c2ccccn2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620478 KI Annotated Bother CCOC(=O)C(=O)c1c(-c2c(C)[nH]c(C(=O)OCC)c2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620523 KI Annotated Bother COC(=O)C(=O)c1c(-c2ccccc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620553 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)NCc3ccc(C)cc3)c2c1 ZINC000587620571 KI Annotated Bother CCn1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)F)cn1 ZINC000587620573 KI Annotated Bother CCOC(=O)C(=O)Nc1c(-c2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620591 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)c(F)c3)c(CC(=O)O)c2c1 ZINC000587620592 KI Annotated Bother COc1ccc(CNC(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 ZINC000587620598 KI Annotated Bother CCn1cc(C(=O)c2c(C(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cn1 ZINC000587620600 KI Annotated Bother CCn1cc(C(=O)c2c(C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cn1 ZINC000587620648 KI Annotated Bother COC(=O)C(=O)c1c(-c2ccc(OC)cc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620669 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3F)c(N3C(=O)CCC3=O)c2c1 ZINC000587620680 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)nc3)c(S(C)(=O)=O)c2c1 ZINC000587620687 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc4c(c3)NC(=O)CO4)c2c1 ZINC000587620691 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cn(C)nc3C)c2c1 ZINC000587620694 KI Annotated Bother CCOC(=O)C(=O)c1c(-c2ccccc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620695 KI Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cc(F)ccc1F ZINC000587620696 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)OC(C)C)c2c1 ZINC000587620705 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)CCN3C(=O)c4ccccc4C3=O)c2c1 ZINC000587620721 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cn(C)nc3C)c(C(=O)C(F)(F)F)c2c1 ZINC000587620730 KI Annotated Bother COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2CC(=O)O)cc1F ZINC000587620732 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3)c(C(=O)C(F)(F)F)c2c1 ZINC000587620738 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-n3cccnc3=O)c2c1 ZINC000587620770 KI Annotated Bother CCOC(=O)C(=O)c1c(-c2cc(C)cc([N+](=O)[O-])c2O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620790 KI Annotated Bother COc1ccccc1CNC(=O)c1c(C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620797 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(N3C(=O)CCC3=O)c2c1 ZINC000587620811 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3cc(I)c(C)n3)c2c1 ZINC000587620837 KI Annotated Bother CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(F)cc1 ZINC000587620838 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc4c(c3)OCO4)c2c1 ZINC000587620845 KI Annotated Bother COC(=O)[C@]1(Cc2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587620856 KI Annotated Bother COC(=O)[C@@]1(Cc2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587620859 KI Annotated Bother COC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1NC(=O)OCc1ccccc1 ZINC000587620869 KI Annotated Bother CCOC(=O)CCC(=O)Nc1c(C(C)(C)C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620908 KI Annotated Bother CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1NC(=O)OC(C)(C)C ZINC000587620925 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCN3C(=O)c4ccccc4C3=O)c2c1 ZINC000587620960 KI Annotated Bother CCOC(=O)c1[nH]c(C)c(C(=O)c2c(C(=O)OCC)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C ZINC000587620972 KI Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cn(C)c2ccccc12 ZINC000587620979 KI Annotated Bother CCOC(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621023 KI Annotated Bother COC(=O)c1ncn(-c2c(-c3ccc(F)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C(=O)OC ZINC000587621025 KI Annotated Bother COC(=O)C(=O)c1c(-c2cnn(-c3ccccc3)c2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621026 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000587621050 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3ncc(I)c3C)c2c1 ZINC000587621051 KI Annotated Bother COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2NC(=O)CCC(=O)O)cc1 ZINC000587621055 KI Annotated Bother COC(=O)C(=O)c1c(-c2cn(C)c3ccccc23)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621058 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC)c(OC)c3)c(C#N)c2c1 ZINC000587621062 KI Annotated Mild COC(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621098 KI Annotated Bother COc1cc(OC)cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C#N)c1 ZINC000587621099 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2c1 ZINC000587621115 KI Annotated Bother COC(=O)Cc1c(-c2ccc(F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621187 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CN(C(=O)OC(C)(C)C)C3)c(C#N)c2c1 ZINC000587621189 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(S(C)(=O)=O)c2c1 ZINC000587621196 KI Annotated Bother CCOC(=O)c1c(CNC(=O)OCc2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621198 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3OCC(=O)N(C)C)c(C)c2c1 ZINC000587621207 KI Annotated Bother CCOC(=O)Cc1c(-c2cccnc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621213 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccnc3)c(CCN(C)N=O)c2c1 ZINC000587621218 KI Annotated Bother CCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621235 KI Annotated Bother COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621240 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)NCCc3ccccc3)c2c1 ZINC000587621283 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(NC(=O)CCC(=O)O)c2c1 ZINC000587621296 KI Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(F)cc1 ZINC000587621303 KI Annotated Bother COC(=O)c1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C#N)cc1 ZINC000587621316 KI Annotated Mild COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2Cn2cncn2)cc1 ZINC000587621473 KI Annotated Bother CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(C#N)cc1 ZINC000587621481 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H](C)NC(=O)OC(C)(C)C)c(CCCO)c2c1 ZINC000587621491 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(OC(C)=O)c2c1 ZINC000587621500 KI Annotated Bother CCCN1C(=O)[C@](O)(c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c2ccccc21 ZINC000587621513 KI Annotated Bother CCCN1C(=O)[C@@](O)(c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c2ccccc21 ZINC000587621517 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCCN3C(=O)c4ccccc4C3=O)c2c1 ZINC000587621534 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc4c3OCCO4)c(C#N)c2c1 ZINC000587621546 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H](C)NC(=O)OC(C)(C)C)c(CC=O)c2c1 ZINC000587621547 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)NCc3ccc(F)cc3)c2c1 ZINC000587621548 KI Annotated Bother COC(=O)c1c(CNC(=O)OCc2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621588 KI Annotated Bother COC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1cccc([N+](=O)[O-])c1 ZINC000587621593 KI Annotated Bother CCOC(=O)c1c(CNC(=O)OC(C)(C)C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621607 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(NC(=O)CC(C)=O)cc3)c2c1 ZINC000587621611 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H](O)c3cc([N+](=O)[O-])ccc3OC)c2c1 ZINC000587621618 KI Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H](O)c3cc([N+](=O)[O-])ccc3OC)c2c1 ZINC000587621619 KI Annotated Bother CCOC(=O)Cc1c(-c2ccccn2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621722 KI Annotated Bother CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621728 KI Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)c3cccc(NC(C)=O)c3)c2c1 ZINC000587621747 KI Annotated Bother CCc1c(-c2cc3c(cc2N)OCCO3)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621752 KI Annotated Bother CCCCCCCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)N[C@H]1CCOC1=O ZINC000587621764 KI Annotated Mild CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2c1c(Br)cc1n[nH]cc12 ZINC000587622696 KI Annotated Anodyne COC(=O)c1ncn(-c2c(-c3ccc(F)cc3)[nH]c3c2c(Br)cc2n[nH]cc23)c1C(=O)OC ZINC000587622764 KI Annotated Anodyne CCCCCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O ZINC000587622858 KI Annotated Anodyne COC(=O)[C@]1(Cc2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587623241 KI Annotated Anodyne COC(=O)[C@@]1(Cc2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587623242 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)c2c(C(=O)OCC)[nH]c3c2c(Br)cc2n[nH]cc23)c1C ZINC000587623423 KI Annotated Anodyne CCOC(=O)C(=O)c1c(-c2c(C)[nH]c(C(=O)OCC)c2C)[nH]c2c1c(Br)cc1n[nH]cc12 ZINC000587624048 KI Annotated Anodyne COC(=O)C(C(=O)OC)(C(=O)c1cc(F)cc(F)c1)c1c(-c2ccc(S(C)(=O)=O)cc2)[nH]c2cc(F)ccc12 ZINC000587634334 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cccc(F)c2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587634867 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cccc(F)c2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587634868 KI Annotated Clean C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)c1[nH]c2cc(F)ccc2c1O ZINC000587635660 KI Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)c1[nH]c2cccc(F)c2c1O ZINC000587635675 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cc(F)ccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587636145 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cc(F)ccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587636146 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2c(C(=O)O)cccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587638900 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2c(C(=O)O)cccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587638905 KI Annotated Clean C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4c(C(=O)O)cccc34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587639046 KI Annotated Mild C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4c(C(=O)O)cccc34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587639047 KI Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4c(C(=O)O)cccc34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587639048 KI Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4c(C(=O)O)cccc34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587639049 KI Annotated Mild CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3c(C(=O)O)cccc23)n1 ZINC000587639342 KI Annotated Anodyne CC[C@H](C)c1ccc2[nH]c([C@]3(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)c(O)c2c1 ZINC000587642920 KI Annotated Clean CC[C@@H](C)c1ccc2[nH]c([C@]3(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)c(O)c2c1 ZINC000587642921 KI Annotated Clean O=C(c1c(Cc2cc(F)c(F)cc2F)[nH]c2cc([N+](=O)[O-])ccc12)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000587646324 KI Annotated Bother O=C(Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000587646354 KI Annotated Bother C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cc([N+](=O)[O-])ccc34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587646470 KI Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cc([N+](=O)[O-])ccc34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587646471 KI Annotated Mild C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cc([N+](=O)[O-])ccc34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587646472 KI Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cc([N+](=O)[O-])ccc34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587646473 KI Annotated Mild O=C(Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000587646615 KI Annotated Bother O=C(c1c(Cc2cc(F)c(F)cc2F)[nH]c2cccc([N+](=O)[O-])c12)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000587646620 KI Annotated Bother C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)c1[nH]c2cccc([N+](=O)[O-])c2c1O ZINC000587647016 KI Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cc([N+](=O)[O-])ccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587647025 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cc([N+](=O)[O-])ccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587647026 KI Annotated Clean C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)c1[nH]c2cc([N+](=O)[O-])ccc2c1O ZINC000587647044 KI Annotated Bother C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cccc([N+](=O)[O-])c34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587647138 KI Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cccc([N+](=O)[O-])c34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587647139 KI Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cccc([N+](=O)[O-])c34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587647140 KI Annotated Mild C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4cccc([N+](=O)[O-])c34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587647141 KI Annotated Mild CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3cc([N+](=O)[O-])ccc23)n1 ZINC000587647610 KI Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cccc([N+](=O)[O-])c2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587647695 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cccc([N+](=O)[O-])c2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587647696 KI Annotated Clean CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3cccc([N+](=O)[O-])c23)n1 ZINC000587647988 KI Annotated Bother CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(c2[nH]c3ccc(S(C)(=O)=O)cc3c2O)O1 ZINC000587649473 KI Annotated Mild CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(c2[nH]c3ccc(S(C)(=O)=O)cc3c2O)O1 ZINC000587649483 KI Annotated Mild CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(c2[nH]c3ccc(S(C)(=O)=O)cc3c2O)O1 ZINC000587649487 KI Annotated Mild CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(c2[nH]c3ccc(S(C)(=O)=O)cc3c2O)O1 ZINC000587649491 KI Annotated Mild CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]2(c2[nH]c3ccc(S(C)(=O)=O)cc3c2O)O1 ZINC000587649494 KI Annotated Mild C[C@]12C=CC(=O)[C@@H](CCc3[nH]c4ccc(S(C)(=O)=O)cc4c3Nc3c(O)ccc(C(=O)O)c3O)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587649849 KI Annotated Mild C[C@]12C=CC(=O)[C@H](CCc3[nH]c4ccc(S(C)(=O)=O)cc4c3Nc3c(O)ccc(C(=O)O)c3O)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587649850 KI Annotated Mild C[C@]12C=CC(=O)[C@@H](CCc3[nH]c4ccc(S(C)(=O)=O)cc4c3Nc3c(O)ccc(C(=O)O)c3O)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587649852 KI Annotated Mild C[C@]12C=CC(=O)[C@H](CCc3[nH]c4ccc(S(C)(=O)=O)cc4c3Nc3c(O)ccc(C(=O)O)c3O)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587649853 KI Annotated Mild CS(=O)(=O)c1ccc2[nH]c(CC(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c2c1 ZINC000587649879 KI Annotated Mild CC(=O)Oc1c([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)C(=O)C[C@@]32C)[nH]c2ccc(S(C)(=O)=O)cc12 ZINC000587650275 KI Annotated Mild CC(=O)Oc1c([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[nH]c2ccc(S(C)(=O)=O)cc12 ZINC000587650436 KI Annotated Mild Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O ZINC000587650934 KI Annotated Bother Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O ZINC000587650935 KI Annotated Bother Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O ZINC000587650936 KI Annotated Bother Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O ZINC000587650937 KI Annotated Bother CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)n1ncc2ccc(Cl)cc2c1=O ZINC000587651136 KI Annotated Anodyne COc1c(I)cc(Br)cc1C(=O)n1ncc2ccc(Cl)cc2c1=O ZINC000587651991 KI Annotated Anodyne Cc1onc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl ZINC000587652263 KI Annotated Anodyne O=C(CN1CCN(Cc2ccccc2Cl)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587653194 KI Annotated Anodyne O=C(c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)n1ncc2ccc(Cl)cc2c1=O ZINC000587653470 KI Annotated Anodyne Cc1nn(Cn2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c(C)c1Br ZINC000587653589 KI Annotated Anodyne COc1cccc(-n2c(CC(=O)n3ncc4ccc(Cl)cc4c3=O)csc2=NCc2ccco2)c1 ZINC000587654157 KI Annotated Anodyne O=C(c1[nH]nc(Br)c1Br)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587654329 KI Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)n1ncc2ccc(Cl)cc2c1=O ZINC000587655003 KI Annotated Anodyne O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587655574 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCN(CCN2CCC(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2)CC1 ZINC000587655843 KI Annotated Anodyne Cc1nn(Cc2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)o2)c(C)c1[N+](=O)[O-] ZINC000587655899 KI Annotated Bother Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 ZINC000587656156 KI Annotated Bother O=C(c1ccn(COc2ccccc2[N+](=O)[O-])n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587656182 KI Annotated Bother O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587656243 KI Annotated Anodyne Cc1nn(Cn2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)c(C)c1Br ZINC000587656260 KI Annotated Anodyne Nc1nn(Cc2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2)cc1Br ZINC000587656607 KI Annotated Anodyne Cc1ccc(Cn2cc([N+](=O)[O-])c(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cc1 ZINC000587656753 KI Annotated Bother O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587656900 KI Annotated Anodyne O=C(CC12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587657035 KI Annotated Anodyne CC(C)Cn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccccc3)c3cc(F)c(F)cc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587657398 KI Annotated Anodyne Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)n5nc(-c6ccccc6)c6cc(F)c(F)cc6c5=O)(C4)C2)C3)n1 ZINC000587657434 KI Annotated Anodyne O=C(OCc1ccccc1)N1CCO[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 ZINC000587657536 KI Annotated Anodyne O=C(OCc1ccccc1)N1CCO[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 ZINC000587657538 KI Annotated Anodyne CCOC(=O)c1c(NC(=O)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)sc(C)c1C ZINC000587657639 KI Annotated Anodyne O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587657898 KI Annotated Anodyne O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587658061 KI Annotated Anodyne O=C(c1ccc(CN2CCN3CCC[C@@H]3C2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587658073 KI Annotated Anodyne O=C(c1ccc(CN2CCN3CCC[C@H]3C2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587658074 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587658234 KI Annotated Anodyne C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc2)C1 ZINC000587658253 KI Annotated Anodyne C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc2)C1 ZINC000587658254 KI Annotated Anodyne C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc2)C1 ZINC000587658255 KI Annotated Anodyne O=C(CN1c2cccc3cccc(c23)S1(=O)=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587658423 KI Annotated Anodyne Cc1cc(-c2nnc(SCC(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2C[C@H]2CCCO2)nn1C ZINC000587658437 KI Annotated Anodyne Cc1cc(-c2nnc(SCC(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2C[C@@H]2CCCO2)nn1C ZINC000587658438 KI Annotated Anodyne CCn1c(SCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nnc1-c1cc(C)n(C)n1 ZINC000587658442 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2)cc1 ZINC000587658801 KI Annotated Anodyne O=C(c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587659150 KI Annotated Anodyne O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000587659165 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(-c3cccc(C(=O)NN)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587660051 KI Annotated Reactive O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000587660088 KI Annotated Anodyne O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000587660849 KI Annotated Anodyne Cc1cc(-c2nnc(SCC(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2C[C@@H]2CCCO2)nn1C ZINC000587660885 KI Annotated Anodyne Cc1cc(-c2nnc(SCC(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2C[C@H]2CCCO2)nn1C ZINC000587660886 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCN(CCN2CCC(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2)CC1 ZINC000587660996 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(-c3cc(C(=O)NN)ccn3)c(=O)c3ccccc23)c(O)c1 ZINC000587661092 KI Annotated Reactive Cc1ccc(S(=O)(=O)N2CCC(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2)cc1 ZINC000587661686 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(-c3nc(=NCC)[nH]c(=NCC)[nH]3)c(=O)c3ccccc23)c(O)c1 ZINC000587661966 KI Annotated Anodyne O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000587662098 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCCCC(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587662480 KI Annotated Reactive O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000587662558 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cc3cc(O)nc(O)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587663093 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3cnc([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 ZINC000587663426 KI Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587663463 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])n[nH]3)c(=O)c3ccccc23)c(O)c1 ZINC000587663476 KI Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587663477 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3cnc([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 ZINC000587663520 KI Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3cc(C(=O)OC)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587663559 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3nn(C)cc3C(=O)O)c(=O)c3ccccc23)c(O)c1 ZINC000587663616 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(-c3ccnc4c3c(=O)n(C)c(=O)n4C)c(=O)c3ccccc23)c(O)c1 ZINC000587663765 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCN3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587663773 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3n[nH]cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 ZINC000587663788 KI Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccn(Cn4cnc([N+](=O)[O-])n4)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587663934 KI Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(-c3ncc([N+](=O)[O-])c(N)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587663982 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(C)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587664129 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)/C(=C\c3ccccc3[N+](=O)[O-])NC(C)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587664130 KI Annotated Bother CCN(CC)c1ccc(-c2nn([C@@](C)(Cc3ccc(O)c(O)c3)C(=O)O)c(=O)c3ccccc23)c(O)c1 ZINC000587664334 KI Annotated Clean CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc(Br)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587664444 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc(Br)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587664445 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3c(Br)c(C)nn3C)c(=O)c3ccccc23)c(O)c1 ZINC000587664461 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3nn(C)c(C)c3Br)c(=O)c3ccccc23)c(O)c1 ZINC000587664464 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)c(=O)c3ccccc23)c(O)c1 ZINC000587664521 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)C3CCN(S(C)(=O)=O)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587664531 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(-c4nc(CCOC)no4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587664635 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc23)c(O)c1 ZINC000587664669 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587664752 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cn3cc(Br)c(C)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587664849 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(Cn4nc(C)c(Cl)c4C)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587664865 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3nc(Br)cn4ccnc34)c(=O)c3ccccc23)c(O)c1 ZINC000587664880 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 ZINC000587664935 KI Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587665120 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN3S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587665187 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CCCN3S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587665189 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ncnc4c3c(Br)nn4C)c(=O)c3ccccc23)c(O)c1 ZINC000587665310 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 ZINC000587665478 KI Annotated Bother CCN(CC)c1ccc(-c2nn([C@](C)(Cc3ccc(O)c(OC)c3)C(=O)O)c(=O)c3ccccc23)c(O)c1 ZINC000587665514 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn([C@@](C)(Cc3ccc(O)c(OC)c3)C(=O)O)c(=O)c3ccccc23)c(O)c1 ZINC000587665515 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(OC)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 ZINC000587665518 KI Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587665566 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C3=C(C)N[C@H]4C=CC(Cl)=CN34)c(=O)c3ccccc23)c(O)c1 ZINC000587665702 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C3=C(C)N[C@@H]4C=CC(Cl)=CN34)c(=O)c3ccccc23)c(O)c1 ZINC000587665704 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cn3ncc(Br)c3C)c(=O)c3ccccc23)c(O)c1 ZINC000587665714 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=S)NCCN3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587665758 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 ZINC000587665974 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)c3cc(OC)c(OC)cc3OC)c(=O)c3ccccc23)c(O)c1 ZINC000587666167 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3nn(CC)cc3Br)c(=O)c3ccccc23)c(O)c1 ZINC000587666364 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3nc(-c4cn(-c5cccc(F)c5)nn4)no3)c(=O)c3ccccc23)c(O)c1 ZINC000587666371 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ncc(C(=O)OC)c(C(F)(F)F)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587666452 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(F)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 ZINC000587666511 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])nn3Cc3ccccc3)c(=O)c3ccccc23)c(O)c1 ZINC000587666532 KI Annotated Bother CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)NC4CCCC4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587666584 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(S(=O)(=O)N(CC)CC)c3)c(=O)c3ccccc23)c(O)c1 ZINC000587666595 KI Annotated Anodyne CCCn1nc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)c2ccccc2c1=O ZINC000587666611 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3nn(CC)c(=O)c4ccccc34)c(=O)c3ccccc23)c(O)c1 ZINC000587666613 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587666858 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587666865 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587666873 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587666875 KI Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCSCCC(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587666902 KI Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn(C(=O)CSc3nnc(O)nc3O)c(=O)c3ccccc23)c(O)c1 ZINC000587666931 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cnn(Cc4ccccc4)c3N)c(=O)c3ccccc23)c(O)c1 ZINC000587666987 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667005 KI Annotated Bother CC[C@@H](C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O)n1nc([N+](=O)[O-])cc1C ZINC000587667034 KI Annotated Bother CC[C@H](C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O)n1nc([N+](=O)[O-])cc1C ZINC000587667039 KI Annotated Bother CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)NC(C)(C)C)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587667201 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(C(=O)OC)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587667318 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc([N+](=O)[O-])cc3F)c(=O)c3ccccc23)c(O)c1 ZINC000587667338 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)Cn3cc(C(F)(F)F)ccc3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667377 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cc(I)c[nH]3)c(=O)c3ccccc23)c(O)c1 ZINC000587667391 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)NC4CC4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587667450 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667458 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667459 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4c(c3)NC3=CCCN3C4=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667462 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H](Cc3cnc[nH]3)NC(=O)OC(C)(C)C)c(=O)c3ccccc23)c(O)c1 ZINC000587667463 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=S)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667466 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(COc4ccccc4[N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 ZINC000587667467 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4cn(CC)nc4C)on3)c(=O)c3ccccc23)c(O)c1 ZINC000587667471 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccn4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587667484 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587667487 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c(=O)c3ccccc23)c(O)c1 ZINC000587667491 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587667527 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N(CC)CC)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587667531 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(I)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587667560 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c(=O)c3ccccc23)c(O)c1 ZINC000587667562 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667653 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667654 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)c(=O)c3ccccc23)c(O)c1 ZINC000587667665 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c(=O)c3ccccc23)c(O)c1 ZINC000587667672 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c(=O)c3ccccc23)c(O)c1 ZINC000587667673 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3nn(-c4ccc(C)cc4)ccc3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667677 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cn4ccc([N+](=O)[O-])n4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587667687 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667735 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667736 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667854 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667855 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 ZINC000587667858 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 ZINC000587667859 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 ZINC000587667886 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Cn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667892 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Cn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667893 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)C34C[C@@H]5C[C@H](C3)CC(n3ncnn3)(C5)C4)c(=O)c3ccccc23)c(O)c1 ZINC000587667898 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cn(CC)c4nc(C)ccc4c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667902 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cc(S(=O)(=O)NCc4ccccc4)ccc3O)c(=O)c3ccccc23)c(O)c1 ZINC000587667933 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)NCc4ccco4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587667939 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587667940 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(=O)c4c(ncn4CC(C)C)n(Cc4ccccc4)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667966 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cc3cc(=O)n(-c4ccc(F)cc4)[nH]3)c(=O)c3ccccc23)c(O)c1 ZINC000587667989 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCCCCCCCC(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587668009 KI Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587668110 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587668111 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3nc(NN)c(Cl)c(N)c3Cl)c(=O)c3ccccc23)cc1OCC ZINC000587668233 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3cc(Br)c(C)n3)c(=O)c3ccccc23)cc1OCC ZINC000587668271 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ncc(C(=O)OC)c(C(F)(F)F)n3)c(=O)c3ccccc23)cc1OCC ZINC000587668303 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCCCC4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587668460 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cn(CC)nc4C)C3)c(=O)c3ccccc23)cc1OCC ZINC000587668461 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)c4cn(CC)nc4C)C3)c(=O)c3ccccc23)cc1OCC ZINC000587668463 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCCC3)c(=O)c3ccccc23)cc1OCC ZINC000587668622 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CCn3c(O)nc4ccccc4c3=O)c(=O)c3ccccc23)cc1OCC ZINC000587668624 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@@H](C)Cn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)cc1OCC ZINC000587668697 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@H](C)Cn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)cc1OCC ZINC000587668699 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)CNC(=O)OCc3ccccc3)c(=O)c3ccccc23)cc1OCC ZINC000587668775 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587668799 KI Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)CSc3nnc(-c4cc(C)n(C)n4)n3CC)c(=O)c3ccccc23)c(O)c1 ZINC000587668807 KI Annotated Anodyne CCOc1ccc(-c2nn([C@@](C)(Cc3ccc(O)c(O)c3)C(=O)O)c(=O)c3ccccc23)cc1OCC ZINC000587668875 KI Annotated Clean CCOc1ccc(-c2nn(C(=O)c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC ZINC000587668894 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@H](C)n3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)cc1OCC ZINC000587668919 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)cc1OCC ZINC000587668922 KI Annotated Bother CCOc1ccc(-c2nn(-c3ccc(-c4nc(CCOC)no4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587668923 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N(CC)CC)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587669032 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccn(Cn4cc(Br)cn4)n3)c(=O)c3ccccc23)cc1OCC ZINC000587669064 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)c(=O)c3ccccc23)cc1OCC ZINC000587669071 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587669095 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3nn(C)c(C)c3Br)c(=O)c3ccccc23)cc1OCC ZINC000587669195 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587669247 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)c(=O)c3ccccc23)cc1OCC ZINC000587669255 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C34C[C@@H]5C[C@H](C3)CC(n3ncnn3)(C5)C4)c(=O)c3ccccc23)cc1OCC ZINC000587669281 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c(=O)c3ccccc23)cc1OCC ZINC000587669409 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)c3sc(N4CCOCC4)nc3C)c(=O)c3ccccc23)cc1OCC ZINC000587669504 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3cc(C(F)(F)F)ccc3=O)c(=O)c3ccccc23)cc1OCC ZINC000587669542 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccc4nc(NN)sc4c3)c(=O)c3ccccc23)cc1OCC ZINC000587669550 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C[C@@H]3c4cc(OC)c(OC)cc4CCN3S(C)(=O)=O)c(=O)c3ccccc23)cc1OCC ZINC000587669676 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C[C@H]3c4cc(OC)c(OC)cc4CCN3S(C)(=O)=O)c(=O)c3ccccc23)cc1OCC ZINC000587669677 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)NC4CC4)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587669704 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccn4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587669713 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3nn(-c4ccc(C)cc4)ccc3=O)c(=O)c3ccccc23)cc1OCC ZINC000587669719 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3nn(CC)c(=O)c4ccccc34)c(=O)c3ccccc23)cc1OCC ZINC000587669745 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CSc3nnc(CCn4cc([N+](=O)[O-])cn4)n3CC)c(=O)c3ccccc23)cc1OCC ZINC000587669748 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)c(=O)c3ccccc23)cc1OCC ZINC000587669757 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)c(=O)c3ccccc23)cc1OCC ZINC000587669758 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CCn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)cc1OCC ZINC000587669802 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)Cc3csc(N4CCOCC4)n3)c(=O)c3ccccc23)cc1OCC ZINC000587669965 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccn(Cn4cc(Cl)cn4)n3)c(=O)c3ccccc23)cc1OCC ZINC000587670013 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C[C@@H]3c4cc(OC)c(OC)cc4CCN3S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587670096 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C[C@H]3c4cc(OC)c(OC)cc4CCN3S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587670097 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CSc3nnc(CCn4cc([N+](=O)[O-])cn4)n3CC)c(=O)c3ccccc23)c(O)c1 ZINC000587670119 KI Annotated Bother CCOc1ccc(-c2nn(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670150 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670233 KI Annotated Bother CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)NCc4ccco4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587670248 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670309 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCCC4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587670410 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3nc4ccc(C(=O)NN)cc4s3)c(=O)c3ccccc23)cc1OCC ZINC000587670518 KI Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587670715 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c(=O)c3ccccc23)cc1OCC ZINC000587670748 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCCCC4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587670785 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccn(Cn4nc(C)cc4C)n3)c(=O)c3ccccc23)cc1OCC ZINC000587670789 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3c(Br)c(C)nn3C)c(=O)c3ccccc23)cc1OCC ZINC000587670865 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)NC4CCCC4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587670882 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3cnc4c(cnn4-c4ccccc4)c3=O)c(=O)c3ccccc23)cc1OCC ZINC000587670893 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccc(S(=O)(=O)NCCN(CC)CC)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670901 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)NC(C)(C)C)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587670925 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670943 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cc3ccc(N4C(=O)C=CC4=O)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670952 KI Annotated Anodyne CCOc1ccc(-c2nn(-c3nc(O)c4cnn(C(C)(C)C)c4n3)c(=O)c3ccccc23)cc1OCC ZINC000587671139 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)COc3ccc(C(=O)OC)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587671175 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3ncc(Br)c3C)c(=O)c3ccccc23)cc1OCC ZINC000587671414 KI Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4nc(NN)sc4c3)c(=O)c3ccccc23)c(O)c1 ZINC000587671442 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3nc(-c4cn(-c5cccc(F)c5)nn4)no3)c(=O)c3ccccc23)cc1OCC ZINC000587672285 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c(=O)c3ccccc23)cc1OCC ZINC000587672302 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3cc(I)c[nH]3)c(=O)c3ccccc23)cc1OCC ZINC000587672478 KI Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cc3cc(=O)n(-c4ccc(F)cc4)[nH]3)c(=O)c3ccccc23)cc1OCC ZINC000587672550 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587673391 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587673397 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587673398 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587673399 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587674609 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587674610 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587674611 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCN2C(=O)c3ccccc3C2=O)N1 ZINC000587674612 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)([C@@H](C)NC(=O)CCC(=O)O)N1 ZINC000587676166 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587676167 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587676168 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)cc2)([C@@H](C)NC(=O)CCC(=O)O)N1 ZINC000587676169 KI Annotated Anodyne CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676370 KI Annotated Anodyne CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676371 KI Annotated Anodyne CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676372 KI Annotated Anodyne CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676373 KI Annotated Anodyne COc1cc(Br)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O ZINC000587677303 KI Annotated Anodyne COc1cc(Br)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O ZINC000587677312 KI Annotated Anodyne COc1cc(Br)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O ZINC000587677315 KI Annotated Anodyne COc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O ZINC000587677319 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587678737 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587678743 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587678745 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587678748 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587679010 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587679022 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587679024 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587679026 KI Annotated Reactive COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)N(C)C ZINC000587679275 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)N(C)C ZINC000587679280 KI Annotated Anodyne COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)N(C)C ZINC000587679286 KI Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)N(C)C ZINC000587679288 KI Annotated Anodyne COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)O ZINC000587680120 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)O ZINC000587680121 KI Annotated Anodyne COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)O ZINC000587680122 KI Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)O ZINC000587680123 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587680196 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587680197 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587680198 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCl)(c2ccccc2Br)N1 ZINC000587680199 KI Annotated Reactive COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)O ZINC000587680966 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)O ZINC000587680968 KI Annotated Anodyne COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)O ZINC000587680969 KI Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(=O)O ZINC000587680971 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587681191 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587681195 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587681197 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587681199 KI Annotated Anodyne COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)N(C)C ZINC000587681318 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)N(C)C ZINC000587681321 KI Annotated Anodyne COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)N(C)C ZINC000587681324 KI Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(=O)N(C)C ZINC000587681327 KI Annotated Anodyne CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587681387 KI Annotated Anodyne CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587681390 KI Annotated Anodyne CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587681391 KI Annotated Anodyne CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587681392 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)([C@@H](C)NC(=O)CCC(=O)O)N1 ZINC000587683658 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587683659 KI Annotated Anodyne C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587683660 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)([C@@H](C)NC(=O)CCC(=O)O)N1 ZINC000587683661 KI Annotated Anodyne COc1cc(Br)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O ZINC000587683749 KI Annotated Anodyne COc1cc(Br)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O ZINC000587683750 KI Annotated Anodyne COc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O ZINC000587683752 KI Annotated Anodyne COc1cc(Br)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O ZINC000587683754 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587684977 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587684979 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587684981 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCN(C)CC2)(c2ccc(Br)cc2)N1 ZINC000587684983 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587685467 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587685490 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587685493 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587685498 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587686893 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587686896 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587686898 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587686901 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587687644 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587687646 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587687650 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCN(C)C)c1ccc(Br)cc12 ZINC000587687652 KI Annotated Anodyne CC(=O)N1CCN(Cc2cc(Cl)cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2O)CC1 ZINC000587692469 KI Annotated Clean CC(=O)N1CCN(Cc2cc(Cl)cc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2O)CC1 ZINC000587692484 KI Annotated Clean CC(=O)N1CCN(Cc2cc(Cl)cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2O)CC1 ZINC000587692488 KI Annotated Clean CC(=O)N1CCN(Cc2cc(Cl)cc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2O)CC1 ZINC000587692491 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587693576 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587693578 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587693581 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587693583 KI Annotated Anodyne CC(=O)N1CCN(Cc2cc(Cl)cc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)CC1 ZINC000587695367 KI Annotated Clean CC(=O)N1CCN(Cc2cc(Cl)cc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)CC1 ZINC000587695369 KI Annotated Clean CC(=O)N1CCN(Cc2cc(Cl)cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)CC1 ZINC000587695371 KI Annotated Clean CC(=O)N1CCN(Cc2cc(Cl)cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)CC1 ZINC000587695374 KI Annotated Clean COc1ccc(Cl)cc1[C@]1([C@H]2CCCN(C=O)C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587696628 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@H]2CCCN(C=O)C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587696634 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@@H]2CCCN(C=O)C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587696636 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@@H]2CCCN(C=O)C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587696638 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697264 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697268 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697270 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697272 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587697531 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587697534 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587697537 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587697540 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697764 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697767 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697769 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)N1 ZINC000587697771 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587698042 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587698045 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587698050 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587698053 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587700822 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587700824 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587700825 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587700827 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@H]2CCCN(C=O)C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587701257 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@@H]2CCCN(C=O)C2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587701259 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@@H]2CCCN(C=O)C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587701263 KI Annotated Anodyne COc1ccc(Cl)cc1[C@]1([C@H]2CCCN(C=O)C2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587701265 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587701997 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587702001 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587702006 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cn2nnn(-c3ccccc3Cl)c2=O)(C(C)(C)C)N1 ZINC000587702009 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587702710 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587702714 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587702717 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587702722 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587702973 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587702974 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587702975 KI Annotated Anodyne CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587702976 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587703946 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587703949 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587703950 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587703951 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587705504 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587705506 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587705507 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc3c(c2)NC(=O)CO3)(C(F)(F)F)N1 ZINC000587705508 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(N[C@H](C)Cc7ccc(F)c(Br)c76)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl ZINC000587706083 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@H]5[C@](Cl)([C@]1(Cl)[C@H]3[C@@]51N[C@H](C)Cc3ccc(F)c(Br)c31)[C@]42Cl ZINC000587706084 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(N[C@H](C)Cc7ccc(F)c(Br)c76)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl ZINC000587706089 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3[C@H]4C(=O)[C@@H]5[C@@H]([C@@]2(Cl)[C@]5(Cl)[C@]41Cl)[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587706090 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587707556 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587707557 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587707558 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)NC(=O)CO3)N1 ZINC000587707559 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@H]5[C@](Cl)([C@]1(Cl)[C@H]3[C@@]51N[C@H](C)Cc3cc(Br)c(F)cc31)[C@]42Cl ZINC000587708712 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3[C@H]4C(=O)[C@@H]5[C@@H]([C@@]2(Cl)[C@]5(Cl)[C@]41Cl)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587708713 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(N[C@H](C)Cc7cc(Br)c(F)cc76)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl ZINC000587708714 KI Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(N[C@H](C)Cc7cc(Br)c(F)cc76)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl ZINC000587708715 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587708798 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587708799 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587708800 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587708801 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587710480 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587710481 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587710482 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587710483 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587711350 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587711351 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587711352 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)N1 ZINC000587711353 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587712723 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587712732 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587712742 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587712746 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587713373 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587713374 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587713376 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(=O)O)N1 ZINC000587713378 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587714220 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587714221 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587714222 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587714224 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587714734 KI Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587714738 KI Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587714742 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587714746 KI Annotated Mild COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587714794 KI Annotated Unstable COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587714796 KI Annotated Unstable COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587714799 KI Annotated Unstable COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587714803 KI Annotated Unstable C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587714862 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587714864 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587714867 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587714868 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587714994 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587715005 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587715008 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587715011 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587715085 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587715087 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587715089 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)N1 ZINC000587715091 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587715768 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587715769 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587715770 KI Annotated Anodyne COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587715771 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587717188 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587717189 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587717194 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587717195 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587719911 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587719912 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587719913 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587719914 KI Annotated Mild CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587722146 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587722147 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587722148 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587722149 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587722406 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587722407 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587722408 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(CCF)c1c2cc(F)c(N2CCN(C)CC2)c1F ZINC000587722409 KI Annotated Clean CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587723116 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587723117 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587723118 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587723119 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587723266 KI Annotated Unstable COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587723267 KI Annotated Unstable COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587723268 KI Annotated Unstable COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587723269 KI Annotated Unstable C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587724412 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587724413 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587724414 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587724415 KI Annotated Reactive C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)[C@]2(N[C@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN31 ZINC000587724945 KI Annotated Anodyne C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)[C@@]2(N[C@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN31 ZINC000587724951 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(C2(N)CC2)c3OC[C@@H]1C ZINC000587724954 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(C2(N)CC2)c3OC[C@@H]1C ZINC000587724957 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587725137 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587725139 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587725141 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)N1 ZINC000587725144 KI Annotated Reactive C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)[C@]2(N[C@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN31 ZINC000587725800 KI Annotated Anodyne C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)[C@@]2(N[C@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN31 ZINC000587725801 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(C2(N)CC2)c3OC[C@@H]1C ZINC000587725802 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(C2(N)CC2)c3OC[C@@H]1C ZINC000587725803 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(CC#N)c3OC[C@@H]1C ZINC000587726674 KI Annotated Mild C[C@H]1COc2c(CC#N)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587726681 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(CC#N)c3OC[C@@H]1C ZINC000587726683 KI Annotated Mild C[C@H]1COc2c(CC#N)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587726686 KI Annotated Mild CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587726893 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587726895 KI Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587726897 KI Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587726899 KI Annotated Clean CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587727572 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587727573 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587727574 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587727575 KI Annotated Bother COCCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587728022 KI Annotated Mild COCCCn1cc([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587728024 KI Annotated Mild COCCCn1cc([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587728027 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587728029 KI Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(CC#N)c3OC[C@@H]1C ZINC000587728265 KI Annotated Mild C[C@H]1COc2c(CC#N)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587728279 KI Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(CC#N)c3OC[C@@H]1C ZINC000587728283 KI Annotated Mild C[C@H]1COc2c(CC#N)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587728289 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(I)=CN(CC(=O)O)C=C2I ZINC000587728347 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(I)=CN(CC(=O)O)C=C2I ZINC000587728373 KI Annotated Anodyne COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587729168 KI Annotated Anodyne COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587729191 KI Annotated Anodyne COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587729196 KI Annotated Anodyne COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587729200 KI Annotated Anodyne COCCCn1cc([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587729739 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587729741 KI Annotated Mild CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587729920 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587729921 KI Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587729922 KI Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCOCC3)cc21 ZINC000587729923 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(I)=CN(CC(=O)O)C=C2I ZINC000587729946 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C(I)=CN(CC(=O)O)C=C2I ZINC000587729947 KI Annotated Anodyne COCCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587730020 KI Annotated Mild COCCCn1cc([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587730025 KI Annotated Mild CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587730152 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587730157 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587730161 KI Annotated Bother CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(F)cc2[N+](=O)[O-])N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587730164 KI Annotated Bother C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@@]32N[C@@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)N1 ZINC000587731082 KI Annotated Clean C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@]32N[C@@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)N1 ZINC000587731084 KI Annotated Clean C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@]32N[C@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)N1 ZINC000587731086 KI Annotated Clean C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@@]32N[C@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)N1 ZINC000587731089 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=C1S[C@H](C)N1c1cc(N3CCNCC3)c(F)cc12 ZINC000587731187 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=C1S[C@H](C)N1c1cc(N3CCNCC3)c(F)cc12 ZINC000587731188 KI Annotated Clean C[C@@H]1SC2=C(C(=O)O)[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3cc(F)c(N4CCNCC4)cc3N21 ZINC000587731189 KI Annotated Clean C[C@@H]1SC2=C(C(=O)O)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3cc(F)c(N4CCNCC4)cc3N21 ZINC000587731190 KI Annotated Clean CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC ZINC000587731542 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC ZINC000587731550 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC ZINC000587731552 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC ZINC000587731553 KI Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@]32N[C@@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)N1 ZINC000587731824 KI Annotated Clean C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@@]32N[C@@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)N1 ZINC000587731825 KI Annotated Clean C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@@]32N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)N1 ZINC000587731826 KI Annotated Clean C[C@H]1CN(c2c(F)c(N)c3c(c2F)N(C2CC2)C=C(C(=O)O)[C@]32N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)N1 ZINC000587731827 KI Annotated Clean CCN1CCN(c2cc3c(cc2F)[C@]2(N[C@@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C)CC1 ZINC000587731880 KI Annotated Clean CCN1CCN(c2cc3c(cc2F)[C@@]2(N[C@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C)CC1 ZINC000587731881 KI Annotated Clean CCN1CCN(c2cc3c(cc2F)[C@@]2(N[C@@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C)CC1 ZINC000587731882 KI Annotated Clean CCN1CCN(c2cc3c(cc2F)[C@]2(N[C@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C)CC1 ZINC000587731883 KI Annotated Clean COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587733094 KI Annotated Anodyne COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587733095 KI Annotated Anodyne COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587733096 KI Annotated Anodyne COc1c(NC[C@H](C)N)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587733097 KI Annotated Anodyne CCN1CCN(c2cc3c(cc2F)[C@]2(N[C@@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C)CC1 ZINC000587733181 KI Annotated Clean CCN1CCN(c2cc3c(cc2F)[C@@]2(N[C@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C)CC1 ZINC000587733184 KI Annotated Clean CCN1CCN(c2cc3c(cc2F)[C@@]2(N[C@@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C)CC1 ZINC000587733188 KI Annotated Clean CCN1CCN(c2cc3c(cc2F)[C@]2(N[C@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C)CC1 ZINC000587733192 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587733196 KI Annotated Clean C=CCn1cc([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587733197 KI Annotated Mild CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OCC ZINC000587733198 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OCC ZINC000587733199 KI Annotated Anodyne CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OCC ZINC000587733202 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587733203 KI Annotated Clean C=CCn1cc([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587733205 KI Annotated Mild CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OCC ZINC000587733207 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587733208 KI Annotated Clean C=CCn1cc([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587733209 KI Annotated Mild C=CCn1cc([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587733211 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587733213 KI Annotated Clean C=CCn1cc([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587733404 KI Annotated Mild C=CCn1cc([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587733406 KI Annotated Mild C=CCn1cc([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587733409 KI Annotated Mild C=CCn1cc([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587733412 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=C1S[C@H](C)N1c1cc(N3CCNCC3)c(F)cc12 ZINC000587734061 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=C1S[C@H](C)N1c1cc(N3CCNCC3)c(F)cc12 ZINC000587734062 KI Annotated Clean C[C@@H]1SC2=C(C(=O)O)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3cc(F)c(N4CCNCC4)cc3N21 ZINC000587734310 KI Annotated Clean C[C@@H]1SC2=C(C(=O)O)[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3cc(F)c(N4CCNCC4)cc3N21 ZINC000587734311 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@]2(N[C@@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587734929 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@]2(N[C@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587734930 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@@]2(N[C@@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587734931 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@@]2(N[C@H](C)Cc4cc(Br)c(F)cc42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587734932 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587735289 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587735295 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587735298 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587735302 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587735438 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587735441 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587735444 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3C[C@@H]4C[C@H]3CN4C)c(F)cc12 ZINC000587735447 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587736558 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587736561 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587736563 KI Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587736567 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@]2(N[C@@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587736754 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@]2(N[C@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587736758 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@@]2(N[C@@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587736761 KI Annotated Clean CC(=O)N1CCN(c2cc3c(cc2F)[C@@]2(N[C@H](C)Cc4ccc(F)c(Br)c42)C(C(=O)O)=CN3C2CC2)CC1 ZINC000587736764 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587736859 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587736865 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587736868 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587736869 KI Annotated Clean COC(=O)c1cc(I)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]1 ZINC000587737067 KI Annotated Anodyne COC(=O)c1cc(I)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]1 ZINC000587737106 KI Annotated Anodyne COC(=O)c1cc(I)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]1 ZINC000587737109 KI Annotated Anodyne COC(=O)c1cc(I)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]1 ZINC000587737112 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1I ZINC000587737516 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1I ZINC000587737517 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1I ZINC000587737518 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1I ZINC000587737519 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587737520 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587737521 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587737522 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])cc(I)c2O)N1 ZINC000587737523 KI Annotated Clean COc1nc(OC)c(OC)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1I ZINC000587737560 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1I ZINC000587737561 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1I ZINC000587737562 KI Annotated Anodyne COc1nc(OC)c(OC)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1I ZINC000587737563 KI Annotated Anodyne CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000587737752 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000587737753 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000587737754 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000587737755 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738042 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738043 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738044 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738045 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738328 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738329 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738330 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CI)(CN2C(=O)c3ccccc3C2=O)N1 ZINC000587738331 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(N2CCN[C@H](C)C2)c1F ZINC000587738521 KI Annotated Clean C[C@@H]1CN(c2c(F)cc3c(c2F)N(C2CC2)C=C(C(=O)O)[C@]32N[C@H](C)Cc3cc(Br)c(F)cc32)CCN1 ZINC000587738526 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(N2CCN[C@H](C)C2)c1F ZINC000587738527 KI Annotated Clean C[C@@H]1CN(c2c(F)cc3c(c2F)N(C2CC2)C=C(C(=O)O)[C@@]32N[C@H](C)Cc3cc(Br)c(F)cc32)CCN1 ZINC000587738528 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000587738608 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000587738609 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000587738610 KI Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000587738611 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(N2CCN[C@H](C)C2)c1F ZINC000587739335 KI Annotated Clean C[C@@H]1CN(c2c(F)cc3c(c2F)N(C2CC2)C=C(C(=O)O)[C@]32N[C@H](C)Cc3ccc(F)c(Br)c32)CCN1 ZINC000587739338 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(N2CCN[C@H](C)C2)c1F ZINC000587739341 KI Annotated Clean C[C@@H]1CN(c2c(F)cc3c(c2F)N(C2CC2)C=C(C(=O)O)[C@@]32N[C@H](C)Cc3ccc(F)c(Br)c32)CCN1 ZINC000587739342 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587740369 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587740378 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587740381 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587740386 KI Annotated Clean COC(=O)c1cc(I)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]1 ZINC000587740481 KI Annotated Anodyne COC(=O)c1cc(I)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]1 ZINC000587740482 KI Annotated Anodyne COC(=O)c1cc(I)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]1 ZINC000587740483 KI Annotated Anodyne COC(=O)c1cc(I)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]1 ZINC000587740484 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587740647 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587740651 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587740655 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587740661 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587740845 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587740850 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587740851 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587740852 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587743119 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587743120 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587743121 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)ccc(O)c1C(=O)c1c(NCCN(C)C)ccc(NCCN(C)C)c12 ZINC000587743122 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587743587 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587743588 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587743589 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587743590 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587743798 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587743800 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587743803 KI Annotated Clean CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587743806 KI Annotated Clean COc1cccc2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587744936 KI Annotated Clean COc1cccc2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587744937 KI Annotated Clean COc1cccc2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587744938 KI Annotated Clean COc1cccc2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587744939 KI Annotated Clean COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745644 KI Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745663 KI Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745667 KI Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745670 KI Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746133 KI Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746135 KI Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746137 KI Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746140 KI Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587747255 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587747256 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587747257 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587747258 KI Annotated Anodyne CCOC(=O)[C@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587747463 KI Annotated Bother CCOC(=O)[C@@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587747467 KI Annotated Bother CCOC(=O)[C@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587747469 KI Annotated Bother CCOC(=O)[C@@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587747471 KI Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c([N+](=O)[O-])ccc(O)c12 ZINC000587748624 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c([N+](=O)[O-])ccc(O)c12 ZINC000587748625 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c([N+](=O)[O-])ccc(O)c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587748922 KI Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c([N+](=O)[O-])ccc(O)c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587748923 KI Annotated Bother CCOC(=O)[C@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749052 KI Annotated Bother CCOC(=O)[C@@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749053 KI Annotated Bother CCOC(=O)[C@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749054 KI Annotated Bother CCOC(=O)[C@@]1(CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749055 KI Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587749375 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587749376 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587749377 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587749378 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587750026 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587750027 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587750028 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587750029 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c([N+](=O)[O-])ccc(O)c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587750072 KI Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c([N+](=O)[O-])ccc(O)c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587750074 KI Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750162 KI Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750163 KI Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750164 KI Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750166 KI Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750187 KI Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750189 KI Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750190 KI Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)c(C(=O)O)cc([N+](=O)[O-])c12 ZINC000587750192 KI Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587750275 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587750280 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587750285 KI Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587750290 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587750411 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587750412 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587750413 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587750414 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587750419 KI Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587750420 KI Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587750421 KI Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587750422 KI Annotated Bother COc1cccc2c1[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587751146 KI Annotated Clean COc1cccc2c1[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587751147 KI Annotated Clean COc1cccc2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587751148 KI Annotated Clean COc1cccc2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587751149 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587751471 KI Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587751472 KI Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587751473 KI Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c([N+](=O)[O-])cc(C(=O)O)c(N)c12 ZINC000587751474 KI Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c([N+](=O)[O-])ccc(O)c12 ZINC000587752291 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c([N+](=O)[O-])ccc(O)c12 ZINC000587752292 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587752583 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587752584 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587752585 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)ccc([N+](=O)[O-])c1C(=O)c1c(O)ccc([N+](=O)[O-])c12 ZINC000587752587 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O ZINC000587753480 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O ZINC000587753483 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O ZINC000587753485 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O ZINC000587753488 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587754679 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587754680 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587754681 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587754682 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O ZINC000587754711 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O ZINC000587754713 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O ZINC000587754715 KI Annotated Clean CNc1ccc(NCCO)c2c1[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O ZINC000587754717 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587756246 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587756247 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587756248 KI Annotated Clean CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587756249 KI Annotated Clean COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587757663 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587757665 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587757667 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587757669 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758040 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758057 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758059 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758062 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758607 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758609 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758610 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)N1 ZINC000587758612 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759281 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759283 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759286 KI Annotated Anodyne COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759288 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759336 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759337 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759538 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759539 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O ZINC000587759918 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O ZINC000587759919 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O ZINC000587759920 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O ZINC000587759921 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587760863 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587760864 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587760865 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587760866 KI Annotated Anodyne COC(=O)[C@]1(CC[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587760875 KI Annotated Anodyne COC(=O)[C@]1(CC[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587760876 KI Annotated Anodyne COC(=O)[C@]1(CC[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587760877 KI Annotated Anodyne COC(=O)[C@]1(CC[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587760878 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O ZINC000587761015 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O ZINC000587761016 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O ZINC000587761017 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O ZINC000587761018 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761031 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761032 KI Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761033 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761034 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761569 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761570 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761571 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 ZINC000587761572 KI Annotated Mild COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761891 KI Annotated Anodyne COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761892 KI Annotated Anodyne COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761893 KI Annotated Anodyne COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761894 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000587762240 KI Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 ZINC000587762241 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000587762242 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 ZINC000587762243 KI Annotated Anodyne COC(=O)[C@]1(CC[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587762334 KI Annotated Anodyne COC(=O)[C@]1(CC[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587762335 KI Annotated Anodyne COC(=O)[C@]1(CC[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587762502 KI Annotated Anodyne COC(=O)[C@]1(CC[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)CN(C(=O)OC(C)(C)C)CCC1=O ZINC000587762504 KI Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762901 KI Annotated Anodyne COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762904 KI Annotated Anodyne COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762906 KI Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762907 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000587763174 KI Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 ZINC000587763175 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000587763176 KI Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 ZINC000587763177 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763182 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763183 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763184 KI Annotated Anodyne COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763185 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763564 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763566 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763568 KI Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763570 KI Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587763740 KI Annotated Anodyne COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587763741 KI Annotated Anodyne COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587763742 KI Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587763743 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764022 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764023 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764024 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764025 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764207 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764209 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764212 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 ZINC000587764215 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587764358 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587764359 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587764360 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587764361 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587764683 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587764689 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587764694 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587764698 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)C2)N1 ZINC000587765263 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)C2)N1 ZINC000587765267 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587765670 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587765671 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587765672 KI Annotated Anodyne CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587765673 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 ZINC000587766097 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 ZINC000587766098 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 ZINC000587766099 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 ZINC000587766100 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587766217 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587766224 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587766228 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587766232 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587767129 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587767144 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587767148 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587767155 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 ZINC000587767195 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 ZINC000587767200 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 ZINC000587767207 KI Annotated Anodyne CCOC(=O)CN1C=C(C(=O)OCC)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 ZINC000587767211 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)C2)N1 ZINC000587769094 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)C2)N1 ZINC000587769095 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587769172 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587769173 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587769174 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 ZINC000587769175 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)N1 ZINC000587770681 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)N1 ZINC000587770691 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)N1 ZINC000587770694 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)N1 ZINC000587770696 KI Annotated Anodyne COCCCn1cc([C@]2(c3cc(OC)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587771097 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(OC)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587771108 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(OC)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587771112 KI Annotated Mild COCCCn1cc([C@]2(c3cc(OC)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587771117 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587771138 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587771142 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587771144 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCN(C(=O)OC(C)(C)C)CC2)(C2C(=O)OC(C)(C)OC2=O)N1 ZINC000587771146 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587772499 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587772503 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587772508 KI Annotated Anodyne CCN1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587772512 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)C2)N1 ZINC000587772906 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)C2)N1 ZINC000587772909 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773253 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773256 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773257 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773258 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)C2)N1 ZINC000587773384 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)C2)N1 ZINC000587773385 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773520 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773521 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773522 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587773523 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)c2ccccc2)C1 ZINC000587773588 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)c2ccccc2)C1 ZINC000587773589 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)N1 ZINC000587774120 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)N1 ZINC000587774125 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)N1 ZINC000587774128 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)N1 ZINC000587774130 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)c2ccccc2)C1 ZINC000587775840 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)c2ccccc2)C1 ZINC000587775844 KI Annotated Anodyne COCCCn1cc([C@@]2(c3cc(OC)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587776697 KI Annotated Mild COCCCn1cc([C@]2(c3cc(OC)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587776698 KI Annotated Mild COCCCn1cc([C@]2(c3cc(OC)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587776699 KI Annotated Mild COCCCn1cc([C@@]2(c3cc(OC)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587776700 KI Annotated Mild CCOC(=O)Cc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587777365 KI Annotated Anodyne CCOc1ccccc1OCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587779895 KI Annotated Anodyne CCOc1ccccc1OCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587781000 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COC/C=C/c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587781898 KI Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COC/C=C\c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587781901 KI Annotated Anodyne COc1ccc(C=O)c(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)c1OC ZINC000587785748 KI Annotated Anodyne COc1cc(/C=C/c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc(O)c1O ZINC000587785997 KI Annotated Clean COc1cc(/C=C\c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc(O)c1O ZINC000587785998 KI Annotated Clean COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2nc(Br)c[nH]c-2n1 ZINC000587786016 KI Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 ZINC000587786047 KI Annotated Bother COc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(OC)c1C ZINC000587786056 KI Annotated Anodyne COc1ccc(C)cc1C(=O)CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587786365 KI Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(OCCN(C)C)cc2[nH]1 ZINC000587787571 KI Annotated Anodyne COc1ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c(OC)c1C ZINC000587787620 KI Annotated Anodyne COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587788025 KI Annotated Anodyne COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587788026 KI Annotated Anodyne COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587788027 KI Annotated Anodyne COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587788028 KI Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000587788200 KI Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 ZINC000587788233 KI Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(=O)OC)c(OC)c2[nH]1 ZINC000587788243 KI Annotated Anodyne COC(=O)c1cc2[nH]c(-c3c(O)cc(C)cc3Oc3c(OC)cc(O)cc3C(=O)OC)nc2cc1OC ZINC000587788346 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc(-c3c(O)cc(C)cc3Oc3c(OC)cc(O)cc3C(=O)OC)[nH]c2c1 ZINC000587788366 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@@]2(C(=O)OCC)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C ZINC000587789471 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(C(=O)OCC)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C ZINC000587789481 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@@]2(C(=O)OCC)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C ZINC000587789482 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(C(=O)OCC)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C ZINC000587789483 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587790458 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587790462 KI Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587790465 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000587790466 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587790469 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587790470 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3C[C@H](C)O[C@@H](C)C3)nc12 ZINC000587790472 KI Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587790475 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587790978 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587790979 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587790980 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587790981 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587791688 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000587791691 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587791694 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3C[C@H](C)O[C@@H](C)C3)nc12 ZINC000587791697 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587792489 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587792490 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587792491 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587792492 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587792872 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587792878 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587792885 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587792889 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@@]2(C(=O)OCC)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C ZINC000587794158 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(C(=O)OCC)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C ZINC000587794161 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@@]2(C(=O)OCC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C ZINC000587794164 KI Annotated Anodyne CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(C(=O)OCC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C ZINC000587794166 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587794332 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587794333 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587794334 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587794335 KI Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587794487 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587794488 KI Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587794489 KI Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587794490 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587794558 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587794561 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587794563 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)N1 ZINC000587794566 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587797340 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587797342 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587797344 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc3c(c2)NC(=O)CO3)(c2ccccc2C(=O)O)N1 ZINC000587797347 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587797761 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587797762 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587797763 KI Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587797764 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587797767 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587797768 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587797769 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587797770 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587798107 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587798112 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587798118 KI Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587798133 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587798812 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587798814 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587798816 KI Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587798819 KI Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@@]43N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@H]1C2(C)C ZINC000587806858 KI Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@@]43N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@H]1C2(C)C ZINC000587806873 KI Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@]43N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@H]1C2(C)C ZINC000587806875 KI Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@]43N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@H]1C2(C)C ZINC000587806876 KI Annotated Anodyne COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587807629 KI Annotated Clean COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587807640 KI Annotated Clean COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587807642 KI Annotated Clean COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587807644 KI Annotated Clean COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587807647 KI Annotated Clean COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587807650 KI Annotated Clean COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587807653 KI Annotated Clean COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587807656 KI Annotated Clean CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@]43N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@@H]1C2(C)C ZINC000587812017 KI Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@@]43N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@@H]1C2(C)C ZINC000587812020 KI Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@@]43N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@H]1C2(C)C ZINC000587812024 KI Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@]43N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@H]1C2(C)C ZINC000587812027 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587819900 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587819902 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587819905 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587819907 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587822348 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587822349 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587822350 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3CC[C@@H]4[C@H]([C@@H](O)C[C@]5(CO)[C@@H](C(=O)CO)CC[C@@H]45)[C@@]3(C)CC2)N1 ZINC000587822352 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587826489 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587826505 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587826508 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587826510 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587828500 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587828502 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587828504 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587828505 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587828526 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587828527 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587828532 KI Annotated Anodyne COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587828534 KI Annotated Anodyne COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587828836 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587828837 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587828838 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587828839 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587829207 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587829376 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587829381 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587829384 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587829385 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)O)cc12 ZINC000587829388 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587829389 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587829392 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587829763 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587829769 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587829776 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587829780 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587829945 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587829948 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587829950 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587829951 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O ZINC000587830285 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O ZINC000587830286 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O ZINC000587830287 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O ZINC000587830288 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587830374 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587830376 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587830379 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587830381 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)CC1=O ZINC000587830384 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)CC1=O ZINC000587830387 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)CC1=O ZINC000587830389 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)CC1=O ZINC000587830392 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587830463 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587830464 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587830465 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587830466 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 ZINC000587830785 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 ZINC000587830788 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 ZINC000587830791 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 ZINC000587830793 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587830851 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587830852 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587830853 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587830854 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587830871 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587830872 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587830873 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587830874 KI Annotated Clean COc1cc(/C=C\[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587831637 KI Annotated Mild COc1cc(/C=C/[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587831638 KI Annotated Mild COc1cc(/C=C\[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587831640 KI Annotated Mild COc1cc(/C=C/[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587831641 KI Annotated Mild COc1cc(/C=C/C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)cc(OC)c1O ZINC000587831668 KI Annotated Mild COc1cc(/C=C/C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)cc(OC)c1O ZINC000587831669 KI Annotated Mild COc1cc(/C=C\C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)cc(OC)c1O ZINC000587831670 KI Annotated Mild COc1cc(/C=C\C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)cc(OC)c1O ZINC000587831671 KI Annotated Mild COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)ccc1O ZINC000587832414 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)ccc1O ZINC000587832416 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)ccc1O ZINC000587832419 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)ccc1O ZINC000587832421 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587832713 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587832714 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587832715 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587832716 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587833162 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587833165 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587833168 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587833173 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)ccc1O ZINC000587833177 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)ccc1O ZINC000587833180 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)ccc1O ZINC000587833183 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)ccc1O ZINC000587833186 KI Annotated Anodyne COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)cc1 ZINC000587833194 KI Annotated Clean COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)cc1 ZINC000587833196 KI Annotated Clean COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)cc1 ZINC000587833198 KI Annotated Clean COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)cc1 ZINC000587833200 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)ccc1O ZINC000587833523 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)ccc1O ZINC000587833525 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)ccc1O ZINC000587833527 KI Annotated Anodyne COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)ccc1O ZINC000587833529 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587833577 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587833578 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587833579 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587833580 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C2=O ZINC000587833593 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C2=O ZINC000587833594 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C2=O ZINC000587833595 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C2=O ZINC000587833596 KI Annotated Clean COc1cc(/C=C\C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)cc(OC)c1O ZINC000587833750 KI Annotated Mild COc1cc(/C=C\C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)cc(OC)c1O ZINC000587833752 KI Annotated Mild COc1cc(/C=C/C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)cc(OC)c1O ZINC000587833756 KI Annotated Mild COc1cc(/C=C/C(=O)[C@@H]2C(=O)OC(C)=C[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)cc(OC)c1O ZINC000587833758 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587833795 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587833797 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587833798 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587833799 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587833843 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587833844 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587833846 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587833847 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587833919 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587833920 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587833921 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587833922 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2C(c2ccc3c(c2)C(=O)OC3=O)(c2ccc3c(c2)C(=O)OC3=O)N1 ZINC000587834165 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2C(c2ccc3c(c2)C(=O)OC3=O)(c2ccc3c(c2)C(=O)OC3=O)N1 ZINC000587834166 KI Annotated Reactive COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)ccc1O ZINC000587834451 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)ccc1O ZINC000587834452 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)ccc1O ZINC000587834453 KI Annotated Clean COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)ccc1O ZINC000587834454 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587834455 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587834456 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587834457 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587834458 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587834459 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587834460 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587834461 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587834462 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)[C@@H](c1ccc(O)cc1)O2 ZINC000587834751 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)[C@@H](c1ccc(O)cc1)O2 ZINC000587834752 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)[C@H](c1ccc(O)cc1)O2 ZINC000587834753 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)[C@H](c1ccc(O)cc1)O2 ZINC000587834754 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)[C@@H](c1ccc(O)cc1)O2 ZINC000587835043 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)[C@@H](c1ccc(O)cc1)O2 ZINC000587835044 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)[C@H](c1ccc(O)cc1)O2 ZINC000587835045 KI Annotated Clean COc1cc2c(c(O)c1OC)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)[C@H](c1ccc(O)cc1)O2 ZINC000587835046 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587835047 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587835048 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587835049 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587835050 KI Annotated Clean COc1cc(/C=C/[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587835071 KI Annotated Mild COc1cc(/C=C/[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587835072 KI Annotated Mild COc1cc(/C=C\[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587835073 KI Annotated Mild COc1cc(/C=C\[C@]2([C@@H]3C(=O)C=C(C)OC3=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587835074 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587835311 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587835312 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 ZINC000587835313 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587835314 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C2=O ZINC000587835323 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C2=O ZINC000587835324 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C2=O ZINC000587835325 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C2=O ZINC000587835326 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587835599 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587835600 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587835601 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587835602 KI Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)CC1=O ZINC000587835607 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)CC1=O ZINC000587835608 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)CC1=O ZINC000587835609 KI Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)CC1=O ZINC000587835610 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 ZINC000587835615 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 ZINC000587835616 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 ZINC000587835617 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 ZINC000587835618 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2C(c2ccc3c(c2)C(=O)OC3=O)(c2ccc3c(c2)C(=O)OC3=O)N1 ZINC000587835953 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2C(c2ccc3c(c2)C(=O)OC3=O)(c2ccc3c(c2)C(=O)OC3=O)N1 ZINC000587835956 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836012 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836022 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836024 KI Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836025 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836026 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836028 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836029 KI Annotated Anodyne COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836036 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O ZINC000587836076 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O ZINC000587836080 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O ZINC000587836085 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O ZINC000587836089 KI Annotated Anodyne COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)cc1 ZINC000587836136 KI Annotated Clean COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)cc1 ZINC000587836139 KI Annotated Clean COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)cc1 ZINC000587836141 KI Annotated Clean COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)cc1 ZINC000587836143 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836409 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836410 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836411 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)N1 ZINC000587836412 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836508 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836513 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836515 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836516 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836675 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836676 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836677 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(c2)OCCOCCOCCOCCO3)N1 ZINC000587836678 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@H](C(C)=O)C(=O)[C@]12C ZINC000587836799 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@H](C(C)=O)C(=O)[C@]12C ZINC000587836800 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@H](C(C)=O)C(=O)[C@]12C ZINC000587836801 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@H](C(C)=O)C(=O)[C@@]12C ZINC000587836802 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@H](C(C)=O)C(=O)[C@]12C ZINC000587836803 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@H](C(C)=O)C(=O)[C@@]12C ZINC000587836804 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@]12C ZINC000587836985 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@]12C ZINC000587836986 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@]12C ZINC000587836987 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@]12C ZINC000587836988 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@]12C ZINC000587836989 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@]12C ZINC000587836990 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@H](C(C)=O)C(=O)[C@]12C ZINC000587837339 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@H](C(C)=O)C(=O)[C@@]12C ZINC000587837340 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@H](C(C)=O)C(=O)[C@]12C ZINC000587837341 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@@H](C(C)=O)C(=O)[C@]12C ZINC000587837342 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@H](C(C)=O)C(=O)[C@]12C ZINC000587837343 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@H](C(C)=O)C(=O)[C@@]12C ZINC000587837344 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@]13N[C@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587837720 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@]13N[C@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587837721 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587837722 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587837723 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838339 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838340 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838341 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838342 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587838347 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587838350 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587838353 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587838355 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@@H]3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587838451 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@@H]3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587838452 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@H]3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587838453 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@H]3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O ZINC000587838454 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587838631 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587838632 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587838633 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587838634 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587838661 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587838662 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587838663 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587838664 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587838914 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587838915 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587838917 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587838920 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587838963 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587838966 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587838967 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587838968 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587839330 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587839333 KI Annotated Clean CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@]12C ZINC000587839433 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@]12C ZINC000587839435 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@]12C ZINC000587839437 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@]12C ZINC000587839438 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@@]12C ZINC000587839439 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@@]12C ZINC000587839441 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587839516 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587839521 KI Annotated Clean CCS(=O)(=O)N1CCc2cc([C@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)ccc21 ZINC000587839604 KI Annotated Reactive CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)ccc21 ZINC000587839606 KI Annotated Reactive CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)ccc21 ZINC000587839609 KI Annotated Reactive CCS(=O)(=O)N1CCc2cc([C@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)ccc21 ZINC000587839611 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587839677 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587839679 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587839680 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 ZINC000587839682 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)N1 ZINC000587839874 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)N1 ZINC000587839880 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)N1 ZINC000587839882 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)N1 ZINC000587839883 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587839931 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587839935 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@]13N[C@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587839937 KI Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@]13N[C@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587839938 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587840114 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587840115 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587840116 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc3c(c2)CCCN3S(C)(=O)=O)N1 ZINC000587840117 KI Annotated Reactive CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@]12C ZINC000587840226 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@]12C ZINC000587840227 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@@]12C ZINC000587840228 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@@]12C ZINC000587840229 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@]12C ZINC000587840230 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@]12C ZINC000587840231 KI Annotated Mild CCS(=O)(=O)N1CCc2cc([C@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)ccc21 ZINC000587840322 KI Annotated Reactive CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)ccc21 ZINC000587840324 KI Annotated Reactive CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)ccc21 ZINC000587840325 KI Annotated Reactive CCS(=O)(=O)N1CCc2cc([C@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)ccc21 ZINC000587840327 KI Annotated Reactive CC(=O)OC(C)(C)/C=C/[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840399 KI Annotated Mild CC(=O)OC(C)(C)/C=C\[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840403 KI Annotated Mild CC(=O)OC(C)(C)/C=C\[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840405 KI Annotated Mild CC(=O)OC(C)(C)/C=C/[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840407 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)N1 ZINC000587840478 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)N1 ZINC000587840479 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)N1 ZINC000587840480 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)N1 ZINC000587840481 KI Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@]12C ZINC000587840580 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@]12C ZINC000587840581 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@]12C ZINC000587840582 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@@]12C ZINC000587840583 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@]12C ZINC000587840584 KI Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@]12C ZINC000587840585 KI Annotated Mild COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587840674 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587840675 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587840676 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587840677 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587840864 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587840865 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587840866 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587840867 KI Annotated Reactive CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=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@]3(C[C@]12C)N[C@@H](C)Cc1cc(Br)c(F)cc13 ZINC000587840946 KI Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(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@]3(C[C@]12C)N[C@H](C)Cc1cc(Br)c(F)cc13 ZINC000587840947 KI Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(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@]3(C[C@]12C)N[C@@H](C)Cc1cc(Br)c(F)cc13 ZINC000587840948 KI Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(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@]3(C[C@]12C)N[C@H](C)Cc1cc(Br)c(F)cc13 ZINC000587840949 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587840976 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587840977 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587840979 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1 ZINC000587840980 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587841158 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587841159 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587841160 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(CS(=O)(=O)O)C1(C)C ZINC000587841161 KI Annotated Reactive COc1cc(O)c([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1S(=O)(=O)O ZINC000587841558 KI Annotated Clean COc1cc(O)c([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1S(=O)(=O)O ZINC000587841559 KI Annotated Clean COc1cc(O)c([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1S(=O)(=O)O ZINC000587841560 KI Annotated Clean COc1cc(O)c([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1S(=O)(=O)O ZINC000587841561 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841635 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841636 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841637 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841639 KI Annotated Clean COc1cc(C2=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C3=C(CC(=O)C[C@H]3O)O2)cc(OC)c1O ZINC000587841759 KI Annotated Anodyne COc1cc(C2=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C3=C(CC(=O)C[C@@H]3O)O2)cc(OC)c1O ZINC000587841763 KI Annotated Anodyne COc1cc(C2=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C3=C(CC(=O)C[C@@H]3O)O2)cc(OC)c1O ZINC000587841765 KI Annotated Anodyne COc1cc(C2=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C3=C(CC(=O)C[C@H]3O)O2)cc(OC)c1O ZINC000587841766 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587841908 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587841910 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587841912 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587841914 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587842005 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587842006 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587842008 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)N1 ZINC000587842010 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587842022 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587842023 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587842024 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587842025 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587842322 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587842323 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587842325 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 ZINC000587842327 KI Annotated Reactive COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587842329 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587842331 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587842333 KI Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587842336 KI Annotated Anodyne CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(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@]3(C[C@]12C)N[C@H](C)Cc1ccc(F)c(Br)c13 ZINC000587842596 KI Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(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@]3(C[C@]12C)N[C@H](C)Cc1ccc(F)c(Br)c13 ZINC000587842597 KI Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(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@]3(C[C@]12C)N[C@@H](C)Cc1ccc(F)c(Br)c13 ZINC000587842598 KI Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(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@]3(C[C@]12C)N[C@@H](C)Cc1ccc(F)c(Br)c13 ZINC000587842599 KI Annotated Mild C[C@H]1Cc2cc([C@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)ccc2N1S(C)(=O)=O ZINC000587842688 KI Annotated Reactive C[C@H]1Cc2cc([C@@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)ccc2N1S(C)(=O)=O ZINC000587842689 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)N1 ZINC000587842690 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)N1 ZINC000587842691 KI Annotated Reactive CCn1c(SCC2=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)CO2)nc2ccccc2c1=O ZINC000587842709 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842711 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842712 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842713 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842714 KI Annotated Anodyne CCn1c(SCC2=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)CO2)nc2ccccc2c1=O ZINC000587842715 KI Annotated Anodyne CCn1c(SCC2=C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)CO2)nc2ccccc2c1=O ZINC000587842717 KI Annotated Anodyne CCn1c(SCC2=C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)CO2)nc2ccccc2c1=O ZINC000587842719 KI Annotated Anodyne COc1cc(O)c([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1S(=O)(=O)O ZINC000587842978 KI Annotated Clean COc1cc(O)c([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1S(=O)(=O)O ZINC000587842980 KI Annotated Clean COc1cc(O)c([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1S(=O)(=O)O ZINC000587842982 KI Annotated Clean COc1cc(O)c([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1S(=O)(=O)O ZINC000587842984 KI Annotated Clean CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587842999 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843001 KI Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843003 KI Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843005 KI Annotated Anodyne C[C@H]1Cc2cc([C@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)ccc2N1S(C)(=O)=O ZINC000587843035 KI Annotated Reactive C[C@H]1Cc2cc([C@@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)ccc2N1S(C)(=O)=O ZINC000587843036 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)N1 ZINC000587843038 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)N1 ZINC000587843039 KI Annotated Reactive COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587843210 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587843212 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587843213 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587843214 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587843288 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587843289 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587843290 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)N1 ZINC000587843291 KI Annotated Anodyne Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587843513 KI Annotated Clean Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587843514 KI Annotated Clean Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587843516 KI Annotated Clean Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 ZINC000587843517 KI Annotated Clean COc1cc(C2=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C3=C(CC(=O)C[C@H]3O)O2)cc(OC)c1O ZINC000587843761 KI Annotated Anodyne COc1cc(C2=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C3=C(CC(=O)C[C@@H]3O)O2)cc(OC)c1O ZINC000587843768 KI Annotated Anodyne COc1cc(C2=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C3=C(CC(=O)C[C@H]3O)O2)cc(OC)c1O ZINC000587843769 KI Annotated Anodyne COc1cc(C2=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C3=C(CC(=O)C[C@@H]3O)O2)cc(OC)c1O ZINC000587843772 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843879 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843882 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843886 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843888 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587843910 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587843913 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587843917 KI Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587843920 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@@H]3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587843922 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@H]3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587843925 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@H]3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587843926 KI Annotated Anodyne COc1cc(-c2cc(=O)c3c(o2)C[C@]2(C[C@@H]3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O ZINC000587843927 KI Annotated Anodyne CC(=O)OC(C)(C)/C=C\[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844814 KI Annotated Mild CC(=O)OC(C)(C)/C=C/[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844815 KI Annotated Mild CC(=O)OC(C)(C)/C=C/[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844816 KI Annotated Mild CC(=O)OC(C)(C)/C=C\[C@]1([C@](C)(O)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844817 KI Annotated Mild Cc1cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000587844885 KI Annotated Reactive Cc1cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000587844891 KI Annotated Reactive Cc1cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000587844893 KI Annotated Reactive Cc1cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000587844895 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587844946 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587844951 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587844953 KI Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587844954 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587844974 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587844982 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587844985 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587844987 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587845795 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587845797 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587845800 KI Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587845802 KI Annotated Anodyne CCn1c(SCC2=CC(=O)[C@@]3(CO2)N[C@H](C)Cc2ccc(F)c(Br)c23)nc2ccccc2c1=O ZINC000587846248 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@@]3(CO2)N[C@@H](C)Cc2ccc(F)c(Br)c23)nc2ccccc2c1=O ZINC000587846249 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@]3(CO2)N[C@H](C)Cc2ccc(F)c(Br)c23)nc2ccccc2c1=O ZINC000587846250 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@]3(CO2)N[C@@H](C)Cc2ccc(F)c(Br)c23)nc2ccccc2c1=O ZINC000587846251 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587846774 KI Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587846775 KI Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587846776 KI Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587846777 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587846872 KI Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587846873 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587846874 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(CC(=O)N3CCOCC3)s2)N1 ZINC000587846875 KI Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587847407 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587847408 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587847409 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1sc(Cl)cc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587847410 KI Annotated Anodyne CCn1c(SCC2=CC(=O)[C@]3(CO2)N[C@H](C)Cc2cc(Br)c(F)cc23)nc2ccccc2c1=O ZINC000587847628 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@]3(CO2)N[C@@H](C)Cc2cc(Br)c(F)cc23)nc2ccccc2c1=O ZINC000587847632 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@@]3(CO2)N[C@H](C)Cc2cc(Br)c(F)cc23)nc2ccccc2c1=O ZINC000587847635 KI Annotated Mild CCn1c(SCC2=CC(=O)[C@@]3(CO2)N[C@@H](C)Cc2cc(Br)c(F)cc23)nc2ccccc2c1=O ZINC000587847638 KI Annotated Mild Cc1cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000587847748 KI Annotated Reactive Cc1cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000587847750 KI Annotated Reactive Cc1cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000587847751 KI Annotated Reactive Cc1cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000587847752 KI Annotated Reactive CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587848268 KI Annotated Anodyne CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587848269 KI Annotated Anodyne CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587848270 KI Annotated Anodyne CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587848272 KI Annotated Anodyne CCn1c(SCC2=C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)CO2)nc2ccccc2c1=O ZINC000587848467 KI Annotated Anodyne CCn1c(SCC2=C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)CO2)nc2ccccc2c1=O ZINC000587848469 KI Annotated Anodyne CCn1c(SCC2=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)CO2)nc2ccccc2c1=O ZINC000587848470 KI Annotated Anodyne CCn1c(SCC2=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)CO2)nc2ccccc2c1=O ZINC000587848471 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587848515 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587848516 KI Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587848517 KI Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(SCCO)=C(SCCO)C(=O)c1ccccc12 ZINC000587848518 KI Annotated Mild Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587848821 KI Annotated Clean Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587848822 KI Annotated Clean Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587848823 KI Annotated Clean Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 ZINC000587848825 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587848858 KI Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587848861 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587848865 KI Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587848866 KI Annotated Clean Cc1ccc(S(=O)(=O)C[C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587849490 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587849491 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587849692 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 ZINC000587849693 KI Annotated Reactive CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587850284 KI Annotated Anodyne CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587850287 KI Annotated Anodyne CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587850290 KI Annotated Anodyne CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587850293 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587850592 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587850593 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587850594 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587850595 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587850792 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587850793 KI Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587850794 KI Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)CC([C@H]1Oc3cc(O)cc(O)c3C[C@H]1O)=Cc1c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 ZINC000587850795 KI Annotated Clean Cc1ccc(S(=O)(=O)C[C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587851077 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587851078 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587851079 KI Annotated Reactive Cc1ccc(S(=O)(=O)C[C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 ZINC000587851080 KI Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587851868 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587851871 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587851873 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(S(C)(=O)=O)cc2Cl)(C2C(=O)CCCC2=O)N1 ZINC000587851875 KI Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2C(c2nc3c(s2)CN(C)CC3)(c2nc3c(s2)CN(C)CC3)N1 ZINC000587856568 KI Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2C(c2nc3c(s2)CN(C)CC3)(c2nc3c(s2)CN(C)CC3)N1 ZINC000587856569 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCSCC3)nc12 ZINC000587857596 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCSCC3)nc12 ZINC000587857600 KI Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCSCC3)nc12 ZINC000587857603 KI Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCSCC3)nc12 ZINC000587857605 KI Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2C(c2nc3c(s2)CN(C)CC3)(c2nc3c(s2)CN(C)CC3)N1 ZINC000587857613 KI Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2C(c2nc3c(s2)CN(C)CC3)(c2nc3c(s2)CN(C)CC3)N1 ZINC000587857614 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCSCC3)nc12 ZINC000587857938 KI Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCSCC3)nc12 ZINC000587857940 KI Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCSCC3)nc12 ZINC000587857943 KI Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCSCC3)nc12 ZINC000587857946 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587858264 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587858265 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587858266 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587858267 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587858640 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587858641 KI Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587858642 KI Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587858644 KI Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000587858982 KI Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000587858984 KI Annotated Bother CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NN)cc2)C1 ZINC000587859293 KI Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NN)cc2)C1 ZINC000587859295 KI Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O ZINC000587860252 KI Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccn(Cn2nc(C)c([N+](=O)[O-])c2C)n1 ZINC000587860280 KI Annotated Bother CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O ZINC000587860396 KI Annotated Anodyne COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O ZINC000587862786 KI Annotated Anodyne CCn1c(SCC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)nnc1-c1cc(C)n(C)n1 ZINC000587863082 KI Annotated Anodyne COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000587863315 KI Annotated Anodyne COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000587863488 KI Annotated Anodyne COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@@H]1CCCO1 ZINC000587863678 KI Annotated Anodyne COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@H]1CCCO1 ZINC000587863679 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(Cn2cc(Br)cn2)n1 ZINC000587863798 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nc(-c2cn(-c3cccc(F)c3)nn2)no1 ZINC000587864837 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O ZINC000587865644 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(Cn2nc(C)c([N+](=O)[O-])c2C)n1 ZINC000587866231 KI Annotated Bother CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cn(CC)nc2C)C1 ZINC000587866570 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2cn(CC)nc2C)C1 ZINC000587866574 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2cc(Br)c(N)n2)cc1 ZINC000587866801 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587866825 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000587866952 KI Annotated Bother CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O ZINC000587866997 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(S(=O)(=O)NCCN(CC)CC)cc1 ZINC000587867059 KI Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CSc1nnc(CCn2cc([N+](=O)[O-])cn2)n1CC ZINC000587867317 KI Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1 ZINC000587867588 KI Annotated Bother CCn1c(SCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nnc1-c1cc(C(F)(F)F)nn1C ZINC000587867594 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1 ZINC000587867846 KI Annotated Bother COc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1I ZINC000587868067 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000587868078 KI Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O ZINC000587868669 KI Annotated Anodyne CCn1c(SCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nnc1-c1cc(C(F)(F)F)n(C)n1 ZINC000587868676 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1 ZINC000587868835 KI Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000587868896 KI Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000587869070 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000587869071 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nnn(Cc2ccccc2)c1-c1cccnc1 ZINC000587869125 KI Annotated Anodyne COc1cccc(Nc2nnc(SCC(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)s2)c1 ZINC000587869227 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000587869290 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 ZINC000587869611 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1CC(C)C ZINC000587869882 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000587869897 KI Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 ZINC000587869950 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000587870065 KI Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 ZINC000587870188 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2cccc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)c2)cc1 ZINC000587870259 KI Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000587871774 KI Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O ZINC000587871993 KI Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 ZINC000587873309 KI Annotated Anodyne O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)n1nc2cc1oc1ccc(F)cc21 ZINC000587876368 KI Annotated Anodyne CCOC(=O)c1c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c(Br)c1O ZINC000587876421 KI Annotated Mild COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c(N)c1Br ZINC000587876457 KI Annotated Mild Cc1c(Br)cc([N+](=O)[O-])c(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587876662 KI Annotated Mild Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c(C(=O)O)c1Br ZINC000587876940 KI Annotated Mild COC(=O)c1c(Br)cc(Cl)c(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587877097 KI Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)N(C)CCc2ccc(O)cc2)cc1O ZINC000587877552 KI Annotated Mild COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)OC)cc1Br ZINC000587877600 KI Annotated Mild COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)OC)c1Br ZINC000587877619 KI Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CN(C=O)CCc2ccc(O)cc2)cc1O ZINC000587878041 KI Annotated Mild CC(=O)[C@H](C#N)C(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br ZINC000587878162 KI Annotated Mild CC(=O)[C@@H](C#N)C(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br ZINC000587878163 KI Annotated Mild CC(=O)[C@@H](C#N)C(=O)Nc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587878228 KI Annotated Mild CC(=O)[C@H](C#N)C(=O)Nc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587878229 KI Annotated Mild CCOC(=O)C(=CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1)C(=O)OCC ZINC000587878424 KI Annotated Mild N#Cc1ccc(NC(=O)Nc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nn[nH]c12 ZINC000587878998 KI Annotated Mild COC(=O)c1ccn(COc2ccc(Cl)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 ZINC000587879363 KI Annotated Mild NNC(=O)c1ccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2Cl)o1 ZINC000587880732 KI Annotated Reactive CC(=O)NCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)c1ccccc1 ZINC000587881119 KI Annotated Mild Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587881691 KI Annotated Mild C=C(NNC(=O)/C(NC(=O)c1ccccc1)=C1/NNC(=O)c2ccccc21)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587882467 KI Annotated Reactive C=C(NNC(=O)/C(NC(=O)c1ccccc1)=C1\NNC(=O)c2ccccc21)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587882468 KI Annotated Reactive COC(=O)c1ccn(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2Cl)n1 ZINC000587882584 KI Annotated Mild COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O ZINC000587882982 KI Annotated Mild COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@H](NC(=O)OC(C)(C)C)C(=O)O ZINC000587882983 KI Annotated Mild CC(C)(C)OC(=O)NC[C@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O ZINC000587883090 KI Annotated Mild CC(C)(C)OC(=O)NC[C@@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O ZINC000587883091 KI Annotated Mild CC(C)(C)OC(=O)NCC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)COC1 ZINC000587883190 KI Annotated Mild CC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000587883881 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(=O)N[C@@H](C(=O)O)c2ccccc2)cc1 ZINC000587883900 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(=O)N[C@H](C(=O)O)c2ccccc2)cc1 ZINC000587883901 KI Annotated Mild CC(C)(C)OC(=O)NC[C@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O ZINC000587884385 KI Annotated Mild CC(C)(C)OC(=O)NC[C@@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O ZINC000587884386 KI Annotated Mild O=C(CCl)NCc1ccc(C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 ZINC000587884626 KI Annotated Reactive CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000587885006 KI Annotated Mild Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000587885329 KI Annotated Mild Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)Oc2ccc(Cl)cc2C=O)n1 ZINC000587885476 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)cc1 ZINC000587886455 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)C[C@H]2Nc3ccccc3NC2=O)cc1 ZINC000587886458 KI Annotated Mild C=CC[C@@H]1N(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3 ZINC000587886812 KI Annotated Mild C=CC[C@@H]1N(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3 ZINC000587886813 KI Annotated Mild C=CC[C@@H]1N(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]12O3 ZINC000587886814 KI Annotated Mild C=CC[C@@H]1N(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3 ZINC000587886815 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccc(Br)cn2)nc1 ZINC000587887241 KI Annotated Mild COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC ZINC000587887400 KI Annotated Mild CC(C)(C)OC(=O)N1CCC[C@H](Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)C1 ZINC000587887411 KI Annotated Mild CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)C1 ZINC000587887412 KI Annotated Mild CC(C)(C)OC(=O)N1CCN(c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])CC1 ZINC000587887528 KI Annotated Mild CCOC(Cn1ccnc1-c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)OCC ZINC000587887794 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2oc(=O)c(C(=O)O)cc2c1 ZINC000587887858 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2[nH]cc(C(=O)O)c(=O)c12 ZINC000587888059 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2cc(C(=O)O)c(=O)oc12 ZINC000587888315 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2c(=O)c(C(=O)O)c[nH]c12 ZINC000587888615 KI Annotated Mild CC(C)(C)OC(=O)N1CCN(c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cncc2[N+](=O)[O-])CC1 ZINC000587888900 KI Annotated Mild CCOC(=O)[C@@H]1C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2N(Cc2ccccc2)C1=O ZINC000587888972 KI Annotated Mild CCOC(=O)[C@H]1C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2N(Cc2ccccc2)C1=O ZINC000587888973 KI Annotated Mild CCOC(=O)c1cc2cc(Br)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]c1=O ZINC000587889076 KI Annotated Mild COC(=O)/C=C/c1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(NC(=O)C(C)(C)C)c1 ZINC000587889652 KI Annotated Mild COC(=O)/C=C\c1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(NC(=O)C(C)(C)C)c1 ZINC000587889653 KI Annotated Mild Cc1nccn1S(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 ZINC000587891430 KI Annotated Mild COCCCNS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 ZINC000587891753 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S(=O)(=O)C(F)(F)F)cc(Br)c1O ZINC000587891811 KI Annotated Mild CCCNS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 ZINC000587891846 KI Annotated Mild COC(=O)c1cc(=O)c2c(C(F)(F)F)ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 ZINC000587891954 KI Annotated Mild Cc1cc([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OS(=O)(=O)C(F)(F)F ZINC000587892245 KI Annotated Unstable O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCS2(=O)=O)c(C(F)(F)F)c1 ZINC000587893017 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1[N+](=O)[O-])CCN(C(=O)C(F)(F)F)C2 ZINC000587893272 KI Annotated Mild COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000587894344 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCn2cc(Cl)c(C(=O)O)n2)c(F)c1 ZINC000587894502 KI Annotated Mild COC(=O)c1cccc(I)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587894814 KI Annotated Mild COC(=O)c1ccc(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587894831 KI Annotated Mild COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1I ZINC000587894880 KI Annotated Mild COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(I)c1 ZINC000587894916 KI Annotated Mild CCOC(=O)c1ccc(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587894925 KI Annotated Mild CCOC(=O)c1cc(I)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587894926 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)csc1S(=O)(=O)Cl ZINC000587894938 KI Annotated Unstable Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1I ZINC000587894970 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cc(Br)c1S(=O)(=O)Cl ZINC000587895047 KI Annotated Unstable Nc1ncc(Br)cc1C(=O)NCc1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895103 KI Annotated Mild CCCNS(=O)(=O)N=c1nc[nH]c(OCCOc2ncc(Br)cn2)c1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587895130 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S(=O)(=O)Cl)c(Br)s1 ZINC000587895155 KI Annotated Unstable CCCNS(=O)(=O)N=c1nc[nH]c(OCCOc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c1-c1ccc(Br)cc1 ZINC000587895173 KI Annotated Mild CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C1 ZINC000587895180 KI Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(I)c([N+](=O)[O-])c1 ZINC000587895194 KI Annotated Mild COC(=O)c1cc(C)c(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587895218 KI Annotated Mild COc1c(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O ZINC000587895221 KI Annotated Mild Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)NCc1sccc1Br ZINC000587895232 KI Annotated Mild COC(=O)c1cc(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587895326 KI Annotated Mild COc1ccc(N)cc1S(=O)(=O)Nc1cc(C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895403 KI Annotated Mild CN(c1ccsc1C(=O)O)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587895479 KI Annotated Mild Nc1ncc(I)c2scc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 ZINC000587895499 KI Annotated Mild COc1cc(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC ZINC000587895516 KI Annotated Mild O=Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2n1S(=O)(=O)c1ccccc1 ZINC000587895525 KI Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(I)nc1I ZINC000587895540 KI Annotated Mild Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(NS(=O)(=O)c2cccc(N)c2)c1 ZINC000587895552 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2occ(I)c(=O)c2c1 ZINC000587895580 KI Annotated Mild CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895611 KI Annotated Mild CC(C)Oc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1I ZINC000587895629 KI Annotated Mild CCOC(=O)c1cc(I)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587895655 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000587895764 KI Annotated Mild CCOC(=O)C(=Cc1sccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OCC ZINC000587895795 KI Annotated Mild COC(=O)c1cc(I)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895803 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(C(=O)O)cc1S(=O)(=O)Cl ZINC000587895819 KI Annotated Unstable COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(I)c1OC ZINC000587895841 KI Annotated Mild CCOC(=O)c1cc(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587895857 KI Annotated Mild O=Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc2n1S(=O)(=O)c1ccccc1 ZINC000587895883 KI Annotated Mild Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(I)cc1C(=O)O ZINC000587895940 KI Annotated Mild COC(=O)c1ccc(NS(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)cc1 ZINC000587895974 KI Annotated Mild COc1c(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O ZINC000587895982 KI Annotated Mild Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587895996 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Nc2ccsc2C(=O)O)cc1 ZINC000587896009 KI Annotated Mild NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587896029 KI Annotated Reactive COc1cc(S(=O)(=O)Nc2ccc3c[nH]nc3c2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587896140 KI Annotated Mild CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(=O)(=O)Nc1ccc(N)cc1 ZINC000587896142 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S(=O)(=O)Cl)sc1Br ZINC000587896209 KI Annotated Unstable COC(=O)c1cc(S(=O)(=O)Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl ZINC000587896227 KI Annotated Unstable Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000587896266 KI Annotated Mild CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C1 ZINC000587896268 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(S(=O)(=O)Cl)c1Br ZINC000587896304 KI Annotated Unstable COc1c(Cl)cc(S(=O)(=O)Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000587896324 KI Annotated Unstable CCOCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(=O)(=O)Cl ZINC000587896450 KI Annotated Unstable O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sc(S(=O)(=O)Cl)cc1Br ZINC000587896545 KI Annotated Unstable CCOCCCn1c(S)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1=O ZINC000587896567 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(S(=O)(=O)c2ccccc2)c2ncnc(Cl)c12 ZINC000587896668 KI Annotated Mild Cc1cc(N)ccc1S(=O)(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587896669 KI Annotated Mild CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1 ZINC000587896687 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nc(O)oc2c(Cl)c1S(=O)(=O)Cl ZINC000587896825 KI Annotated Unstable O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(S(=O)(=O)Cl)cc1C(=O)O ZINC000587896886 KI Annotated Unstable CN(c1ccc(O)cc1)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587896926 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sc(Br)cc1S(=O)(=O)Cl ZINC000587896988 KI Annotated Unstable CCOc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587897043 KI Annotated Mild COc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587897323 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)s1 ZINC000587897324 KI Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)s1 ZINC000587897326 KI Annotated Mild Cc1ccc(N)cc1S(=O)(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587897334 KI Annotated Mild Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(=O)(=O)NCc2ccccc2)c1 ZINC000587897371 KI Annotated Mild CN(C)c1ccc(C(=O)NCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cs2)cc1N ZINC000587897698 KI Annotated Mild O=C(O)Cc1sc(N/N=C/c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)nc1O ZINC000587897812 KI Annotated Mild CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)CC1 ZINC000587897845 KI Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(/C=C2\SC(=S)NC2=O)c1OC ZINC000587897987 KI Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(/C=C2/SC(=S)NC2=O)c1OC ZINC000587897988 KI Annotated Mild COc1ccc(Cn2c(O)nc3c(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)csc3c2=O)cc1 ZINC000587898614 KI Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(/C=C2/SC(=S)N(C)C2=O)c1O ZINC000587898936 KI Annotated Mild COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O ZINC000587899155 KI Annotated Mild COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O ZINC000587899156 KI Annotated Mild CCN1C(=O)/C(=C2/C(=O)Nc3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc32)SC1=S ZINC000587899160 KI Annotated Mild CCOc1cc(/C=C2\SC(=S)NC2=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O ZINC000587899189 KI Annotated Mild CCOc1cc(/C=C2/SC(=S)NC2=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O ZINC000587899190 KI Annotated Mild C=C(NNC(=O)/C(NC(=O)c1ccccc1)=C1/NNC(=O)c2ccccc21)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 ZINC000587904830 KI Annotated Reactive C=C(NNC(=O)/C(NC(=O)c1ccccc1)=C1\NNC(=O)c2ccccc21)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 ZINC000587904831 KI Annotated Reactive COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ncc(C#Cc2cc(Cl)ccc2OC)cc1OC ZINC000587909592 KI Annotated Mild COc1ccc(Cl)cc1C#Cc1nc(I)cc(I)c1O ZINC000587917187 KI Annotated Mild COc1ccc(Cl)cc1C#Cc1nc(I)cc(I)c1OC ZINC000587917239 KI Annotated Mild COc1ccc(Cl)cc1C#Cc1cc(OC)c(I)nc1I ZINC000587917927 KI Annotated Mild COc1ccc(Cl)cc1C#Cc1cc(O)c(I)nc1I ZINC000587918089 KI Annotated Mild CCCNS(=O)(=O)N=c1nc[nH]c(OCCOc2ncc(C#Cc3cc(Cl)ccc3OC)cn2)c1-c1ccc(Br)cc1 ZINC000587918367 KI Annotated Mild CCN(c1ccc(-c2csc([C@H]3CN(C(=O)OCc4ccccc4)CCO3)n2)cc1)S(C)(=O)=O ZINC000587923563 KI Annotated Anodyne CCN(c1ccc(-c2csc([C@@H]3CN(C(=O)OCc4ccccc4)CCO3)n2)cc1)S(C)(=O)=O ZINC000587923564 KI Annotated Anodyne COc1ccc(OC)c(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1OC ZINC000587924994 KI Annotated Anodyne COc1ccc(CCCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1OC ZINC000587925029 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2ccc(C(=O)OC)cc2O[C@@H]2CCOC2)c1O ZINC000587925085 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2ccc(C(=O)OC)cc2O[C@H]2CCOC2)c1O ZINC000587925086 KI Annotated Anodyne COc1ccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1OC ZINC000587925209 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1cc(O)cc(C(=O)O)c1)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587925514 KI Annotated Anodyne COc1cc(C)ccc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587925835 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cc(O)cc(C(=O)O)c1 ZINC000587926076 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2ccc(C(=O)OC)cc2O[C@@H]2CCOC2)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587926462 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2ccc(C(=O)OC)cc2O[C@H]2CCOC2)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587926464 KI Annotated Anodyne COc1ccc(CCCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(OC)c1 ZINC000587929673 KI Annotated Anodyne COc1ccc(/C=C/Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(OC)c1 ZINC000587931038 KI Annotated Anodyne COc1ccc(/C=C\Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(OC)c1 ZINC000587931040 KI Annotated Anodyne COc1ccc([C@@H](O)[C@@H](C)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000587934351 KI Annotated Anodyne COc1ccc([C@H](O)[C@@H](C)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000587934352 KI Annotated Anodyne COc1ccc([C@H](O)[C@H](C)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000587934353 KI Annotated Anodyne COc1ccc([C@@H](O)[C@H](C)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000587934354 KI Annotated Anodyne CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cccc(Br)c2[N+](=O)[O-])c1OCC ZINC000587935576 KI Annotated Bother COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2c(Br)cc(Br)c(Cl)c2C#N)c1OC ZINC000587935675 KI Annotated Mild CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OCC ZINC000587935961 KI Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cccc(Br)c2[N+](=O)[O-])c1OCC ZINC000587936415 KI Annotated Bother CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1OCC ZINC000587936874 KI Annotated Anodyne COc1ccc([C@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587936950 KI Annotated Anodyne COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587936959 KI Annotated Anodyne COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587936960 KI Annotated Anodyne COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587936964 KI Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 ZINC000587937012 KI Annotated Mild CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OCC ZINC000587937229 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2cc(C(=O)O)ncc2Br)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587938779 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1nn(-c2ncccn2)cc1Br ZINC000587939219 KI Annotated Anodyne COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2ccc(Br)cc2OCc2ccccc2)c1OC ZINC000587939354 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1c[nH]cc(Br)c1=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587939367 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2cc(C(=O)O)ncc2Br)c1O ZINC000587939799 KI Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cc(Br)cnc2Br)c1OCC ZINC000587939855 KI Annotated Anodyne CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc(OCC)c(C(=O)O)cc2Cl)c1OCC ZINC000587940138 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1nn(-c2ncccn2)cc1Br)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587940291 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c[nH]cc(Br)c1=O ZINC000587940619 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2cnc(C)c(Br)n2)c1O ZINC000587940695 KI Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cc3cnccc3c(Br)n2)c1OCC ZINC000587940765 KI Annotated Anodyne CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cc3cnccc3c(Br)n2)c1OCC ZINC000587940779 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2nn(-c3ncccn3)cc2Br)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587941061 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1ccnc(CCl)n1)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587941395 KI Annotated Reactive O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000587941634 KI Annotated Mild CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc(Br)cnc2Br)c1OCC ZINC000587941731 KI Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cc(OCC)c(C(=O)O)cc2Cl)c1OCC ZINC000587941737 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1ccnc(CCl)n1 ZINC000587941946 KI Annotated Reactive COc1ccc(-c2cc(O)n(-c3nn(-c4ncccn4)cc3Br)c2O)cc1Br ZINC000587941950 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2nn(-c3ncccn3)cc2Br)c1O ZINC000587942163 KI Annotated Anodyne CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc3cnccc3c(Br)n2)c1OCC ZINC000587942368 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2cnc(C)c(Br)n2)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587942496 KI Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)cc1 ZINC000587944191 KI Annotated Bother COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)cc1 ZINC000587944195 KI Annotated Bother COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)cc1 ZINC000587944196 KI Annotated Bother COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)cc1 ZINC000587944197 KI Annotated Bother CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587944988 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2nc(N3CCCCC3)ncc2F)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587945079 KI Annotated Anodyne CCOC(=O)c1cc(C)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1C ZINC000587945300 KI Annotated Anodyne CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OCC ZINC000587945406 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1O ZINC000587945735 KI Annotated Anodyne CCOc1cc(C=O)c(OCC)n1-c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N(C)C(=O)OC ZINC000587945758 KI Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2nc(N3CCCCC3)ncc2F)c1O ZINC000587945786 KI Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(C)ccc1C ZINC000587945821 KI Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(-c2ccc(N)cc2)c1O ZINC000587946154 KI Annotated Anodyne CCOc1ccc(OCC)n1-c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N(C)C(=O)OC ZINC000587946186 KI Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OCC ZINC000587946354 KI Annotated Anodyne COc1ccc2c(c1)C[C@@H](c1nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]1)CC2 ZINC000587946589 KI Annotated Anodyne COc1ccc2c(c1)C[C@H](c1nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]1)CC2 ZINC000587946592 KI Annotated Anodyne CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1OCC ZINC000587946800 KI Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(-c2ccco2)c1O ZINC000587946856 KI Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)cc1 ZINC000587946920 KI Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)cc1 ZINC000587946921 KI Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)cc1 ZINC000587946922 KI Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)cc1 ZINC000587946923 KI Annotated Anodyne CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)cc4[nH]1)(C3)C2 ZINC000587951009 KI Annotated Anodyne CO[C@H](C)COC1CCC(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CC1 ZINC000587952279 KI Annotated Anodyne CO[C@@H](C)COC1CCC(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CC1 ZINC000587952280 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 ZINC000587952781 KI Annotated Mild Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 ZINC000587952805 KI Annotated Mild Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1 ZINC000587952807 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1 ZINC000587952827 KI Annotated Bother Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 ZINC000587952847 KI Annotated Anodyne CC1=C(c2ccc3nc([C@@H](OC(=O)c4ccc(C)cc4)[C@H](OC(=O)c4ccc(C)cc4)C(=O)O)[nH]c3c2)NNC(=O)C1 ZINC000587952879 KI Annotated Anodyne COC(=O)c1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2c1 ZINC000587953148 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 ZINC000587953150 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1 ZINC000587953152 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc4c(cc3[nH]2)OCCO4)cc1 ZINC000587953167 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 ZINC000587953187 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc4c(cc3[nH]2)OCO4)cc1 ZINC000587953264 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 ZINC000587953455 KI Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2c1 ZINC000587953468 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(C(=O)O)c3[nH]2)cc1 ZINC000587953523 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 ZINC000587953553 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1 ZINC000587953560 KI Annotated Anodyne COC(=O)c1cc2[nH]c([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)nc2cc1OC ZINC000587953578 KI Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2c1 ZINC000587953583 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C(=O)O)cc3[nH]2)cc1 ZINC000587953623 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1 ZINC000587953710 KI Annotated Bother COC(=O)c1cccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c12 ZINC000587953726 KI Annotated Anodyne CCS(=O)(=O)c1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2c1 ZINC000587953746 KI Annotated Anodyne COc1cc(OC)c2[nH]c([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)nc2c1 ZINC000587953796 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1 ZINC000587953829 KI Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2c1 ZINC000587953835 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 ZINC000587953916 KI Annotated Anodyne COc1cc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2cc1OC ZINC000587953931 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 ZINC000587953934 KI Annotated Bother COC(=O)c1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2c1OC ZINC000587953974 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1 ZINC000587953990 KI Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(I)cnc3[nH]2)cc1 ZINC000587953997 KI Annotated Anodyne Cc1ccc(C)c(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587958406 KI Annotated Anodyne Cc1ccc(C(=O)/C=C/c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587965097 KI Annotated Mild Cc1ccc(C(=O)/C=C\c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000587965098 KI Annotated Mild Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)nc12 ZINC000587969317 KI Annotated Anodyne CC(C)(C)NC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000059029425 KI Annotated Anodyne C=CC(C)(C)c1ccc2c(c1)NC(=O)[C@@]1(C)[C@@H](CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@]13C)CC2=O ZINC000059060284 KI Annotated Mild C=C[C@](C)(OC(C)=O)[C@@H](C[C@H]1[C@](C)(OC(C)=O)C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]21COC(C)=O)OC(C)=O ZINC000059075815 KI Annotated Mild CS(=O)(=O)/N=C(\O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F ZINC000059150111 KI Annotated Mild Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C(C)C)n2Cc1cc([N+](=O)[O-])ccc1F ZINC000059150498 KI Annotated Mild Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F ZINC000059150499 KI Annotated Mild O=c1[nH]cccc1-c1c(/C(O)=N/S(=O)(=O)C2CC2)n(Cc2cc([N+](=O)[O-])ccc2F)c2ccc(F)cc12 ZINC000059150692 KI Annotated Mild Cc1cc2c(-c3ccc[nH]c3=O)c(/C(O)=N/S(=O)(=O)C3CC3)n(Cc3cc([N+](=O)[O-])ccc3F)c2cc1F ZINC000059150885 KI Annotated Mild CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F ZINC000059151052 KI Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13CO3)C2(C)C ZINC000059171725 KI Annotated Mild C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)[C@@H]4O[C@]45[C@@H](CCC(=O)C5(C)C)[C@]3(C=O)CC[C@]12C ZINC000059205215 KI Annotated Anodyne C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H]2C([C@@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 ZINC000059227969 KI Annotated Mild COc1ccccc1C(=O)N1CCN(c2cc(Oc3ccc(C[C@@](C)(Oc4ccccc4)C(=O)O)cc3)nc(N)n2)CC1 ZINC000059257608 KI Annotated Anodyne CCOC(=O)c1c(C[S@@](=O)c2ccc(F)cc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12 ZINC000059422477 KI Annotated Clean CCOC(=O)c1c(C[S@](=O)c2ccc(F)cc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12 ZINC000059422478 KI Annotated Clean C=C(COC(=O)C/C(C)=C/[C@@H](O)[C@@H]1O[C@H]2CC/C(Cl)=C\C/C=C(/C)[C@@H](OC(C)=O)CC(=O)O[C@H]1C2)C(C)=O ZINC000059448580 KI Annotated Mild O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl ZINC000059514327 KI Annotated Anodyne COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@H]1c1cn(C)c2ccccc12 ZINC000059515145 KI Annotated Anodyne COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@@H]1c1cn(C)c2ccccc12 ZINC000059515146 KI Annotated Anodyne COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@H]1c1cn(C)c2ccccc12 ZINC000059515147 KI Annotated Anodyne COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@@H]1c1cn(C)c2ccccc12 ZINC000059515148 KI Annotated Anodyne COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(C)c(Cl)cc3OC)c3ccccc3c2=O)cc1Cl ZINC000059523537 KI Annotated Anodyne COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2c1=O ZINC000059525452 KI Annotated Anodyne COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1=O ZINC000059525455 KI Annotated Anodyne COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O ZINC000059525459 KI Annotated Anodyne CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000059634432 KI Annotated Anodyne COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1 ZINC000059671390 KI Annotated Anodyne CC[C@@H](C)C(=O)c1c(O)c(Cc2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)c(O)c(C)c1OC ZINC000059727583 KI Annotated Clean in-vitro biogenic CC[C@H](C)C(=O)c1c(O)c(Cc2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)c(O)c(C)c1OC ZINC000059727586 KI Annotated Clean CCC[C@H](C)[C@@H](C(=O)Nc1c(C)cccc1C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1CCC(=O)O ZINC000059790771 KI Annotated Anodyne CCC[C@@H](C)[C@H](C(=O)Nc1c(C)cccc1C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1CCC(=O)O ZINC000059790773 KI Annotated Anodyne CCC[C@H](C)[C@H](C(=O)Nc1c(C)cccc1C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1CCC(=O)O ZINC000059790776 KI Annotated Anodyne CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])NC(=O)N1CCCC(=O)O ZINC000059796514 KI Annotated Bother CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])NC(=O)N1CCCC(=O)O ZINC000059796515 KI Annotated Bother COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000059998860 KI Annotated Mild CC(C)(C)OC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32 ZINC000006002024 KI Annotated Anodyne CC(C)(C)OC(=O)[C@@H]1ON2O[C@H](O[C@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32 ZINC000006002028 KI Annotated Anodyne O=C(CCCCCCCCC(=O)N1C(=O)CC(=O)N(c2ccccc2)C1=S)N1C(=O)CC(=O)N(c2ccccc2)C1=S ZINC000006002677 KI Annotated Anodyne C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN([C@H](C)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003488 KI Annotated Mild C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003513 KI Annotated Mild C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CCC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003523 KI Annotated Mild C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003534 KI Annotated Mild CCC[C@H](O)[C@@H](CNc1cc(NC(C)=O)nc(NC(C)=O)n1)N(Cc1ccccc1)Cc1ccccc1 ZINC000006003876 KI Annotated Anodyne O=C1C[C@H]2[C@H](c3ccc(Br)cc3)[C@H]3C(=O)c4ccccc4NC(=O)[C@@H]3[C@@]2(O)c2ccccc2N1 ZINC000006004992 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NN[C@@]2(NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)c3ccccc32)cc1 ZINC000006009982 KI Annotated Mild Cc1nc2nc3c(ncn3COCCO)c(O)n2c1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000006018409 KI Annotated Anodyne C[C@@H]1CNC(c2ccc(CN3CCC(C4CCN(Cc5ccc(C6=N[C@H](C)CN6)cc5)CC4)CC3)cc2)=N1 ZINC000006019539 KI Annotated Anodyne C[C@H]1CNC(c2ccc(CN3CCC(C4CCN(Cc5ccc(C6=N[C@H](C)CN6)cc5)CC4)CC3)cc2)=N1 ZINC000006019542 KI Annotated Anodyne C[C@H]1CNC(c2ccc(CN3CCC(C4CCN(Cc5ccc(C6=N[C@@H](C)CN6)cc5)CC4)CC3)cc2)=N1 ZINC000006019548 KI Annotated Anodyne CC[N+](CC)(CC)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)c1cc(C)c(Cl)cc1S ZINC000006019869 KI Annotated Mild COC(=O)[C@]12CC[C@H]3CN(C(=O)OCc4ccccc4)[C@H]([C@H]31)[C@H](c1ccco1)N2S(=O)(=O)c1ccc(C)cc1 ZINC000006040584 KI Annotated Anodyne CCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H]([C@H](F)COP(=O)(OCc2ccccc2)OCc2ccccc2)O1 ZINC000006041334 KI Annotated Anodyne CCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H]([C@@H](F)COP(=O)(OCc2ccccc2)OCc2ccccc2)O1 ZINC000006041335 KI Annotated Anodyne COC(=O)C[C@H](c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O ZINC000006041350 KI Annotated Anodyne COC(=O)C[C@@H](c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O ZINC000006041351 KI Annotated Anodyne COC(=O)C[C@H](c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O ZINC000006041352 KI Annotated Anodyne COC(=O)C[C@@H](c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O ZINC000006041353 KI Annotated Anodyne COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)N=C[C@@H]1CCCN1C2=O ZINC000006041502 KI Annotated Anodyne COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)NC(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000006088731 KI Annotated Anodyne Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000006146529 KI Annotated Reactive Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006146530 KI Annotated Reactive Cc1cc(S(=O)(=O)N/C(=C(/C#N)C(=O)c2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c(S)cc1Cl ZINC000006261672 KI Annotated Reactive CCC[C@H](O)[C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)C/C=C\C[C@H](C)[C@H]1Cc2cc(OC)cc(O)c2C(=O)O1 ZINC000060003926 KI Annotated Anodyne CCC[C@H](O)[C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C/C=C\C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=O)O1 ZINC000060003953 KI Annotated Anodyne CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000060152425 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000060183280 KI Annotated Anodyne in-vitro CC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@](O)([C@]2(C)C[C@H](C)[C@@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]3O[C@](C)(O)[C@H](CC)[C@H](O)[C@@H]3C)O2)O1 ZINC000060183340 KI Annotated Anodyne CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)([C@@H](C)C(=O)O)[C@@H](C)C[C@H]1C)[C@H]1O[C@](C)([C@@]2(O)O[C@](CC)([C@@H](C)O)C[C@H]2C)C[C@H]1C ZINC000060183742 KI Annotated Anodyne in-vitro CC[C@@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)([C@@H](C)C(=O)O)[C@@H](C)C[C@H]1C)[C@H]1O[C@](C)([C@@]2(O)O[C@](CC)([C@@H](C)O)C[C@H]2C)C[C@H]1C ZINC000060183744 KI Annotated Anodyne in-vitro CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)([C@@H](C)C(=O)O)[C@@H](C)C[C@H]1C)[C@@H]1O[C@](C)([C@@]2(O)O[C@](CC)([C@@H](C)O)C[C@H]2C)C[C@H]1C ZINC000060183746 KI Annotated Anodyne in-vitro CC[C@@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)([C@@H](C)C(=O)O)[C@@H](C)C[C@H]1C)[C@@H]1O[C@](C)([C@@]2(O)O[C@](CC)([C@@H](C)O)C[C@H]2C)C[C@H]1C ZINC000060183748 KI Annotated Anodyne in-vitro CC(C)(C)NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 ZINC000060326059 KI Annotated Anodyne CC(C)COc1nc(C(F)(F)Cl)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000060327662 KI Annotated Anodyne CC(C)COc1nc(C(F)(F)Cl)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000060327663 KI Annotated Anodyne COc1ccc(OCCNC(=O)c2ccc3nc(C)c(N(C)Cc4ccc(NC(C)=O)cc4)n3c2)cc1 ZINC000061896205 KI Annotated Anodyne CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(CC)Cc1cccc(Br)c1 ZINC000061897843 KI Annotated Anodyne CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061898343 KI Annotated Clean COc1ccc(CC(=O)Nc2nc(OCCN3CCCC3=O)cnc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000061903018 KI Annotated Anodyne C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061908099 KI Annotated Anodyne C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061908100 KI Annotated Anodyne Cc1nc2ccc(C(=O)N3CCC(O)(Cc4ccccc4)CC3)cn2c1N(C)C(=O)CCc1ccccc1 ZINC000061908755 KI Annotated Anodyne CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061908823 KI Annotated Anodyne CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)N3CCOc2ccccc2)cc1 ZINC000061921149 KI Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(Cl)cc2)C1=O ZINC000061921191 KI Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccccc1)N[C@]21CCCN(Cc2ccc(Cl)cc2)C1=O ZINC000061921253 KI Annotated Anodyne COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCc3ccccn3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 ZINC000061921650 KI Annotated Anodyne COc1ccc(CN2C(=O)[C@H](CC(=O)NCCc3ccccn3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 ZINC000061921651 KI Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCC1=CCCCC1 ZINC000061921890 KI Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCC1=CCCCC1 ZINC000061921891 KI Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921944 KI Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921945 KI Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921947 KI Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921948 KI Annotated Anodyne CCCCN1C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921990 KI Annotated Anodyne CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921992 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000061922319 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000061922570 KI Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)C1 ZINC000061922971 KI Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)C1 ZINC000061922980 KI Annotated Anodyne CCCCCC(=O)N1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccc(OC)cc1 ZINC000061923004 KI Annotated Anodyne Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000061923038 KI Annotated Anodyne Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000061923053 KI Annotated Anodyne CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(OC)cc1 ZINC000061923088 KI Annotated Anodyne Cc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000061923103 KI Annotated Anodyne Cc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1 ZINC000061923115 KI Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000061923127 KI Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000061923130 KI Annotated Anodyne CCCCCC(=O)N1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(OC)cc1 ZINC000061923143 KI Annotated Anodyne Cc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000061923163 KI Annotated Anodyne Cc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1 ZINC000061923173 KI Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000061923277 KI Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000061923278 KI Annotated Anodyne COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 ZINC000061923658 KI Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1 ZINC000061923746 KI Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1 ZINC000061923749 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 ZINC000061923780 KI Annotated Anodyne COc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 ZINC000061923832 KI Annotated Anodyne CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1 ZINC000061923876 KI Annotated Anodyne Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000061923901 KI Annotated Anodyne Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000061923908 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2Cc2cccs2)cc1 ZINC000061923942 KI Annotated Anodyne C[C@@H](O)CC(=O)OC[C@]12CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@H](C1=CC(=O)O[C@@H]1O)O2 ZINC000061924486 KI Annotated Anodyne CCc1nc2ccc(C(=O)N3CCC(O)(Cc4ccccc4)CC3)cn2c1N(C)C(=O)Cc1ccccc1 ZINC000061926069 KI Annotated Anodyne CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061926200 KI Annotated Clean CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CCC(C)C)CCN(C)C ZINC000061926266 KI Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4cccc(F)c4)cc3[C@@H]2C[C@@H]1N(C)S(=O)(=O)c1ccccc1 ZINC000061942300 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000061944907 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NC(C)(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000061944909 KI Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C ZINC000061945037 KI Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C ZINC000061945047 KI Annotated Anodyne CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O ZINC000061945056 KI Annotated Anodyne CCOC(=O)C1=C(C2=CCCCC2)c2ccc(OC)cc2N(S(=O)(=O)C(F)(F)F)[C@H]1C(=O)OCC ZINC000061945321 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000061946960 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000061946961 KI Annotated Anodyne O=C(NC1CC1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O ZINC000061948753 KI Annotated Anodyne CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@@H]1c1ccc(Br)cc1F ZINC000061958805 KI Annotated Anodyne CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@H]1c1ccc(Br)cc1F ZINC000061958808 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C ZINC000061959407 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C ZINC000061959582 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C ZINC000061959590 KI Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cc(C(C)=O)cs3)cc1)N[C@@]2(Cc1ccccc1)C(=O)OC ZINC000061959601 KI Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C ZINC000061959621 KI Annotated Anodyne Cc1cc(C)cc(S(=O)(=O)Cc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1 ZINC000061959726 KI Annotated Anodyne COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000061959762 KI Annotated Anodyne C[C@H](O)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc2cc(O)cc(O)c2c(=O)o1 ZINC000618005984 KI Annotated Anodyne C[C@H](O)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc2cc(O)cc(O)c2c(=O)o1 ZINC000618005992 KI Annotated Anodyne C[C@H](O)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)Cc1cc2cc(O)cc(O)c2c(=O)o1 ZINC000618005994 KI Annotated Anodyne C[C@H](O)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)Cc1cc2cc(O)cc(O)c2c(=O)o1 ZINC000618005995 KI Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)C(C)(C)Oc2ccc3ccccc3c2)C1 ZINC000618008258 KI Annotated Reactive COc1ccc2cc([C@@H](C)C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)ccc2c1 ZINC000618008308 KI Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)Cc2ccccc2OCc2ccccc2)CC1 ZINC000618008321 KI Annotated Reactive C[C@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)c1cccc(C(=O)c2ccccc2)c1 ZINC000618008395 KI Annotated Reactive C[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)c1cccc(C(=O)c2ccccc2)c1 ZINC000618008396 KI Annotated Reactive C[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)c1ccc(C(=O)c2cccs2)cc1 ZINC000618008444 KI Annotated Reactive C[C@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)c1ccc(C(=O)c2cccs2)cc1 ZINC000618008447 KI Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)CC1 ZINC000618008470 KI Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)COc2ccc(Cl)c3ccccc23)CC1 ZINC000618008622 KI Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)C(C)(C)Oc2ccc3ccccc3c2)CC1 ZINC000618008798 KI Annotated Reactive C[C@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)c1ccc(C(=O)c2cccs2)cc1 ZINC000618008849 KI Annotated Reactive C[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)c1ccc(C(=O)c2cccs2)cc1 ZINC000618008850 KI Annotated Reactive C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 ZINC000618008873 KI Annotated Reactive C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 ZINC000618008874 KI Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccccc2COc2ccccc2)CC1 ZINC000618009010 KI Annotated Reactive CC(C)c1ccc(C(=O)CCCC(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)cc1 ZINC000618009072 KI Annotated Reactive CC(C)N1CCN(CCNC2CCN(c3cccc([C@@H]4NCCc5c4[nH]c4ccc(F)cc54)c3)CC2)CC1 ZINC000618009150 KI Annotated Anodyne CC(C)N1CCN(CCNC2CCN(c3cccc([C@H]4NCCc5c4[nH]c4ccc(F)cc54)c3)CC2)CC1 ZINC000618009153 KI Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(O)cc(-c3ccc(F)cc3F)c2)C1 ZINC000618009240 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(O)c(-c3ccc(F)cc3F)c2)C1 ZINC000618009294 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc(F)cc3F)ccc2O)C1 ZINC000618009378 KI Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3F)ccc2O)CC1 ZINC000618009451 KI Annotated Reactive CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)COC2)CC1 ZINC000618009486 KI Annotated Anodyne COC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1 ZINC000618011653 KI Annotated Anodyne CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(=O)N(C)C)ccc5[nH]4)c3)CC2)CC1 ZINC000618011771 KI Annotated Anodyne CON(C)C(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1 ZINC000618011783 KI Annotated Anodyne CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5)c4)CC3)COC2)CC1 ZINC000618011805 KI Annotated Mild C[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)c1cccc(C(=O)c2ccccc2)c1 ZINC000618012469 KI Annotated Reactive C[C@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)c1cccc(C(=O)c2ccccc2)c1 ZINC000618012470 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(Oc3ccc(O)cc3)cc2)C1 ZINC000618012519 KI Annotated Reactive Cc1nc2ccccc2c(=O)n1CCC(=O)NC[C@@H]1CC[C@@H](C)C[C@H](O)C[C@@H](c2ccccc2)C[C@@]1(C)O ZINC000618016772 KI Annotated Anodyne CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)c2cc(-c3cccs3)nn2C)CC1 ZINC000618016926 KI Annotated Anodyne NCCOc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1 ZINC000618017078 KI Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CN(C(=O)c2cc(F)c(O)c(Cl)c2)C[C@@H]1c1ccccc1 ZINC000618017153 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CN(C(=O)c2cc(F)c(O)c(Cl)c2)C[C@H]1c1ccccc1 ZINC000618017155 KI Annotated Reactive O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCO[C@]2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2=O)C1 ZINC000618017174 KI Annotated Anodyne O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCO[C@@]2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2=O)C1 ZINC000618017180 KI Annotated Anodyne CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)Cn2nc(C(F)(F)F)cc2C2CC2)CC1 ZINC000618017216 KI Annotated Anodyne CC(=O)N(CC1CCCCC1)C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C ZINC000618017273 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc(F)c(F)c3)ccc2O)C1 ZINC000618017537 KI Annotated Reactive CC(=O)N1CCN(Cc2cccnc2)C[C@H](C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)C1 ZINC000618017675 KI Annotated Anodyne CC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)C1 ZINC000618017684 KI Annotated Anodyne COc1ccc([C@H]2CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C[C@@H]2C(=O)NCCSSCCN(C)C)cc1 ZINC000618017708 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1ccccc1 ZINC000618017718 KI Annotated Reactive O=C(CN1CCC2(C/C=C/Cc3ccccc3OCCNC2=O)CC1)Nc1nc2ccc(F)cc2s1 ZINC000618017738 KI Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1cc(F)cc(F)c1 ZINC000618017749 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1ccc2nc[nH]c2c1 ZINC000618017758 KI Annotated Reactive CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)c2cc3cccnc3s2)CC1 ZINC000618017772 KI Annotated Anodyne Cc1ccccc1-n1nnc(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)c1C ZINC000618018064 KI Annotated Anodyne CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCCc2nc(-c3ccco3)no2)Cc2ccc(F)cc21 ZINC000618018161 KI Annotated Anodyne CCOc1ccccc1-n1nnc(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)c1C ZINC000618018201 KI Annotated Anodyne Cc1cc(C)n(Cc2ccc(C(=O)N3CCN(C(C)C)CCCN(S(C)(=O)=O)c4cc(Cl)ccc4C3)o2)n1 ZINC000618018322 KI Annotated Anodyne C[C@@H]1CC[C@@H](O)[C@@](O)(CNC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@H](c2ccccc2)C[C@@H](O)C1 ZINC000618018342 KI Annotated Anodyne CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)Cc2coc(-c3ccccc3)n2)CC1 ZINC000618018344 KI Annotated Anodyne COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 ZINC000621430423 KI Annotated Anodyne C=C1C[C@H](C)C[C@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@H](O)[C@H](O)C1)O2 ZINC000621430898 KI Annotated Mild C=C1C[C@H](C)C[C@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@H](O)[C@@H](O)C1)O2 ZINC000621430899 KI Annotated Mild C=C1C[C@H](C)C[C@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)C1)O2 ZINC000621430900 KI Annotated Mild C=C1C[C@H](C)C[C@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@H](O)C1)O2 ZINC000621430901 KI Annotated Mild COC(=O)[C@H]1[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]12COC(C)=O ZINC000621430917 KI Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2COC1=N2 ZINC000621430980 KI Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H]2COC1=N2 ZINC000621430981 KI Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2COC1=N2 ZINC000621430982 KI Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H]2COC1=N2 ZINC000621430983 KI Annotated Anodyne O=C(CC[C@@]1(CCOC(=O)Oc2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCCN1CCCC1=O ZINC000621431243 KI Annotated Reactive O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCn1cc([C@@]2(NC(=O)COc3ccc(Cl)cc3)CC[C@@H](NC(=O)COc3ccc(Cl)cc3)CC2)nn1 ZINC000621432724 KI Annotated Anodyne O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCn1cc([C@@]2(NC(=O)COc3ccc(Cl)cc3)CC[C@@H](NC(=O)COc3ccc(Cl)cc3)CC2)nn1 ZINC000621432725 KI Annotated Anodyne O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCn1cc([C@@]2(NC(=O)COc3ccc(Cl)cc3)CC[C@@H](NC(=O)COc3ccc(Cl)cc3)CC2)nn1 ZINC000621432726 KI Annotated Anodyne O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCn1cc([C@@]2(NC(=O)COc3ccc(Cl)cc3)CC[C@@H](NC(=O)COc3ccc(Cl)cc3)CC2)nn1 ZINC000621432727 KI Annotated Anodyne CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000621440079 KI Annotated Mild CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000621440080 KI Annotated Mild CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000621440081 KI Annotated Mild CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000621440082 KI Annotated Mild CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000621440087 KI Annotated Mild CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000621440088 KI Annotated Mild CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000621440089 KI Annotated Mild CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000621440090 KI Annotated Mild CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 ZINC000621442636 KI Annotated Anodyne CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c21 ZINC000621443141 KI Annotated Anodyne CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c21 ZINC000621443142 KI Annotated Anodyne C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc([C@@]2(NC(=O)COc3ccc(Cl)cc3)CC[C@@H](NC(=O)COc3ccc(Cl)cc3)CC2)nn1 ZINC000621443152 KI Annotated Anodyne C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(-c2cc(OCC(=O)N[C@@H]3CC[C@@H](NC(=O)COc4ccc(Cl)cc4)CC3)ccc2Cl)nn1 ZINC000621476164 KI Annotated Anodyne COC(=O)c1cc(NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc(C(=O)OC)c1 ZINC000621476491 KI Annotated Bother COC(=O)c1cc(NC(=O)c2ccc(N3C(=O)c4cccc5c(NOO)ccc(c45)C3=O)cc2)cc(C(=O)OC)c1 ZINC000621476512 KI Annotated Reactive COC(=O)[C@@H]1CC[C@@H](NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)CC1 ZINC000621476546 KI Annotated Bother COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)cc2)CC1 ZINC000621476547 KI Annotated Bother CC(=O)N(CC1CCCCC1)C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C ZINC000621477444 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccccc3F)ccc2O)C1 ZINC000621477464 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(F)(F)F ZINC000621477465 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(Cl)cn1 ZINC000621477516 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1NC(=O)OCc1ccccc1 ZINC000621477534 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1ccc2nc[nH]c2c1 ZINC000621477675 KI Annotated Reactive C#CCOc1ccc([C@@H]2C[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)CN(S(=O)(=O)C=C)C2)cc1 ZINC000621478183 KI Annotated Mild C#CCOc1ccc([C@H]2C[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)CN(S(=O)(=O)C=C)C2)cc1 ZINC000621478184 KI Annotated Mild C#CCOc1ccc([C@H]2C[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)CN(S(=O)(=O)C=C)C2)cc1 ZINC000621478185 KI Annotated Mild C#CCOc1ccc([C@@H]2C[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)CN(S(=O)(=O)C=C)C2)cc1 ZINC000621478186 KI Annotated Mild COC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=O)O[C@@H]4CCC[C@]5(C4)OOC4(O5)[C@H]5CC6C[C@H]4CC(C(=O)NCCCNC(=O)OCc4cc(=O)c(O)c[nH]4)(C6)C5)CC3)c(F)cc2c1=O ZINC000621478224 KI Annotated Reactive CCNC(=O)O[C@@H]1CCC[C@]2(C1)OOC1(O2)[C@H]2CC3C[C@H]1CC(C(=O)NCCCC(=O)NCCCN1[C@H](C(=O)O)CS[C@@H]1[C@H]1CSC(c4ccccc4O)=N1)(C3)C2 ZINC000621478328 KI Annotated Reactive CCNC(=O)O[C@@H]1CCC[C@]2(C1)OOC1(O2)[C@H]2CC3C[C@H]1CC(C(=O)NCCCC(=O)NCCCN1[C@H]([C@H]4CSC(c5ccccc5O)=N4)SC[C@H]1C(=O)O)(C3)C2 ZINC000621478329 KI Annotated Reactive C[N+](C)(C)CC(=O)N=C1C=CC(=C(O)NCCC(=O)N=C2C=CC(=C(O)NCc3ccc(Cl)cc3Cl)C=C2)C=C1 ZINC000621478501 KI Annotated Mild CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3cc(F)cc(F)c3)ccc2O)C1 ZINC000621485605 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3cccc(F)c3F)ccc2O)C1 ZINC000621485689 KI Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3cccc(F)c3)ccc2O)C1 ZINC000621485703 KI Annotated Reactive CCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(Br)cc1 ZINC000621485797 KI Annotated Anodyne COc1ccc([C@H]2CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C[C@@H]2NC(=O)CCSSCCN(C)C)cc1 ZINC000621485825 KI Annotated Reactive Cc1noc(C)c1-c1ccc([C@@H]2CN(C(=O)c3ccc4nn[nH]c4c3)C[C@H]2C(=O)NCCSSCCN(C)C)cc1 ZINC000621485880 KI Annotated Reactive CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@@](O)(C(C)(C)O)[C@H](O)C3)[C@]12C ZINC000064361411 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NCCC(C)(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000064361471 KI Annotated Mild O=C(NC[C@H](NC(=O)c1c(Cl)cc(CC[C@@H](O)c2cccc(O)c2)cc1Cl)C(=O)O)c1cccs1 ZINC000064373289 KI Annotated Anodyne CC(C)Cc1ccc([C@H](C)C(=O)OCN2C(=O)[C@H](CC(C)C)N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000064373322 KI Annotated Anodyne CCCCCCCCCCCCOc1cccc([C@@]2(O)NC(=O)c3c[n+](CC(=O)OCCCO)ccc32)c1 ZINC000064415817 KI Annotated Mild CCCCCCCCCCCCOc1cccc([C@]2(O)NC(=O)c3c[n+](CC(=O)OCCCO)ccc32)c1 ZINC000064415818 KI Annotated Mild CC(C)N(Cc1cn(Cc2c(Cl)cccc2Cl)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064415831 KI Annotated Anodyne CC(C)N(Cc1cn(Cc2c(Cl)cccc2Cl)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064415832 KI Annotated Anodyne CC(C)N(Cc1cn(Cc2ccc(Cl)cc2Cl)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064416771 KI Annotated Anodyne CC(C)N(Cc1cn(Cc2ccc(Cl)cc2Cl)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064416774 KI Annotated Anodyne CC(C)N(Cc1cn(Cc2ccc(C(C)(C)C)cc2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064416866 KI Annotated Anodyne CC(C)N(Cc1cn(Cc2ccc(C(C)(C)C)cc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064416867 KI Annotated Anodyne O[C@](CN(Cc1cn(Cc2c(Cl)cccc2Cl)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000064417010 KI Annotated Anodyne O[C@@](CN(Cc1cn(Cc2c(Cl)cccc2Cl)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000064417012 KI Annotated Anodyne N/C(=N\O)c1ccc(C2=C(S(=O)(=O)c3ccc(/C(N)=N/O)cc3)CC(c3ccccc3)(c3ccccc3)O2)cc1 ZINC000064437217 KI Annotated Mild Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000064447097 KI Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C ZINC000064447924 KI Annotated Anodyne CC(C)(C)c1ccc(Cn2cc(CN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 ZINC000064448372 KI Annotated Anodyne CC(C)(C)c1ccc(Cn2cc(CN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 ZINC000064448373 KI Annotated Anodyne CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2C)OC1(C)C ZINC000064453737 KI Annotated Anodyne CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C ZINC000064453962 KI Annotated Anodyne Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(Cc3nnc(S)n3Cc3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000064454238 KI Annotated Anodyne CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)[C@H]1OOC2(O1)C1CC3CC(C1)CC2C3)N1CCOCC1 ZINC000064454368 KI Annotated Reactive CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000064454584 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000064474572 KI Annotated Anodyne O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1 ZINC000064474578 KI Annotated Anodyne COc1ccc(CO[C@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@@H]5CC[C@@H]24)cc1 ZINC000064490883 KI Annotated Anodyne O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1cnc(O)cc1C(F)(F)F ZINC000641719650 KI Annotated Anodyne COc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1[C@@H](N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000064504119 KI Annotated Bother COCCCn1c(NC(=O)c2cccc(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21 ZINC000064512777 KI Annotated Anodyne COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)Cc4ccccc4)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064526478 KI Annotated Anodyne COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@H](N)Cc4ccc(F)cc4)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064526483 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CCC[C@H]([C@H](c4ccc(OC)cc4)N2C(C)=O)C32SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000064527166 KI Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)OC(C)(C)C)cc2)Cc2ccccc2)c1 ZINC000064527385 KI Annotated Anodyne Cc1cccc(-c2ccccc2)c1Nc1nc(NCc2ccc3c(ccn3S(C)(=O)=O)c2)[nH]c(=O)n1 ZINC000064527688 KI Annotated Anodyne COc1cc(C(=O)c2cnc(-c3ccc(N(C)C)cc3)n2S(=O)(=O)c2ccccc2)cc(OC)c1OC ZINC000064528259 KI Annotated Clean COc1cc(C(=O)c2cnc(-c3cc(OC)c(OC)c(OC)c3)n2S(=O)(=O)c2ccccc2)cc(OC)c1OC ZINC000064528281 KI Annotated Anodyne N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1NC(=O)CCC(=O)O ZINC000064528418 KI Annotated Mild COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@H](N)c4ccccc4)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064528428 KI Annotated Anodyne COc1ccc(-c2ncc(C(=O)c3cc(OC)c(OC)c(OC)c3)n2S(=O)(=O)c2ccccc2)cc1OC ZINC000064539315 KI Annotated Anodyne Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br ZINC000064540266 KI Annotated Mild COc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br ZINC000064541151 KI Annotated Mild COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)C23C(=O)c2ccccc2C3=O)cc1OC ZINC000064548885 KI Annotated Clean Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F ZINC000064549091 KI Annotated Mild COc1cc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C23C(=O)c2ccccc2C3=O)cc(OC)c1OC ZINC000064549704 KI Annotated Clean Cc1ccc(S(=O)(=O)N(N2CN(Cc3ccccc3)[C@H](CC(C)C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000064553522 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N(N2CN(Cc3ccccc3)[C@@H](CC(C)C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000064553524 KI Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NS(=O)(=O)CC/C=C/Cc2[nH]c3ccc(Cl)cc3c2CNC1=O ZINC000064559368 KI Annotated Anodyne COc1cc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)C23C(=O)c2ccccc2C3=O)cc(OC)c1OC ZINC000064559793 KI Annotated Clean COc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000064559836 KI Annotated Anodyne COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000064559837 KI Annotated Anodyne O=C1c2ccccc2C(=O)C12[C@@H](c1cccc(F)c1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000064560338 KI Annotated Clean COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573231 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573233 KI Annotated Bother COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064573944 KI Annotated Anodyne CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2nc[nH]c2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1 ZINC000064576371 KI Annotated Anodyne C=CC1=C(C)[C@@H](Cc2[nH]c(/C=C3\N=C(/C=C4\NC(=O)[C@@H](C)\C4=C\C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000064622128 KI Annotated Anodyne in-vitro C=CC1=C(C)[C@H](Cc2[nH]c(/C=C3\N=C(/C=C4\NC(=O)[C@@H](C)\C4=C\C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000064622129 KI Annotated Anodyne in-vitro C=CC1=C(C)[C@H](Cc2[nH]c(/C=C3\N=C(/C=C4\NC(=O)[C@H](C)\C4=C\C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000064622130 KI Annotated Anodyne in-vitro C=CC1=C(C)[C@@H](Cc2[nH]c(/C=C3\N=C(/C=C4\NC(=O)[C@H](C)\C4=C\C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000064622186 KI Annotated Anodyne in-vitro CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCNC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)o2)cc1 ZINC000064625051 KI Annotated Anodyne in-vitro CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O ZINC000064634143 KI Annotated Reactive in-vitro COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064637545 KI Annotated Anodyne CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 ZINC000064649443 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064652171 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064654212 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064672392 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000064675775 KI Annotated Anodyne O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCc1ccccn1 ZINC000064691491 KI Annotated Anodyne O=C(C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCc1ccccn1 ZINC000064691492 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064693582 KI Annotated Anodyne COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(-c4cnc(N5CCOCC5)nc4)cc23)cc(OC)c1 ZINC000064693670 KI Annotated Mild CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000064721571 KI Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000064721573 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064726139 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064734957 KI Annotated Anodyne Cc1ccc(S(=O)(=O)OC[C@@H]2CN3[C@@H](CC[C@@H](C)[C@H]3c3ccc(Br)cc3)C(=O)O2)cc1 ZINC000064734964 KI Annotated Mild CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000064755216 KI Annotated Anodyne CCOC(=O)c1ccc(N(C(=O)CSCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1 ZINC000006599826 KI Annotated Clean CCOC(=O)c1ccc(N(C(=O)CSCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1 ZINC000006599833 KI Annotated Clean CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O ZINC000006744505 KI Annotated Anodyne O=C(NCCc1cc(F)c(Br)c(F)c1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 ZINC000653663036 KI Annotated Anodyne Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000653664364 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O ZINC000653664893 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CC[C@@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O ZINC000653664894 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CCCC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653665221 KI Annotated Anodyne Cc1cc(S(=O)(=O)NCC2CC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653665222 KI Annotated Anodyne COc1cc(OCc2csc(N3CCCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000653666162 KI Annotated Anodyne Cc1cc(S(=O)(=O)NCc2ccncc2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653669544 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653670146 KI Annotated Anodyne CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4O)cc3)c(C)c2)CC1 ZINC000653671237 KI Annotated Anodyne O=C1NCCN1c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 ZINC000653671419 KI Annotated Anodyne O=S1(=O)CCCN1c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 ZINC000653671420 KI Annotated Anodyne NC(=O)[C@@H]1CCN(c2nc(N3[C@H]4CC[C@H]3CC(NC3CCC3)C4)c3c(-c4ccccc4)csc3n2)C1 ZINC000653671431 KI Annotated Anodyne NC(=O)[C@H]1CCN(c2nc(N3[C@H]4CC[C@H]3CC(NC3CCC3)C4)c3c(-c4ccccc4)csc3n2)C1 ZINC000653671432 KI Annotated Anodyne C[C@H]1OC(C)(N2CCN(c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4C(=O)c4ccncc4)cc3)CC2)O[C@@H]1C ZINC000653674046 KI Annotated Clean Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653675517 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653677654 KI Annotated Anodyne Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653677657 KI Annotated Anodyne COCC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CC[C@@H](C(N)=O)C2)nc2scc(-c3ccccc3OC)c12 ZINC000653678384 KI Annotated Anodyne CN1CC[C@@H](N(C)CC2CCN(c3nc(N4CCCC[C@H]4C(N)=O)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000653685033 KI Annotated Anodyne CN1CC[C@H](N(C)CC2CCN(c3nc(N4CCCC[C@H]4C(N)=O)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000653685035 KI Annotated Anodyne COc1cc(OCc2csc(NCCN3CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 ZINC000653685717 KI Annotated Anodyne O=C1C(c2ccc(O)cc2)=C(c2ccc(F)cc2)C(=O)N1CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000653692771 KI Annotated Anodyne Cc1ccc(OCCSc2nc(O)c(I)c(Cn3nnc4ccccc43)n2)cc1 ZINC000653692826 KI Annotated Anodyne O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1OCc1cn(CCC[Si]23OCCN(CCO2)CCO3)nn1 ZINC000653692845 KI Annotated Reactive COC(=O)CN[P@](=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1 ZINC000653692855 KI Annotated Anodyne COC(=O)CN[P@@](=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1 ZINC000653692856 KI Annotated Anodyne Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2 ZINC000653693459 KI Annotated Anodyne Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)C(C)(C)C)CC2)c(O)n1 ZINC000653693940 KI Annotated Anodyne O=C(/C=C/c1ccc(Cl)cc1)c1cccc(OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)c1 ZINC000653695806 KI Annotated Reactive O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)cc1 ZINC000653695813 KI Annotated Reactive Cc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000653695848 KI Annotated Mild C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000653700718 KI Annotated Mild C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000653700720 KI Annotated Mild COc1ccc2c(=O)c3c(O)cc4c(c3n(C)c2c1[C@@]1(O)C(=O)c2cc(C)cc3ccc(=O)n1c23)C=CC(C)(C)O4 ZINC000653702458 KI Annotated Bother COc1ccc2c(=O)c3c(O)cc4c(c3n(C)c2c1[C@]1(O)C(=O)c2cc(C)cc3ccc(=O)n1c23)C=CC(C)(C)O4 ZINC000653702459 KI Annotated Bother CC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000653705313 KI Annotated Reactive C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N)cc2)C1 ZINC000653707152 KI Annotated Mild CC1=C[C@]2(C)[C@H](O)CC[C@H](C)[C@@H]2[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C ZINC000653708006 KI Annotated Anodyne COc1ccc(Cc2nc(SCCOc3ccc([N+](=O)[O-])cc3)nc(O)c2I)cc1OC ZINC000653708697 KI Annotated Bother CC(C)CCOC(=O)CC[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=N)nc2O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)C ZINC000653709105 KI Annotated Anodyne CC(C)CCOC(=O)CC[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=N)nc2O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)C ZINC000653709106 KI Annotated Anodyne S=C(SCCN1CCCC1)N1CCN(C(=S)SSC(=S)N2CCN(C(=S)SCCN3CCCC3)CC2)CC1 ZINC000653715457 KI Annotated Reactive CCCCCCCCCCCCNCCCNC[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653716252 KI Annotated Mild CCCCCCCCCCCCNCCCNC[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653716253 KI Annotated Mild CC1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2cc(Br)cc(Br)c2O)C1 ZINC000653718463 KI Annotated Clean CC1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2cc(Br)cc(Br)c2O)C1 ZINC000653718464 KI Annotated Clean COc1c(NC(=O)C(=O)c2ccc(OCC[N+]3(C)CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000653719478 KI Annotated Bother NC(=O)c1ccc(NC(=O)[C@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)c(N)c(=O)n32)cc1 ZINC000653719942 KI Annotated Anodyne NC(=O)c1ccc(NC(=O)[C@@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)c(N)c(=O)n32)cc1 ZINC000653719948 KI Annotated Anodyne COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC ZINC000653721408 KI Annotated Anodyne Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(N)=O ZINC000653721415 KI Annotated Mild CCCOc1cc(OCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 ZINC000653722001 KI Annotated Anodyne O=C1/C(=N\Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(c2ccccc2)=NN1c1nc(C(F)(F)F)cs1 ZINC000653722035 KI Annotated Mild CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 ZINC000653722047 KI Annotated Anodyne COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N\OCC(=O)O)C[C@H]1C ZINC000653722397 KI Annotated Mild COc1ccc(N/C(CCNC2=CC(=O)c3ccccc3C2=O)=N/S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000653723520 KI Annotated Mild COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCCC2)C2CCCCC2)cc(OC)c1OC ZINC000653725379 KI Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000653730541 KI Annotated Anodyne CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)[C@@H](O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 ZINC000653730855 KI Annotated Anodyne CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)[C@H](O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 ZINC000653730856 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)C(C)=CCC[C@@H]2[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@]3(COC(=O)C3)O[C@@]12C ZINC000653730875 KI Annotated Anodyne COc1ccc(COC(=O)C2=C(CN3CCN(c4nc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1 ZINC000653735461 KI Annotated Bother COc1ccc(-c2csc(N3N=C(C(F)(F)F)/C(=N/Nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4)C3=O)n2)cc1 ZINC000653735577 KI Annotated Mild COCCSCCC(=O)N1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1 ZINC000653737426 KI Annotated Mild Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C ZINC000653737453 KI Annotated Anodyne COc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccc(OC)c(OC)c3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1 ZINC000653739117 KI Annotated Bother C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccccc34)O2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 ZINC000653739149 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(CCNC2=CC(=O)c3ccccc3C2=O)=Nc2ccc(F)c(F)c2)cc1 ZINC000653739182 KI Annotated Mild Cc1ccc(S(=O)(=O)NC(CCNC2=CC(=O)c3ccccc3C2=O)=Nc2cc(F)c(F)c(F)c2)cc1 ZINC000653739204 KI Annotated Mild CSN1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@@H]1N(OCc1ccccc1)C(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000653742659 KI Annotated Bother O=C1/C(=N\Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(c2ccccc2)=NN1c1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000653742707 KI Annotated Mild Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 ZINC000653743756 KI Annotated Anodyne COCCSCCC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000653744922 KI Annotated Mild CC1=NN(S(=O)(=O)c2ccccc2I)[C@H](c2cc(Br)ccc2O)C1 ZINC000653745709 KI Annotated Clean CC1=NN(S(=O)(=O)c2ccccc2I)[C@@H](c2cc(Br)ccc2O)C1 ZINC000653745711 KI Annotated Clean O=C1/C(=N\Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(c2ccccc2)=NN1c1nc(-c2nccs2)cs1 ZINC000653746408 KI Annotated Mild NC(=O)[C@@H]1CCCN(c2nc(N3[C@H]4CC[C@H]3CC(CO)C4)nc3scc(-c4ccccc4Cl)c23)C1 ZINC000653748022 KI Annotated Anodyne O[C@@](CN1CCC(c2nnc(-c3ccc(Cl)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000653749305 KI Annotated Anodyne O[C@](CN1CCC(c2nnc(-c3ccc(Cl)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000653749306 KI Annotated Anodyne O[C@@](CN1CCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000653749359 KI Annotated Anodyne O[C@](CN1CCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000653749363 KI Annotated Anodyne CNCC(=O)NCc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(Cl)ncc3C)cc2)cc1 ZINC000653750430 KI Annotated Anodyne CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000653751701 KI Annotated Anodyne Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653754912 KI Annotated Anodyne CNS(=O)(=O)c1cnc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1 ZINC000653754941 KI Annotated Anodyne CCC(=O)N1CCN(c2ccc(N=c3c(C(N)=O)c[nH]c4ccc(-c5ccc(N)nc5)cc34)cc2C(F)(F)F)CC1 ZINC000653755964 KI Annotated Anodyne COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3nc(C)no3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1 ZINC000653757186 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653757340 KI Annotated Anodyne CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4ccccc4)C(=O)c4ccc(O)cc4O)cc3)c(C)c2)CC1 ZINC000653758375 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653758402 KI Annotated Anodyne C=CCC(CC=C)(OC(=O)[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O)c1nc(C)c(C)nc1C ZINC000653758736 KI Annotated Mild Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)C4CC4)cnn23)c1 ZINC000653760019 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653760121 KI Annotated Anodyne CC(=O)N1CCOC[C@@H]1COc1cc(Cl)c(-c2noc(-c3cc(C)nc(NC(C)C)c3)n2)cc1F ZINC000653764459 KI Annotated Anodyne CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](O)C(=C1C)C2(C)C ZINC000653767966 KI Annotated Anodyne Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653773176 KI Annotated Anodyne Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653773211 KI Annotated Anodyne CCc1c(CNC(=O)c2ccc(O)cc2O)c(CC)c(CNC(=O)c2ccc(O)cc2O)c(CC)c1CNC(=O)c1ccc(O)cc1O ZINC000653774543 KI Annotated Anodyne O=C(O)CCNc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(-n2cc3ccccc3n2)n1 ZINC000653774614 KI Annotated Anodyne COc1ccccc1-c1csc2nc(N3CCC[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12 ZINC000653778083 KI Annotated Anodyne CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C(C)C ZINC000653778086 KI Annotated Mild CN1CCC[C@@H]1CCOCC1CCN(c2nc(N3CC[C@@H](C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1 ZINC000653778391 KI Annotated Anodyne CN1CCC[C@H]1CCOCC1CCN(c2nc(N3CC[C@@H](C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1 ZINC000653778392 KI Annotated Anodyne O=C1NC(=O)C(=Cc2ccc(N(CCO)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1 ZINC000653779460 KI Annotated Clean COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653781686 KI Annotated Mild COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653781693 KI Annotated Mild COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653781700 KI Annotated Mild COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653781704 KI Annotated Mild COc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c3ccccc32)cc1 ZINC000653783720 KI Annotated Mild COc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 ZINC000653783724 KI Annotated Mild COc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c3ccccc32)cc1 ZINC000653783726 KI Annotated Mild COc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 ZINC000653783728 KI Annotated Mild Cc1cc(=O)oc2c(-c3nn(-c4ccc(C(N)=S)cc4)cc3C=O)c(O)c(-c3nn(-c4ccc(C(N)=S)cc4)cc3C=O)cc12 ZINC000653784897 KI Annotated Anodyne C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000653786103 KI Annotated Mild C=C(C[N+]1(C)CCN(c2ccc(/C=C/C(=O)/C=C(O)/C=C/c3ccc(N4CC[N+](C)(CC(=C)C(=O)N(C)C)CC4)cc3)cc2)CC1)C(=O)N(C)C ZINC000653786711 KI Annotated Mild C=C(C[N+]1(C)CCN(c2ccc(/C=C/C(=O)/C=C(O)/C=C/c3ccc(N4CC[N+](C)(CC(=C)C(=O)OC)CC4)cc3)cc2)CC1)C(=O)OC ZINC000653787993 KI Annotated Mild O=C1CC[C@@H]2CCC[C@H]3CN4CCC[C@H](C[C@H]5CCCN6C[C@@H]7CCC[C@H]8CCC(=O)N([C@H]87)[C@H]56)[C@H]4N1[C@H]23 ZINC000653790113 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)nc(O)n2)C(F)(F)F)n1 ZINC000653790440 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(O)n2)C(F)(F)F)n1 ZINC000653790447 KI Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C(=O)O)cc1Br)=NO2 ZINC000653790513 KI Annotated Anodyne COc1ccc(Cn2cc(C(=O)NCCc3cc(Br)c(O)c(Br)c3)nn2)cc1Br ZINC000653790890 KI Annotated Anodyne O=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2ccc(O)c(Br)c2)nn1 ZINC000653790927 KI Annotated Anodyne Cn1c(=O)c(S(=O)(=O)c2ccc(OC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 ZINC000653791825 KI Annotated Anodyne Cn1c(=O)c(S(=O)(=O)c2ccc(OC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 ZINC000653791826 KI Annotated Anodyne Cn1c(=O)c(S(=O)(=O)c2ccc(OC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 ZINC000653791827 KI Annotated Anodyne Cn1c(=O)c(S(=O)(=O)c2ccc(OC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 ZINC000653791828 KI Annotated Anodyne CS(=O)(=O)c1ccc(-c2nc(SCCCNC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1 ZINC000653791909 KI Annotated Clean Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2C[C@H]3C[C@@H](CN(Cc4ccc(Br)cc4)C3)C2)cc1 ZINC000653793845 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CCN[C@H](C(=O)O)C4)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653793993 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CCN[C@@H](C(=O)O)C4)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653793994 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C[C@@H](C)C(NCC(=O)O)[C@H](C)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653795013 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C[C@H](C)[C@@H](NCC(=O)O)[C@H](C)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653795018 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C[C@H](C)C(NCC(=O)O)[C@@H](C)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653795019 KI Annotated Anodyne C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000653795314 KI Annotated Mild COc1cc2oc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc2cc1NC(=O)CI ZINC000653795740 KI Annotated Reactive Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cncc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)n2)C(F)(F)F)n1 ZINC000653795750 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cncc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)n2)C(F)(F)F)n1 ZINC000653795754 KI Annotated Anodyne CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1 ZINC000653795767 KI Annotated Anodyne COc1cc(C(=O)c2oc3c(OC)cccc3c2NC(=O)CI)cc(OC)c1OC ZINC000653795785 KI Annotated Reactive Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cnc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)cn2)C(F)(F)F)n1 ZINC000653795807 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cnc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)cn2)C(F)(F)F)n1 ZINC000653795809 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cnnc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)c2)C(F)(F)F)n1 ZINC000653795839 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cnnc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)c2)C(F)(F)F)n1 ZINC000653795840 KI Annotated Anodyne COc1cc2oc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c2cc1NC(=O)CI ZINC000653795858 KI Annotated Reactive COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1O ZINC000653797905 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC[C@H](C(=O)O)N4)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653798082 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC[C@@H](C(=O)O)N4)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653798083 KI Annotated Anodyne CC(=O)Oc1ccc(/C=C/C(=O)NCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O ZINC000653798222 KI Annotated Anodyne CC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O ZINC000653798255 KI Annotated Anodyne Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2C[C@H]3C[C@@H](CN(Cc4ccccc4Br)C3)C2)cc1 ZINC000653798258 KI Annotated Anodyne COc1cc(C(=O)c2cc3cc(NC(=O)CI)cc(OC)c3o2)cc(OC)c1OC ZINC000653798267 KI Annotated Reactive CC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O ZINC000653798271 KI Annotated Anodyne CS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1 ZINC000653799579 KI Annotated Clean CC(=O)Oc1ccc(/C=C/C(=O)NCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O ZINC000653799615 KI Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)O)N(C)C4)nc(N)n2)C(F)(F)F)n1 ZINC000653799641 KI Annotated Anodyne O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)c3ccccc23)CC1 ZINC000653799986 KI Annotated Bother CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](n4cccn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O ZINC000653799996 KI Annotated Anodyne C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2nnc(O)c3ccccc23)c1 ZINC000653802210 KI Annotated Anodyne CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3s2)CC1 ZINC000653805004 KI Annotated Anodyne CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3s2)CC1 ZINC000653805005 KI Annotated Anodyne N#C[C@H](OC(=S)Oc1ccccc1)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1 ZINC000653805024 KI Annotated Mild N#C[C@@H](OC(=S)Oc1ccccc1)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1 ZINC000653805025 KI Annotated Mild CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(Br)c3s2)CC1 ZINC000653807551 KI Annotated Anodyne CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(Br)c3s2)CC1 ZINC000653807552 KI Annotated Anodyne C[C@]1(COc2ccc(-n3cc(COc4ccc(OC(F)(F)F)cc4)nn3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653808102 KI Annotated Bother COc1cc([C@H]2C3=C(COC3=O)N(CCc3ccc([N+](=O)[O-])cc3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653821646 KI Annotated Bother COc1cc([C@@H]2C3=C(COC3=O)N(CCc3ccc([N+](=O)[O-])cc3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653821647 KI Annotated Bother COc1cc([C@H]2C3=C(COC3=O)N(CCc3ccc(F)cc3)c3cc4c(cc32)OCO4)cc(OC)c1O ZINC000653823252 KI Annotated Anodyne COc1cc([C@@H]2C3=C(COC3=O)N(CCc3ccc(F)cc3)c3cc4c(cc32)OCO4)cc(OC)c1O ZINC000653823253 KI Annotated Anodyne Cn1ncc2c1[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]2Cn1cnc2c(O)ncnc21 ZINC000653823787 KI Annotated Reactive CC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F ZINC000653831397 KI Annotated Anodyne C[C@@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1cc(Cl)ccc1OCC(F)(F)F ZINC000653833222 KI Annotated Anodyne NS(=O)(=O)c1ccc(Nc2nc(NN3C(=O)/C(=C/c4ccccc4)N=C3c3ccccc3)cs2)cc1 ZINC000653833225 KI Annotated Anodyne CCc1ccc(OCC(F)(F)F)c(OCCN[C@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1 ZINC000653833244 KI Annotated Anodyne CCc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1 ZINC000653833245 KI Annotated Anodyne C[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCc1ccccc1 ZINC000653833276 KI Annotated Anodyne C[C@@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCc1ccccc1 ZINC000653833277 KI Annotated Anodyne N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1 ZINC000653833316 KI Annotated Anodyne COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1 ZINC000653834571 KI Annotated Anodyne CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(Nc3csc(Nc4ccc(S(N)(=O)=O)cc4)n3)C2=O)cc1 ZINC000653834942 KI Annotated Clean CC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5C[C@H]1C(C)(C)O[C@]4(C/C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 ZINC000653835462 KI Annotated Mild CC(=O)n1cc(-c2c(C)n(S(=O)(=O)c3ccc(C)cc3)n(S(=O)(=O)c3ccc(C)cc3)c2=O)c2ccccc21 ZINC000653837676 KI Annotated Anodyne CCOC(=O)[C@@H]1CCN(c2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)C(=O)C1 ZINC000653837723 KI Annotated Anodyne CCOC(=O)[C@H]1CCN(c2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)C(=O)C1 ZINC000653837729 KI Annotated Anodyne C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]13C1=C4[C@](O)(C[C@@H]23)[C@H]2C[C@H]2[C@]4(C)[C@@H](O)[C@@]2(OCCCC)OC(=O)C(C)=C12 ZINC000653840684 KI Annotated Mild Cc1ccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)[n+]([O-])c1 ZINC000653843958 KI Annotated Anodyne CCOC(=O)[C@H](CCCNC(=N)N)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000653845063 KI Annotated Clean COC(=O)[C@H](Cc1cnc[nH]1)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 ZINC000653845147 KI Annotated Clean COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccc5)cccc4C34CC4)c12 ZINC000653845315 KI Annotated Anodyne COCCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2 ZINC000653845386 KI Annotated Anodyne C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccncc3)cc2)C1=O ZINC000653846339 KI Annotated Mild C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccncc3)cc2)C1=O ZINC000653846655 KI Annotated Mild O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCN4CCCC4)c3)cc1)CC2 ZINC000653847602 KI Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nn1)CC2 ZINC000653850829 KI Annotated Anodyne Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NCN4CC(F)(F)F)cc2)cn1 ZINC000653851534 KI Annotated Anodyne Cc1cc[n+]([O-])cc1CN1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O ZINC000653853296 KI Annotated Anodyne COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000653853342 KI Annotated Anodyne COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(I)c1 ZINC000653857555 KI Annotated Anodyne Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccccc1C(F)(F)F ZINC000653857921 KI Annotated Reactive CCC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1 ZINC000653858601 KI Annotated Anodyne CC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1 ZINC000653858639 KI Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(-c2cssc2=S)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000653861079 KI Annotated Clean CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cccc(OC(F)(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1 ZINC000653861135 KI Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCC(=O)OCCCCOC(=O)Cc1cc2ccc(N(CC)CC)cc2oc1=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000653861608 KI Annotated Mild N[C@@H](CO[P@](=O)(O)OC[C@H]1OCC=C[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O ZINC000653861796 KI Annotated Anodyne N[C@@H](CO[P@](=O)(O)OC[C@H]1OCC=C[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O ZINC000653862880 KI Annotated Anodyne CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2ccc(Cl)c(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1 ZINC000653864024 KI Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)COc1ccc(-c2cc(=S)ss2)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000653864051 KI Annotated Clean CC(=O)Nc1cccc(-c2cn(C[C@H](Cn3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)OC(C)=O)nn2)c1 ZINC000653866678 KI Annotated Clean CC(=O)Nc1cccc(-c2cn(C[C@@H](Cn3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)OC(C)=O)nn2)c1 ZINC000653866679 KI Annotated Clean CC(=O)O[C@@H](C(Br)=C(Br)Br)C(Br)Br ZINC000653873337 KI Annotated Reactive CCOC(=O)c1c(-c2ccco2)c(C#N)c(=O)n(/N=C(\C)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1N ZINC000653874618 KI Annotated Mild CCN(CC)c1ccc2cc(C(=O)OCCCCOC(=O)CCCC(=O)O[C@@H]3[C@H]4CC[C@H]5[C@@]67CO[C@@](O)([C@@H](O)[C@@H]6C(C)(C)CC[C@@H]7O)[C@]53C(=O)[C@@H]4C)c(=O)oc2c1 ZINC000653874654 KI Annotated Anodyne COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4cccc(Cl)c4)nc32)cc1OC ZINC000653878455 KI Annotated Anodyne CC(C)c1c(NC(=O)Nc2cnc(N3CCCS3(=O)=O)c(C(F)(F)F)c2)cnc2cc(Cl)nn12 ZINC000653878748 KI Annotated Anodyne O=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2cc(-c3ccccc3F)[nH]c2c1=O ZINC000653880681 KI Annotated Anodyne Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1cccc(C(F)(F)F)c1 ZINC000653882120 KI Annotated Reactive Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1 ZINC000653882135 KI Annotated Reactive O=C(c1cc(F)cc(C2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1 ZINC000653882303 KI Annotated Anodyne O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1 ZINC000653882878 KI Annotated Anodyne CCN(C(=O)COC)[C@H]1CN(C(=NC#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1 ZINC000653882902 KI Annotated Mild CCN(C(=O)COC)[C@@H]1CN(C(=NC#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1 ZINC000653882903 KI Annotated Mild NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccccc2Cl)cc1 ZINC000653887013 KI Annotated Reactive O=[N+]([O-])c1ccc(-c2cn([C@H](CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653888081 KI Annotated Bother O=[N+]([O-])c1ccc(-c2cn([C@@H](CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653888082 KI Annotated Bother O=C(c1cc(Cl)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1 ZINC000653888097 KI Annotated Anodyne O=C(c1cc(Br)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1 ZINC000653891190 KI Annotated Anodyne Cc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)c(C)c1 ZINC000653895786 KI Annotated Reactive CN(C(=O)NC(=O)c1ccc(F)c(F)c1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)s1 ZINC000653897413 KI Annotated Reactive Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4C3)ccc2Cl)nc2ccccc21 ZINC000653899318 KI Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCC(=O)OCCCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000653905167 KI Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000653907584 KI Annotated Mild COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(I)cc1 ZINC000653916361 KI Annotated Anodyne CCCCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC ZINC000653916365 KI Annotated Anodyne NS(=O)(=O)c1ccc(NC(=O)[C@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n32)cc1 ZINC000653918628 KI Annotated Anodyne CC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C/c1cn(C[C@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919261 KI Annotated Clean CC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919262 KI Annotated Clean CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cn(C[C@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919282 KI Annotated Clean CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919283 KI Annotated Clean Brc1ccccc1Nc1ncnc2c1nc1n2Cc2ccccc2N1CCN1CCOCC1 ZINC000066058772 KI Annotated Anodyne O=C1c2ccccc2C[C@]12[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000066058780 KI Annotated Bother CN1CCN(c2cc(Br)cc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000066058863 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@@H]2CCCN2C12C(=O)c1ccccc1C2=O ZINC000066066204 KI Annotated Clean CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@H]2CCCN2C12C(=O)c1ccccc1C2=O ZINC000066066205 KI Annotated Clean COc1cc2c(cc1OC)N(CCCCN(N)C(=O)c1cc(Br)cc(OC)c1OC)CCCC2 ZINC000066066510 KI Annotated Reactive CCCCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066074397 KI Annotated Mild CCCCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066074398 KI Annotated Mild CCCCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066074399 KI Annotated Mild CCCCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066074400 KI Annotated Mild CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1 ZINC000066075324 KI Annotated Mild Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@H](C)C(N)=O)cc2)c(C)c1 ZINC000066075425 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@@H](C)C(N)=O)cc2)c(C)c1 ZINC000066075428 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@H](C)C(N)=O)c2)c(C)c1 ZINC000066075685 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@@H](C)C(N)=O)c2)c(C)c1 ZINC000066075688 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000066076284 KI Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000066076287 KI Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000066076921 KI Annotated Anodyne C=C(C)[C@@H]1C[C@H](O)[C@H]2[C@]3(C)[C@@H](O)C=C([C@@](C)(O)CC/C=C(/C)C(=O)O)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O ZINC000066077297 KI Annotated Mild CCCCCCCc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O ZINC000066077409 KI Annotated Mild CCCCCCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O ZINC000066077411 KI Annotated Mild CN(C)CCN1CCN(C(=O)C(CN)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)CC1 ZINC000066077944 KI Annotated Anodyne CN(C)CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 ZINC000066078908 KI Annotated Anodyne CN(C)CCNCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 ZINC000066078913 KI Annotated Anodyne Cc1c2[nH]c(c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CC(=O)O)c1C)Cc1[nH]c(c(C)c1CC(=O)O)C2 ZINC000066079434 KI Annotated Anodyne CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000066097210 KI Annotated Anodyne Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)c(C)c1 ZINC000066097734 KI Annotated Anodyne NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCC(O)CC4)ncc3Cl)cc1-2 ZINC000066098165 KI Annotated Anodyne COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC=O)[C@@]21O ZINC000066099317 KI Annotated Anodyne Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(CCCc3ccc(F)cc3)sc2n1 ZINC000066099565 KI Annotated Anodyne c1cc(Nc2ccc(NC3=NCCN3O[C@@H]3CCCCO3)cc2)ccc1/N=C1\NCCN1O[C@@H]1CCCCO1 ZINC000066099629 KI Annotated Mild c1cc(Nc2ccc(NC3=NCCN3O[C@H]3CCCCO3)cc2)ccc1/N=C1\NCCN1O[C@@H]1CCCCO1 ZINC000066099634 KI Annotated Mild c1cc(Nc2ccc(NC3=NCCN3O[C@H]3CCCCO3)cc2)ccc1/N=C1\NCCN1O[C@H]1CCCCO1 ZINC000066099635 KI Annotated Mild COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@H](NC=O)[C@@]21O ZINC000066100223 KI Annotated Anodyne COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@H](NS(C)(=O)=O)[C@@]21O ZINC000066100227 KI Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000066101350 KI Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000066101352 KI Annotated Anodyne CO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C ZINC000066101366 KI Annotated Anodyne C/C(=N\NC(=O)c1sc(=S)n(-c2ccccc2)c1N)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000066101709 KI Annotated Reactive O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000066102158 KI Annotated Anodyne C[C@@H](c1ccc(F)cc1)c1nc2c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(N)nc2s1 ZINC000066102431 KI Annotated Anodyne C[C@H](c1ccc(F)cc1)c1nc2c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(N)nc2s1 ZINC000066102434 KI Annotated Anodyne O=C(NCc1ccc(Cl)cc1)[C@@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000066102479 KI Annotated Anodyne O=C(NCc1ccc(Cl)cc1)[C@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000066102481 KI Annotated Anodyne Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccc(Cl)cc3)sc2n1 ZINC000066102559 KI Annotated Anodyne COC(=O)c1cccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)c1 ZINC000066102741 KI Annotated Mild Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C#CCO[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c3ccccc32)cc1 ZINC000066102788 KI Annotated Mild CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000066104915 KI Annotated Anodyne Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C#CCO[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c3ccccc32)cc1 ZINC000066105131 KI Annotated Mild COc1ccc(/C=N\Nc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000066111757 KI Annotated Mild COc1ccc(/C=N\Nc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000066111758 KI Annotated Mild C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@@]5(C=C[C@H](NC(=O)c6ccccc6)[C@@]4(C)CO5)CC3=CC[C@]12C)N(C)C ZINC000066111798 KI Annotated Anodyne CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(/N=C(\C)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1N ZINC000066112099 KI Annotated Mild COCCOCO[C@@H]1/C=C\COC(=O)/C=C/[C@@H](OC)[C@@H]2C[C@@H](OC(=O)c3ccccc3)C(C)=C1C2(C)C ZINC000066112596 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000066112610 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C ZINC000066114016 KI Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C ZINC000066114177 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C ZINC000066122783 KI Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C ZINC000066122949 KI Annotated Anodyne O=C1c2cc(Br)ccc2O[C@@H](c2ccc3c(c2)OCO3)[C@H]1O/C(O)=N/S(=O)(=O)c1ccc(F)cc1 ZINC000066123351 KI Annotated Mild O=C1c2cc(Br)ccc2O[C@H](c2ccc3c(c2)OCO3)[C@H]1O/C(O)=N/S(=O)(=O)c1ccc(F)cc1 ZINC000066123352 KI Annotated Mild O=C1c2cc(Br)ccc2O[C@H](c2ccc3c(c2)OCO3)[C@@H]1O/C(O)=N/S(=O)(=O)c1ccc(F)cc1 ZINC000066123354 KI Annotated Mild COc1ccc(Cn2cc(CN3CCS(=O)(=O)N(Cc4ccc(-c5cccc(Cl)c5)cc4)[C@H](C)C3=O)nn2)cc1 ZINC000066123408 KI Annotated Anodyne COc1ccc(Cn2cc(CN3CCS(=O)(=O)N(Cc4ccc(-c5cccc(Cl)c5)cc4)[C@@H](C)C3=O)nn2)cc1 ZINC000066123411 KI Annotated Anodyne CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1 ZINC000066123663 KI Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCc2ccccc2)C3=C1 ZINC000066123796 KI Annotated Clean COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O ZINC000066123818 KI Annotated Anodyne CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 ZINC000066123897 KI Annotated Mild O=C1O[C@@H](CNC2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CN1c1ccc(N2CCSCC2)c(F)c1 ZINC000066123960 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000066124442 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C ZINC000066124517 KI Annotated Anodyne O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@@H]1Cc1ccc(F)cc1 ZINC000066124602 KI Annotated Anodyne CO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C ZINC000066128572 KI Annotated Anodyne CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000066128863 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000066128937 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCc2ccco2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000066128939 KI Annotated Anodyne COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]23)cc1 ZINC000066129228 KI Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]23)cc1 ZINC000066129230 KI Annotated Reactive CC(C)=CCC/C(C)=C/CNC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O ZINC000066129249 KI Annotated Anodyne CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O ZINC000066129251 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000066129415 KI Annotated Anodyne O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O ZINC000066129612 KI Annotated Anodyne C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000066129631 KI Annotated Mild CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000066129699 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C ZINC000066136278 KI Annotated Anodyne C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N1CCC[C@@H]1COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C ZINC000066136318 KI Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000066136586 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1 ZINC000066136608 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000066136614 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000066136615 KI Annotated Anodyne C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCCCC1 ZINC000066136680 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000066138183 KI Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000066138850 KI Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066138928 KI Annotated Anodyne COc1ccc(N(C(=O)CCl)[C@H](C(=O)NCn2nnc3ccccc32)c2cccs2)cc1Cl ZINC000066138973 KI Annotated Reactive COc1ccc(N(C(=O)CCl)[C@@H](C(=O)NCn2nnc3ccccc32)c2cccs2)cc1Cl ZINC000066138977 KI Annotated Reactive CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000066139704 KI Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O ZINC000066147761 KI Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1 ZINC000066147870 KI Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1 ZINC000066148093 KI Annotated Anodyne C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000066148163 KI Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000066148881 KI Annotated Anodyne CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000066148887 KI Annotated Mild CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C ZINC000066148907 KI Annotated Anodyne C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCOCC1 ZINC000066148979 KI Annotated Anodyne O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCCn1ccnc1 ZINC000066148983 KI Annotated Anodyne O=C(C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCCn1ccnc1 ZINC000066148985 KI Annotated Anodyne CC(C)(C)[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000066156378 KI Annotated Anodyne O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@@H]1Cc1ccc(F)cc1 ZINC000066156509 KI Annotated Anodyne C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000066156587 KI Annotated Mild CCCCS(=O)(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1 ZINC000066156677 KI Annotated Mild CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C ZINC000066156748 KI Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1 ZINC000066156820 KI Annotated Anodyne O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1 ZINC000066156971 KI Annotated Anodyne COc1ccc(CN(C[C@H](O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1OC ZINC000066157346 KI Annotated Anodyne COc1ccc(CN(C[C@@H](O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1OC ZINC000066157349 KI Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O ZINC000066165878 KI Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000066165881 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21 ZINC000066165932 KI Annotated Anodyne O=C(NC[C@@H]1CCCO1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O ZINC000066165991 KI Annotated Anodyne O=C(NC[C@H]1CCCO1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O ZINC000066165993 KI Annotated Anodyne CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000066166558 KI Annotated Anodyne C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1 ZINC000066166766 KI Annotated Anodyne C/C(CCC(=O)OC[C@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000066166962 KI Annotated Mild C#CCOCC#CC[C@@]1(C(=O)OC)C=C[C@@H](C)[C@@H](c2ccccc2Br)N1C(=O)C(F)(F)F ZINC000066167086 KI Annotated Mild C#CCOCC#CC[C@@]1(C(=O)OC)C=C[C@H](C)[C@@H](c2ccccc2Br)N1C(=O)C(F)(F)F ZINC000066167087 KI Annotated Mild C#CCOCC#CC[C@]1(C(=O)OC)C=C[C@@H](C)[C@@H](c2ccccc2Br)N1C(=O)C(F)(F)F ZINC000066167088 KI Annotated Mild C#CCOCC#CC[C@]1(C(=O)OC)C=C[C@H](C)[C@@H](c2ccccc2Br)N1C(=O)C(F)(F)F ZINC000066167089 KI Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O ZINC000066167093 KI Annotated Anodyne C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1 ZINC000066167111 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1 ZINC000066167227 KI Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O ZINC000066167339 KI Annotated Anodyne COc1ccc(-c2cnc3nc(N)nc(N4CCN(Cc5ccc(C(C)(C)C)cc5)CC4)c3n2)cc1OC ZINC000066251089 KI Annotated Anodyne COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(Br)cc3)c3cccc(F)c3)CC2)n1 ZINC000066251101 KI Annotated Anodyne COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(Br)cc3)c3cccc(F)c3)CC2)n1 ZINC000066251102 KI Annotated Anodyne COc1ccc(-c2cnc3nc(N)nc(N4CCN(Cc5c(Cl)cccc5Cl)CC4)c3n2)cc1OC ZINC000066251295 KI Annotated Anodyne COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000066251311 KI Annotated Anodyne COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000066251312 KI Annotated Anodyne COc1cc(CN2C(=O)[C@@H]3CS[C@]4(C(=O)N(C(=O)c5ccc(C)cc5)c5ccc(C)cc54)N3C2=O)cc(OC)c1OC ZINC000066251493 KI Annotated Anodyne O=C(/C=C/c1ccc(F)cc1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066251956 KI Annotated Anodyne CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000066251971 KI Annotated Anodyne CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000066251972 KI Annotated Anodyne CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000066251973 KI Annotated Anodyne CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000066251974 KI Annotated Anodyne Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1C#N ZINC000066252025 KI Annotated Mild COc1ccc(/C=C/C(=O)NCCOCCOC(=O)/C=C/C(=O)n2cc(C(=O)Nc3ccccc3)c3ccccc32)cc1OC ZINC000066252091 KI Annotated Anodyne O=C(CCNCCSSCCNCCC(=O)c1cccc(Br)n1)c1cccc(Br)n1 ZINC000066252137 KI Annotated Reactive COC(=O)[C@H](CCSSCC[C@@H](NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1 ZINC000066252293 KI Annotated Reactive COC(=O)[C@H](CCSSCC[C@H](NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1 ZINC000066252294 KI Annotated Reactive COC(=O)[C@@H](CCSSCC[C@@H](NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1 ZINC000066252295 KI Annotated Reactive Cc1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000066252387 KI Annotated Anodyne Cc1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000066252388 KI Annotated Anodyne O=C1[C@@H]2CS[C@]3(C(=O)N(C(=O)c4ccccc4)c4ccccc43)N2C(=O)N1Cc1ccc(Cl)cc1 ZINC000066252716 KI Annotated Anodyne NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(OC(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1 ZINC000066258296 KI Annotated Mild C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)OC ZINC000066258681 KI Annotated Mild O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259345 KI Annotated Anodyne O=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259346 KI Annotated Anodyne CCCCCCCCCCCCNC(=O)CO[C@H]1O[C@H](COC(C)=O)C=C(OC(C)=O)/C1=C\C(=O)OCC ZINC000066259607 KI Annotated Mild O=C(O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000066259735 KI Annotated Anodyne O=C(O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000066259736 KI Annotated Anodyne O=C(O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(F)cc3)c3ccc(Br)cc3)CC2)n1 ZINC000066259869 KI Annotated Anodyne O=C(O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3ccc(Br)cc3)CC2)n1 ZINC000066259870 KI Annotated Anodyne Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CC(=O)OC(C)(C)C)CC4)cc3)oc12 ZINC000066260064 KI Annotated Mild COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2ccccc2C3=O)cc1 ZINC000066260090 KI Annotated Bother O=C1c2ccccc2C[C@]12[C@@H](c1ccc(F)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000066260091 KI Annotated Bother COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3ccc(Br)cc3)CC2)n1 ZINC000066262439 KI Annotated Anodyne COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(F)cc3)c3ccc(Br)cc3)CC2)n1 ZINC000066262442 KI Annotated Anodyne O=C(/C=C/c1ccccc1F)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066263752 KI Annotated Anodyne O=C(/C=C/c1ccccc1F)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066263754 KI Annotated Anodyne O=C(/C=C/c1cccc(F)c1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066263756 KI Annotated Anodyne O=C(/C=C/c1cccc(F)c1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066263759 KI Annotated Anodyne CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)C2(NC(=O)C3CCCCC3)CC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000067887245 KI Annotated Mild C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(C[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(CCC(C)=O)=CC[C@H]14 ZINC000067910921 KI Annotated Mild COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)C[C@](C)(O)C4)C(=O)C[C@](C)(O)C3 ZINC000067911981 KI Annotated Anodyne COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@@H]7C[C@]78C6=CC(=O)c6[nH]cc(C)c68)cc54)[nH]c13)CCN2C(C)=O ZINC000067914747 KI Annotated Mild in-vitro [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1 ZINC000068149516 KI Annotated Anodyne COc1cc(OC)c(Cl)c(-c2ccc(C(=O)/N=c3\[nH]cc(CN(C)C)[nH]3)c3nccnc23)c1Cl ZINC000068152933 KI Annotated Anodyne CCC(=O)N[C@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)[C@@H]1C[C@H](C)C(Cl)Cl ZINC000068198499 KI Annotated Reactive Cc1nc2ccc(C(F)(F)F)cc2nc1/C=C/c1nc(N[C@@H]2CCS(=O)(=O)C2)cc(N2CCCC2)n1 ZINC000068199172 KI Annotated Anodyne CN1CCOCCN(C)S(=O)(=O)/N=C(\O)c2ccc3c(C4CCCCC4)c(n(C)c3c2)-c2ccccc2OCC1=O ZINC000068201377 KI Annotated Anodyne CC(C)(C)OC(=O)NCc1cccc(NC(=O)c2ccc(/C(O)=N/C(=N)NC(=O)OCc3ccccc3)[nH]2)c1 ZINC000068202731 KI Annotated Mild COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N ZINC000068203850 KI Annotated Anodyne in-vitro CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCOC)cc3)C2=O)n1 ZINC000068208703 KI Annotated Anodyne in-vivo Cc1cc(C(=O)N2CCCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000068247088 KI Annotated Anodyne Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)cc(C4CC4)n3)CC2)ccc1Cl ZINC000068247091 KI Annotated Anodyne CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1 ZINC000068247155 KI Annotated Anodyne O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nc(I)c2I)C1 ZINC000068247210 KI Annotated Anodyne COC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)CC1 ZINC000068248879 KI Annotated Anodyne Cc1cc(OCCOCCOCCP(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1 ZINC000068250617 KI Annotated Anodyne CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cn2)CC1 ZINC000068267333 KI Annotated Anodyne Cc1c(C(=O)c2ccc(Br)cc2)oc2cc3occ(/C=C4/C(=O)NC(=O)N=C4O)c(=O)c3cc12 ZINC000069062025 KI Annotated Clean COc1cc2c(-c3c4c(c(O)c5c(O)cc(O)cc35)C(=O)C[C@@](C)(O)C4)c3c(c(O)c2c(O)c1C)C(=O)C[C@@](C)(O)C3 ZINC000069482135 KI Annotated Anodyne in-vitro biogenic CC(C)(O)[C@@H]1Oc2cc(O)c3c(=O)c4ccc(O)c(O)c4oc3c2[C@H]1Oc1ccc2c(=O)c3c(O)cc(O)cc3oc2c1O ZINC000070450853 KI Annotated Clean in-vitro biogenic C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6C[C@@](C)(O)C(CCCCOC(C)=O)=C[C@H]65)[C@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O ZINC000070450858 KI Annotated Mild in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)[C@H](C)CC)CC(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000070454374 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000070454712 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1CC(=O)C(C)=C([C@@H](O)[C@@H]2OC(C)=O)C1(C)C ZINC000070454713 KI Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1C(=O)C(C)(C)C/C=C(/C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C(\C)[C@@H]1OC(C)=O ZINC000070455075 KI Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C(\C)[C@@H]1OC(C)=O ZINC000070455076 KI Annotated Anodyne in-vitro biogenic C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6C[C@@]7(C)C(=C[C@H]65)[C@H](C)CC[C@@H]7O)[C@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O ZINC000070455631 KI Annotated Mild in-vitro biogenic Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3cc(F)cc(F)c23)no1 ZINC000070461163 KI Annotated Anodyne Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3)c3cc(F)cc(F)c23)no1 ZINC000070461164 KI Annotated Anodyne CCOc1cc(/C=N\NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1C ZINC000070463047 KI Annotated Reactive CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000070622172 KI Annotated Anodyne CCCCCCC(=O)N(CCc1cccc(OC)c1)C[C@H](O)[C@@H](NC(=O)CN1C(=O)CSC1=S)c1ccccc1 ZINC000070718742 KI Annotated Clean CCCCCCC(=O)N(CCc1cccc(OC)c1)C[C@@H](O)[C@@H](NC(=O)CN1C(=O)CSC1=S)c1ccccc1 ZINC000070718744 KI Annotated Clean CN(C)c1cccc2c(S(=O)(=O)Oc3c(Br)cc(C[C@H](N)C(=O)O)cc3Br)cccc12 ZINC000070718992 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)Oc3c(Br)cc(C[C@@H](N)C(=O)O)cc3Br)cccc12 ZINC000070718997 KI Annotated Anodyne CCN(CCNC(=O)c1ccc2cc(I)ccc2c1)CCOc1cccnc1F ZINC000071280900 KI Annotated Anodyne CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O ZINC000071282318 KI Annotated Mild in-vitro C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CN1CCN(c2ccccn2)CC1 ZINC000071294422 KI Annotated Anodyne COc1ccc(CNC(=N)c2ccc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])o5)s4)CC3)cc2)cc1 ZINC000071295725 KI Annotated Bother CCN(CCNC(=O)c1cccc2nc3cc(I)ccc3nc12)CCOc1cccnc1F ZINC000071295783 KI Annotated Bother NCCC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)CCN)nn1 ZINC000071295991 KI Annotated Anodyne CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O ZINC000071296005 KI Annotated Mild in-vitro O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(S(=O)(=O)C5CC5)CC4)cc23)c1 ZINC000071296305 KI Annotated Bother C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1 ZINC000071296991 KI Annotated Anodyne Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccc(N5CCOCC5)nc4)c3)c3ccccc23)no1 ZINC000071297082 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc(NCCc4ccc(Cl)cc4)nc(N4CCCC4)c3c2)CC1 ZINC000071315988 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc(NCCc4ccc(Cl)cc4)nc(N4CCCC4)c3c2)CC1 ZINC000071315989 KI Annotated Anodyne Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3F)c3ccccc23)no1 ZINC000071316125 KI Annotated Anodyne OC[C@H]1O[C@@H](CNc2nc(NCCc3ccccc3)nc3[nH]cnc23)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000071316321 KI Annotated Anodyne Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(Br)c3)c3ccccc23)no1 ZINC000071316471 KI Annotated Anodyne COc1cc(C)c(S(=O)(=O)N[C@H](C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c2ccccc2)c(C)c1C ZINC000071316774 KI Annotated Anodyne Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3Br)c3ccccc23)no1 ZINC000071317464 KI Annotated Anodyne O=C(/C=C/c1cn(CCC(CO)CO)c2ccccc12)NCCCCC1CCN(C(=O)c2ccccc2)CC1 ZINC000071317711 KI Annotated Anodyne C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1 ZINC000071317772 KI Annotated Anodyne CC(C)CCCCCCCCCCCOCCCO[P@](=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O ZINC000071317864 KI Annotated Anodyne CCCN(CCCN1CCN(C)CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C ZINC000071317877 KI Annotated Anodyne COc1c(N2CC[C@@H]([C@H](C)NCC(F)(F)F)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 ZINC000071317930 KI Annotated Anodyne COc1c(N2CC[C@@H]([C@@H](C)NCC(F)(F)F)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 ZINC000071317931 KI Annotated Anodyne CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)CC(=O)CC(=O)NC[C@H](O)CC(=O)OC)OC ZINC000071317964 KI Annotated Mild CCOP(=O)(OCC)[C@@H]1[C@@H](C(=O)c2ccccc2O)[C@H](c2cc(OC)c(OC)c(OC)c2)ON1C ZINC000071318112 KI Annotated Anodyne COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)C(C)C)c(C)c1C ZINC000071318284 KI Annotated Anodyne C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1 ZINC000071318986 KI Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071319166 KI Annotated Anodyne OC[C@H]1O[C@@H](CNc2nc(NCCc3ccccc3)c3nc[nH]c3n2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000071319362 KI Annotated Anodyne O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@H](c2ccccc2)O1 ZINC000071331236 KI Annotated Reactive COCCc1sc(S(=O)(=O)/N=C(\O)Nc2cc(Br)cc(NCC(F)(F)F)n2)cc1C ZINC000071331313 KI Annotated Mild O=C(Nc1cccc(Br)c1)c1ccc(Br)c(S(=O)(=O)Nc2ccccn2)c1 ZINC000071332669 KI Annotated Anodyne Cc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OC3CCCC3)CC2)cc1 ZINC000071332938 KI Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@H]1[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)[C@@H]3O ZINC000071340432 KI Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3noc4ccccc34)CC2)cnn1-c1cccc(Cl)c1 ZINC000071340433 KI Annotated Anodyne O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@@H](c2ccccc2)O1 ZINC000071340991 KI Annotated Reactive CCN(CCNS(C)(=O)=O)c1cc(C)c2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1 ZINC000071341119 KI Annotated Bother CCOC(=O)c1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OC3CCCC3)CC2)cc1 ZINC000071341254 KI Annotated Anodyne CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C2CCCCC2)c1 ZINC000071341987 KI Annotated Anodyne C#CCOc1ccc(CONC(=O)c2[nH]c(Br)c(Br)c2Br)cc1OC ZINC000071342062 KI Annotated Mild O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCOP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl ZINC000071411254 KI Annotated Anodyne O=c1c(-c2ccc(F)cc2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccn1-c1ccccc1 ZINC000071416553 KI Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071416589 KI Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072101870 KI Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072101871 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072101988 KI Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072101989 KI Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072102660 KI Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072102661 KI Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072102802 KI Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072102803 KI Annotated Anodyne O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 ZINC000072103491 KI Annotated Anodyne O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 ZINC000072103492 KI Annotated Anodyne C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000072103960 KI Annotated Anodyne CCOC(=O)C1=CC[C@@H](c2cc3cc(OC)ccc3n2C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC ZINC000072104298 KI Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072104311 KI Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1 ZINC000072104526 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)S(=O)(=O)[C@H](C)[C@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000072104529 KI Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072104548 KI Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072104549 KI Annotated Anodyne O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccccc2Cl)cn1 ZINC000072104570 KI Annotated Anodyne COc1ccc([C@H]2N[C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000072104624 KI Annotated Anodyne COc1cc(N(CCCn2cnc3c(SC)ncnc32)CCCn2cnc3c(SC)ncnc32)cc(OC)c1OC ZINC000072104718 KI Annotated Clean CC(C)C[C@@H](CN1CCC[C@@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O ZINC000072104719 KI Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072105047 KI Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072105048 KI Annotated Anodyne O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(Cl)cc2)cn1 ZINC000072105380 KI Annotated Anodyne O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCn1c[n+](Cc2ccc(F)cc2F)cn1 ZINC000072105439 KI Annotated Anodyne Cc1cccc(C(=O)c2c(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3C)ccc3cc(C#N)ccc23)c1 ZINC000072105461 KI Annotated Mild O=C1c2ccc(cc2)C[n+]2ccn(c2)Cc2ccc(cc2)S(=O)(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc1cc2 ZINC000072105981 KI Annotated Anodyne CCCCCCCCCCCCCCOCCCO[P@](=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O ZINC000072106258 KI Annotated Mild CCOC(=O)c1c(COc2cc3c(C(=O)OCC)c(CN4CCOCC4)oc3cc2OC)oc2cc(OC)c(OS(=O)(=O)O)cc12 ZINC000072106446 KI Annotated Anodyne O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(F)cc2F)cn1 ZINC000072106629 KI Annotated Anodyne O=[N+]([O-])c1ccc2nc(N3CCN(c4ccccc4F)CC3)c(N3CCN(c4ccccc4F)CC3)nc2c1 ZINC000072107080 KI Annotated Bother C=C1[C@H](OCC(C)C)CC(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000072107425 KI Annotated Mild CCCC[C@H](OC(C)=O)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NC[C@@H](C)O[N+](=O)[O-])cc1OC ZINC000072107492 KI Annotated Anodyne CCCC[C@@H](OC(C)=O)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NC[C@@H](C)O[N+](=O)[O-])cc1OC ZINC000072107493 KI Annotated Anodyne CCCC[C@H](OC(C)=O)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NC[C@H](C)O[N+](=O)[O-])cc1OC ZINC000072107494 KI Annotated Anodyne CCCC[C@@H](OC(C)=O)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NC[C@H](C)O[N+](=O)[O-])cc1OC ZINC000072107495 KI Annotated Anodyne CCCCCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072108131 KI Annotated Anodyne CCCCCCC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072108132 KI Annotated Anodyne CC(=O)NCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072108532 KI Annotated Mild COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nc1)c(=O)n2Cc1c(F)cccc1F ZINC000072108649 KI Annotated Anodyne CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1 ZINC000072110050 KI Annotated Anodyne O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ncccn1 ZINC000072111496 KI Annotated Anodyne C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl ZINC000072112195 KI Annotated Reactive C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)/C(C)=C/C)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000072112296 KI Annotated Anodyne COc1cc(-c2c3n(c(=O)c4c2c2cc(OC)c(O)cc2n4C)COc2cc(O)c(OC)cc2-3)ccc1O ZINC000072112568 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000072113596 KI Annotated Anodyne in-vitro CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1 ZINC000072113976 KI Annotated Anodyne COc1ccc([C@@H]2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1 ZINC000072114014 KI Annotated Anodyne COc1ccc([C@H]2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1 ZINC000072114015 KI Annotated Anodyne CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000072114197 KI Annotated Anodyne O=C1OCC(c2ccc(F)cc2F)=C1c1ccc(OC[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000072114633 KI Annotated Anodyne O=C1OCC(c2ccc(F)cc2F)=C1c1ccc(OC[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000072114634 KI Annotated Anodyne O=C(c1ccccc1)c1cc2cc(I)cc(I)c2oc1=O ZINC000072114712 KI Annotated Anodyne COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(SC)c1)[C@H]1CN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)CCO1 ZINC000072114879 KI Annotated Anodyne COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@H](O)C2)C1 ZINC000072114921 KI Annotated Anodyne O=C1OCC(c2ccc(F)cc2)=C1c1ccc(OC[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000072114934 KI Annotated Anodyne O=C1OCC(c2ccc(F)cc2)=C1c1ccc(OC[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000072114935 KI Annotated Anodyne COCCCC[C@@](O)(c1cccc(F)c1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 ZINC000072114999 KI Annotated Anodyne COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C(C)C)c1)[C@H]1CN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)CCO1 ZINC000072115018 KI Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C)CC[C@H]3[C@@H]4C[C@H](N5CC[N+](C)(C)CC5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 ZINC000072115349 KI Annotated Bother COc1cc(C2=C(c3ccc(F)cc3)COC2=O)ccc1OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000072116252 KI Annotated Anodyne COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 ZINC000072116357 KI Annotated Anodyne COc1cc(/C(=C2\O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cccc(N)c2)cc(OC)c1OC ZINC000072116846 KI Annotated Anodyne COc1cc(/C(=C2\O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000072117026 KI Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000072118078 KI Annotated Anodyne Cc1cc(C)n(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(=O)c1C#N ZINC000072118119 KI Annotated Mild CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccoc1)C(C)(C)O3 ZINC000072118546 KI Annotated Anodyne CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(C[C@@H]1CNCCO1)C(=O)c1ccc(C)cc1 ZINC000072118842 KI Annotated Anodyne CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(C[C@@H]1CNCCO1)C(=O)c1ccc(C)cc1 ZINC000072118843 KI Annotated Anodyne CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(C[C@H]1CNCCO1)C(=O)c1ccc(C)cc1 ZINC000072118844 KI Annotated Anodyne CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(C[C@H]1CNCCO1)C(=O)c1ccc(C)cc1 ZINC000072118845 KI Annotated Anodyne Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(Br)o1)Nc1ccc([N+](=O)[O-])cc1-3 ZINC000072119648 KI Annotated Bother Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Br)o1)Nc1ccc([N+](=O)[O-])cc1-3 ZINC000072119649 KI Annotated Bother COc1ccc(/C(=C2\O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000072119756 KI Annotated Anodyne COc1cc(/C(=C2\O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000072119816 KI Annotated Bother Cc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000072119934 KI Annotated Anodyne Cc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000072119936 KI Annotated Anodyne Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3 ZINC000072120154 KI Annotated Bother Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3 ZINC000072120155 KI Annotated Bother CC(=O)N[C@@H](CCO[C@H](C)C/C=C/CC[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(O)c(CC[C@H](N)C(=O)O)c(=O)o1)C(=O)O ZINC000072120589 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072121214 KI Annotated Mild O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)S(=O)(=O)c2ccc(cc2)C[n+]2ccn(c2)Cc2ccc1cc2 ZINC000072121327 KI Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000072121345 KI Annotated Anodyne COc1ccc(/C(=C2/O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000072121376 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072121380 KI Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072121381 KI Annotated Anodyne C(=C/c1ccccc1)\CN1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000072121385 KI Annotated Anodyne C(=C/c1ccccc1)\CN1CCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000072121386 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000072121414 KI Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000072121477 KI Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC ZINC000072122016 KI Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC ZINC000072122017 KI Annotated Anodyne CCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1 ZINC000072122186 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](c1ccccc1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123619 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123642 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123655 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(OCC)c3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123664 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123686 KI Annotated Mild CCCCC[C@@H]1OC=C2[C@@H]3OC(C)(C)[C@@H](O)C[C@@]34O[C@H]4C(=O)[C@@]23[C@H]2O[C@H](CCCCC)[C@H](C4=C2[C@H]2OC(C)(C)[C@@H](O)C[C@@]25O[C@H]5C4=O)[C@@H]13 ZINC000072123725 KI Annotated Mild CCCCC[C@@H]1O[C@@H]2C3=C(C(=O)[C@@H]4O[C@@]45C[C@H](O)C(C)(C)O[C@H]35)[C@H]1[C@H]1[C@H](CCCCC)OC=C3[C@@H]4OC(C)(C)[C@@H](O)C[C@@]45O[C@H]5C(=O)[C@]321 ZINC000072123726 KI Annotated Mild CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072123743 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2CC(C)C)cc1 ZINC000072123756 KI Annotated Anodyne CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(I)cc43)s2)[C@H](c2ccccc2)NC(=O)N1 ZINC000072124587 KI Annotated Mild CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(I)cc43)s2)[C@@H](c2ccccc2)NC(=O)N1 ZINC000072124588 KI Annotated Mild CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(I)cc43)s2)[C@H](c2ccccc2)NC(=S)N1 ZINC000072125011 KI Annotated Mild CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(I)cc43)s2)[C@@H](c2ccccc2)NC(=S)N1 ZINC000072125012 KI Annotated Mild CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Br)cc43)s2)[C@H](c2ccccc2)NC(=S)N1 ZINC000072125815 KI Annotated Mild CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Br)cc43)s2)[C@@H](c2ccccc2)NC(=S)N1 ZINC000072125816 KI Annotated Mild CSc1nc(S)c2c(n1)N([C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000072126759 KI Annotated Mild CSc1nc(S)c2c(n1)N([C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000072126760 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072126808 KI Annotated Mild COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC ZINC000072127025 KI Annotated Anodyne O=C(c1cc(Br)cc(Br)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O ZINC000072127553 KI Annotated Anodyne O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCN1CCOCC1 ZINC000072127693 KI Annotated Anodyne C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000072127696 KI Annotated Anodyne CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072127990 KI Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O ZINC000072128004 KI Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072128640 KI Annotated Anodyne C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C ZINC000072128707 KI Annotated Anodyne O=C(O)CNc1nc(Cl)cn([C@@H](C(=O)Nc2ccccc2/C(O)=N/S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2)c1=O ZINC000072128711 KI Annotated Mild O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000072128765 KI Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072128790 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H](C)[C@H](O)C[C@@](C)(CC/C=C/C=C/Br)OC(=O)C[C@](O)(C2)O3)[C@H](OC)[C@@H]1OC ZINC000072129305 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)/C=C/C[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000072129310 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)/C=C/C[C@H](O)[C@@H]3C)[C@H](OC)[C@@H]1OC ZINC000072129314 KI Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H](C)[C@H](O)C[C@@](C)(CC/C=C/C=C\Br)OC(=O)C[C@](O)(C2)O3)[C@H](OC)[C@@H]1OC ZINC000072129315 KI Annotated Anodyne C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C ZINC000072129320 KI Annotated Anodyne CCCCCCC[C@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)c1nc(-c2cc(O)ccc2O)oc1C)C(C)(C)C(=O)N[C@H]1CCCCN(O)C1=O ZINC000072129863 KI Annotated Mild CCCCCCCCCC(=O)Oc1cc2c(c(OC(C)=O)c1OC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC2=O ZINC000072129924 KI Annotated Mild Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(N2CCOCC2)n1 ZINC000072131698 KI Annotated Anodyne O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(CCCN1CCOCC1)Cc1c(Cl)cncc1Cl ZINC000072131721 KI Annotated Anodyne CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCSS(C)(=O)=O)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 ZINC000072132616 KI Annotated Reactive CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C ZINC000072132872 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072132881 KI Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072132882 KI Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3 ZINC000072133440 KI Annotated Anodyne NC(=O)[C@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)N1C(=O)N[C@@H](CCCCN=C(N2CCCC2)N2CCCC2)C1=O ZINC000072134001 KI Annotated Mild CCc1ccc([C@H]2[C@@H]3C(=O)C[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000072134087 KI Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)C1=O ZINC000072134098 KI Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072134115 KI Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072134116 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccccc2)CN2CCC[C@@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CC1CCCCCC1 ZINC000072134129 KI Annotated Anodyne C[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000072134261 KI Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3 ZINC000072134798 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000072134876 KI Annotated Anodyne C[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000072134904 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2Cc2cccs2)cc1 ZINC000072134924 KI Annotated Anodyne COc1ccc([C@@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2Cc2cccs2)cc1 ZINC000072134926 KI Annotated Anodyne CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000072134945 KI Annotated Anodyne COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(Cl)cc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000072135026 KI Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N1CC3 ZINC000072135058 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C(=O)C1=O ZINC000072135812 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCCC1 ZINC000072135836 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072135873 KI Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072135874 KI Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000072135943 KI Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000072135944 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000072135980 KI Annotated Mild CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCC[C@@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000072136007 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000072136099 KI Annotated Anodyne COc1ccc([C@@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000072136101 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)Nc2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000072136178 KI Annotated Anodyne C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 ZINC000072136197 KI Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072136201 KI Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072136202 KI Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072136216 KI Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072136217 KI Annotated Anodyne C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O ZINC000072136389 KI Annotated Mild O=C(N[C@@H](c1ccc(-c2ccccc2)cc1)c1cnccn1)C1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000072136432 KI Annotated Anodyne O=C(N[C@H](c1ccc(-c2ccccc2)cc1)c1cnccn1)C1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000072136433 KI Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1 ZINC000072136442 KI Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072136477 KI Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccco2)C1=O ZINC000072136498 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000072136530 KI Annotated Anodyne COC(=O)[C@H](NC(=O)O[C@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1)C(C)C ZINC000072136716 KI Annotated Anodyne COC(=O)[C@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1)C(C)C ZINC000072136717 KI Annotated Anodyne COc1ccc(-n2nnnc2[C@@H](c2cccc(OC)c2OC)N2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000072136806 KI Annotated Anodyne COc1ccc(-n2nnnc2[C@H](c2cccc(OC)c2OC)N2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000072136807 KI Annotated Anodyne CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@@H]1c1ccc(Br)cc1 ZINC000072136875 KI Annotated Anodyne CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@H]1c1ccc(Br)cc1 ZINC000072136876 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000072136892 KI Annotated Anodyne Cc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C)cc4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)C2=O)cc1 ZINC000072137501 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1 ZINC000072137519 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1 ZINC000072137520 KI Annotated Anodyne COc1ccc(C#Cc2cccc(-c3nc(C(=O)N4CCN(C)CC4)cc4c3[C@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000072137553 KI Annotated Mild COc1ccc(C#Cc2cccc(-c3nc(C(=O)N4CCN(C)CC4)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000072137554 KI Annotated Mild C=C(C=O)[C@H](C)[C@@H]1CC[C@@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000072137584 KI Annotated Reactive COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000072137808 KI Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000072137809 KI Annotated Anodyne C(=C/c1ccccc1)\CN1CCN([C@@H](CCc2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000072137892 KI Annotated Anodyne C(=C/c1ccccc1)\CN1CCN([C@H](CCc2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000072137893 KI Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072138288 KI Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072138289 KI Annotated Anodyne COc1ccc(S(=O)(=O)N(C)[C@H]2C[C@H]3c4cc(Oc5ccccc5C)ccc4CCN3C(=O)[C@H]2[C@H](C)O)cc1 ZINC000072138328 KI Annotated Anodyne CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)N3CCOc2ccccc2)cc1 ZINC000072138428 KI Annotated Bother Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4)N(S(C)(=O)=O)[C@H]3C[C@H]2c2ccccc2)cc1 ZINC000072138447 KI Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072138470 KI Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072138471 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000072138522 KI Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000072138523 KI Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000072138539 KI Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000072138540 KI Annotated Anodyne C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)c1ccccc1 ZINC000072138547 KI Annotated Mild CCC/C=C/c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000072139383 KI Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000072139384 KI Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2C(F)(F)F)cc1 ZINC000072139410 KI Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2C(F)(F)F)cc1 ZINC000072139411 KI Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O ZINC000072139442 KI Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O ZINC000072139443 KI Annotated Anodyne COc1ccc(CN2C[C@H](COCc3ccccc3)Oc3cccc(N4CCCC4)c3S2(=O)=O)cc1 ZINC000072139468 KI Annotated Anodyne COc1ccc(CN2C[C@@H](COCc3ccccc3)Oc3cccc(N4CCCC4)c3S2(=O)=O)cc1 ZINC000072139469 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 ZINC000072139493 KI Annotated Anodyne COc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 ZINC000072139495 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccccc2)cc1 ZINC000072139524 KI Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)C1=O ZINC000072139525 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccccc2)CN2CCC[C@@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000072139526 KI Annotated Anodyne CCOC1=CC2=C(C(=O)C(Cl)=CC2=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@H]12 ZINC000072139664 KI Annotated Mild Cc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072139734 KI Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072139735 KI Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072139783 KI Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072139784 KI Annotated Anodyne CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(OC)cc1 ZINC000072139803 KI Annotated Anodyne CCCCCC(=O)N1C[C@@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(OC)cc1 ZINC000072139804 KI Annotated Anodyne COc1ccc2c(c1)C(=O)[C@H](OC(=O)NS(=O)(=O)c1ccc(F)cc1)[C@H](c1ccc(OC)c(Br)c1)O2 ZINC000072139905 KI Annotated Anodyne COc1ccc2c(c1)C(=O)[C@@H](OC(=O)NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1ccc(OC)c(Br)c1)O2 ZINC000072139906 KI Annotated Anodyne C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000072139949 KI Annotated Mild CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072140756 KI Annotated Anodyne CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072140757 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000072140844 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000072140845 KI Annotated Anodyne COc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000072140954 KI Annotated Anodyne COc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000072140956 KI Annotated Anodyne COc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000072140957 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(C5CCCCC5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2ccccc2F)cc1 ZINC000072141331 KI Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072141690 KI Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072141692 KI Annotated Anodyne Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(I)o1)Nc1ccccc1-3 ZINC000072142288 KI Annotated Anodyne Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(I)o1)Nc1ccccc1-3 ZINC000072142289 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000072142355 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072146505 KI Annotated Anodyne C[C@@H]1C[C@]2(OC[C@]3(C)O[C@@H]32)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000072147661 KI Annotated Anodyne O=C(N/C(=C\c1ccccc1OCCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)N1CCOCC1)C(=O)N1CCOCC1)c1ccccc1 ZINC000072150252 KI Annotated Anodyne CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O ZINC000072151425 KI Annotated Anodyne CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 ZINC000072152614 KI Annotated Anodyne CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1 ZINC000072152616 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072152654 KI Annotated Anodyne CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072154463 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]32[C@]2(C)[C@@H](OC(C)=O)C[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]12 ZINC000072157042 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072160860 KI Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1 ZINC000072162155 KI Annotated Anodyne C=C1Cc2c(Cl)cc3[nH]c4c5c3c2[C@]2(O)[C@H](C[C@H]12)C(C)(C)O[C@H]5[C@@H]1CC[C@@]2(O)[C@@]35O[C@@H]3[C@@H](O)[C@@H](C(=O)O)O[C@H]5CC[C@]2(C)[C@@]41C ZINC000072163343 KI Annotated Mild CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@@H]([C@]2(C)CC[C@@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1 ZINC000072163344 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CCC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171926 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CCC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171927 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OCCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172051 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(C)(=O)=O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072172108 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(C)(=O)=O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172113 KI Annotated Anodyne CNCCOc1ccc2cc(NC(=O)c3ccc(OC)c(-c4cccc(OC)c4)c3)c(=O)oc2c1OC ZINC000072172144 KI Annotated Anodyne CC(=O)OCc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)CN1C2=O ZINC000072172258 KI Annotated Anodyne CC(=O)OCc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)CN1C(=O)C2 ZINC000072173057 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000072173092 KI Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)N1[C@H](C(=O)N[C@@H](C)C(=O)O)C[C@]2(C/C=C(\C)CCC=C(C)C)c3ccccc3N[C@H]12 ZINC000072173237 KI Annotated Anodyne CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)C[C@](C)(O)[C@H](C)/C=C/CC[C@H](C)CNC(=O)/C=C/C=C/[C@@H]2C)O[C@@H]1C ZINC000072173271 KI Annotated Anodyne COc1ccnc(C[S@@](=O)c2nc3cc(N4CCCCC4)c(NC(=O)COCc4ccccc4)cc3[nH]2)c1OC ZINC000072173311 KI Annotated Anodyne COc1ccnc(C[S@](=O)c2nc3cc(N4CCCCC4)c(NC(=O)COCc4ccccc4)cc3[nH]2)c1OC ZINC000072173312 KI Annotated Anodyne CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)[C@@H](N)CC(C)C)[C@H]1Nc1ccccc12 ZINC000072173368 KI Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OS(C)(=O)=O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072173390 KI Annotated Anodyne CNC(=O)Oc1ccc2cc(NC(=O)c3ccc(OC)c(-c4cccc(OC)c4)c3)c(=O)oc2c1OC ZINC000072173392 KI Annotated Anodyne O=C(O)CCNc1sc2c(c1Cc1nnc(SCC(=O)N/N=C/c3ccccc3)n1NC(=O)c1ccccc1)CCCC2 ZINC000072173576 KI Annotated Reactive CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)NCC(=O)O)N(C(=O)[C@H](N)Cc3ccccc3)[C@H]1Nc1ccccc12 ZINC000072174367 KI Annotated Anodyne CC(=O)Nc1sc2c(c1Cc1nnc(SCC(=O)N/N=C/c3ccccc3)n1NC(=O)c1ccccc1)CCCC2 ZINC000072174372 KI Annotated Reactive O=C(O)CCNc1sc2c(c1Cc1nnc(SCC(=O)NNC(=O)c3ccccc3)n1NC(=O)c1ccc(Cl)cc1)CCCC2 ZINC000072174422 KI Annotated Reactive Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O ZINC000072174667 KI Annotated Anodyne COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Br)cccc21 ZINC000072174739 KI Annotated Anodyne N#CCSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1 ZINC000072174864 KI Annotated Mild COCCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1 ZINC000072175013 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000072175043 KI Annotated Mild C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)C[C@H](N2CCN(C)CC2)C(=O)O1 ZINC000072175195 KI Annotated Anodyne C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)C[C@@H](N2CCN(C)CC2)C(=O)O1 ZINC000072175196 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072175616 KI Annotated Mild O=c1n(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)cnn1Cc1ccccc1 ZINC000072176975 KI Annotated Clean CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000072177508 KI Annotated Anodyne CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000072177622 KI Annotated Anodyne CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000072177707 KI Annotated Anodyne CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000072177708 KI Annotated Anodyne C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O ZINC000072178016 KI Annotated Mild C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O ZINC000072178017 KI Annotated Mild C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O ZINC000072178235 KI Annotated Bother C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000072178585 KI Annotated Mild C=C1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000072179006 KI Annotated Mild C=C1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]2[C@H]1OC(C)=O ZINC000072179149 KI Annotated Mild O=C1CSc2ccccc2N1Cc1nn(CN2CCCCC2)c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000072179661 KI Annotated Mild Cc1cc(=O)oc2c3c(ccc12)[S@](=O)[C@H](C)[C@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000072180324 KI Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)[S@@](=O)[C@H](C)[C@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000072180325 KI Annotated Anodyne C[C@H](Oc1cc(-c2cnn(CC(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000072180401 KI Annotated Anodyne C[C@@H](Oc1cc(-c2cnn(CC(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000072180402 KI Annotated Anodyne Cc1cc(CCN2CCCC2)c(C)c2c1N(CCN1CCCCC1)C(=O)/C2=N\NC(=O)[C@@H](C)c1ccc(O)cc1 ZINC000072180608 KI Annotated Reactive Cc1cc(CCN2CCCC2)c(C)c2c1N(CCN1CCCCC1)C(=O)/C2=N\NC(=O)[C@H](C)c1ccc(O)cc1 ZINC000072180609 KI Annotated Reactive CSCC[C@H](NC(=O)c1ccc(NC(=O)CCc2csc(N)n2)cc1-c1ccccc1C)C(=O)O ZINC000072180668 KI Annotated Anodyne O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCCOP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl ZINC000072181784 KI Annotated Anodyne O[C@H](CNC([C@@H]1CCCNC1)[C@@H]1CCCNC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 ZINC000072181852 KI Annotated Anodyne O[C@@H](CNC([C@@H]1CCCNC1)[C@@H]1CCCNC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 ZINC000072181853 KI Annotated Anodyne O[C@H](CNC([C@H]1CCCNC1)[C@@H]1CCCNC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 ZINC000072181854 KI Annotated Anodyne O[C@@H](CNC([C@H]1CCCNC1)[C@@H]1CCCNC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 ZINC000072181855 KI Annotated Anodyne O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1 ZINC000072186059 KI Annotated Anodyne O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(N[C@@H](c2cnccn2)c2ccc(F)cc2F)CC1 ZINC000072186060 KI Annotated Anodyne COC(=O)c1cc([C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](COC(=O)c2cccnc2)OC(=O)c2cccnc2)oc1C ZINC000072266768 KI Annotated Anodyne in-man COC(=O)c1cc([C@@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H](COC(=O)c2cccnc2)OC(=O)c2cccnc2)oc1C ZINC000072266770 KI Annotated Anodyne in-man CCCC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@@H](CC)[C@@H](C)[C@H]3O[C@@]3(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)O[C@@H](C)C[C@H]1N(C)C ZINC000072266862 KI Annotated Mild in-man C/C=C/[C@H]1O[C@]2(C(=O)COC(=O)c3cccnc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C ZINC000072266877 KI Annotated Mild in-man COc1cccc([C@H]2O[C@H](CCn3nnc(CC(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC ZINC000072316227 KI Annotated Anodyne Cc1ccc2nc(C)c(-c3cc4nc(N5CCC[C@H]5CO)cc(N(C5CCOCC5)C5CC5)n4n3)nc2c1 ZINC000072316503 KI Annotated Anodyne COc1ccc(OCC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C#N)c1 ZINC000072317088 KI Annotated Anodyne CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000072317177 KI Annotated Mild N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3nn(COP(=O)(O)O)c4ncccc34)c2=O)c1 ZINC000072317537 KI Annotated Anodyne CO[C@H]1[C@H]2O[C@H]2[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C(Cl)(Cl)C[C@]4(O)C3=CC[C@H]2C1(C)C ZINC000072317840 KI Annotated Anodyne CO[C@H]1[C@H]2O[C@H]2[C@@]2(CO)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C(Cl)(Cl)C[C@]32O)C1(C)C ZINC000072317841 KI Annotated Anodyne COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC ZINC000072318097 KI Annotated Anodyne CCC/C=C\c1ccc(CN2[C@H](C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1 ZINC000073011871 KI Annotated Anodyne CCC/C=C\c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000073129216 KI Annotated Anodyne O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1 ZINC000073129967 KI Annotated Anodyne Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)no1 ZINC000073138218 KI Annotated Anodyne O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000073138634 KI Annotated Reactive O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Br)c12)C1CC1 ZINC000073138641 KI Annotated Anodyne COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(Cn3ccnc3)c21 ZINC000073139915 KI Annotated Anodyne O=C(NCc1ccncc1)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1 ZINC000073157782 KI Annotated Anodyne COC[C@H](C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073162332 KI Annotated Anodyne COC[C@@H](C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073162335 KI Annotated Anodyne COc1ccc([C@@H]2CC(c3cc(Cl)c(C)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000073163460 KI Annotated Clean COc1ccc([C@H]2CC(c3cc(Cl)c(C)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000073163461 KI Annotated Clean C[C@@H](CF)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073163682 KI Annotated Anodyne C[C@H](CF)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073163685 KI Annotated Anodyne O=C(O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)CN(C(CF)CF)CC3)c1 ZINC000073163689 KI Annotated Anodyne CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3nc[nH]c3C)CC2)c1 ZINC000073164535 KI Annotated Anodyne CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3c[nH]c(C)n3)CC2)c1 ZINC000073164538 KI Annotated Anodyne CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N3CCC3)cc2)N2CCN(Cc3cccnc3)CC2)c1 ZINC000073164545 KI Annotated Anodyne O=C1[C@H](N(CCN2CCCCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O ZINC000073165518 KI Annotated Anodyne COc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN([C@@H]3COCC[C@@]3(O)c3ccccc3)CC2)cc1 ZINC000073196979 KI Annotated Anodyne COC(=O)CCCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1 ZINC000073196995 KI Annotated Mild CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000073197141 KI Annotated Anodyne CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000073197142 KI Annotated Anodyne CN1CCN(CCCN2CCC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000073197985 KI Annotated Anodyne CN1CCN(CCCN2CCC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073197986 KI Annotated Anodyne COc1ccc2c(-n3c(=O)n(-c4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1 ZINC000073198164 KI Annotated Anodyne CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)([S@](C)=O)CCC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O ZINC000073198228 KI Annotated Anodyne CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)([S@@](C)=O)CCC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O ZINC000073198229 KI Annotated Anodyne COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1 ZINC000073198512 KI Annotated Mild COc1cc(N2CCN(C)CC2)c2ccc3ccc(N(C)S(C)(=O)=O)c(c3)[nH]c3nc(ncc3Cl)[nH]c1c2 ZINC000073198874 KI Annotated Bother CC[C@H]1[C@@H](NC(=O)CSc2nc3ccccc3c3nc(=O)c(-c4ccc(OC)cc4)nn23)[C@H]2CC[C@@H]1C2 ZINC000073199243 KI Annotated Bother CC[C@@H]1[C@@H](NC(=O)CSc2nc3ccccc3c3nc(=O)c(-c4ccc(OC)cc4)nn23)[C@H]2CC[C@@H]1C2 ZINC000073199245 KI Annotated Bother COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C(C)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1 ZINC000073199618 KI Annotated Anodyne CC(C)(C)c1cc(C(=O)N2CCC(=O)N(CC(N)=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1 ZINC000073199887 KI Annotated Anodyne CC(C)(C)c1cc(C(=O)N2CCC(=O)N(Cc3nnn[nH]3)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1 ZINC000073199895 KI Annotated Anodyne CS(=O)(=O)/N=C(\O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F ZINC000073219046 KI Annotated Mild COc1ccc([C@@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000073219826 KI Annotated Bother COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000073219829 KI Annotated Bother COc1ccc([C@@H]2[C@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000073219832 KI Annotated Bother COc1ccc([C@H]2[C@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000073219835 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073219848 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073219851 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073219855 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073219856 KI Annotated Bother CC(C)(C)S(=O)(=O)/N=C(\O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1 ZINC000073219960 KI Annotated Mild Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1 ZINC000073223481 KI Annotated Clean C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COS(=O)(=O)O ZINC000073223657 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000073223845 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000073223847 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000073223848 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000073223851 KI Annotated Anodyne COC[C@H](C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000073224328 KI Annotated Anodyne COC[C@@H](C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000073224329 KI Annotated Anodyne Cn1c(C[N+](C)(C)Cc2ccc(/C=C/C(=O)N3C[C@H](CO)c4c3cc(N)c3ccccc43)cc2)ccc1S(C)(=O)=O ZINC000073224390 KI Annotated Bother Cn1c(C[N+](C)(C)Cc2ccc(/C=C/C(=O)N3C[C@@H](CO)c4c3cc(N)c3ccccc43)cc2)ccc1S(C)(=O)=O ZINC000073224391 KI Annotated Bother CNC(=O)c1c(Nc2ccc(I)cc2Cl)sc2c1CC(C)(C)CNC2=O ZINC000073224405 KI Annotated Anodyne CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCCNC3)c2C1 ZINC000073224455 KI Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@]3(/C=C/[C@@H]3CC(C)=CCO3)OC)[C@@H](O)[C@@H](O)C1)O2 ZINC000073224734 KI Annotated Mild Nc1cc(Cn2c(/C(O)=N/S(=O)(=O)c3ccccc3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1 ZINC000073239707 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)[C@H](C)N)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000073240475 KI Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CN4CCOCC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000073240803 KI Annotated Mild COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073240857 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073240858 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073240860 KI Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073240863 KI Annotated Bother C[n+]1c(-c2ccc(/C=N/Nc3nnc(S)n3N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 ZINC000073257356 KI Annotated Mild COc1ccc(CN2C(=O)[C@H](Cc3cc(OC)c(OC)c(C)c3OC)NC(=O)/C2=C/c2cc(OC)c(OC)c(C)c2OC)cc1 ZINC000073257739 KI Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C\C=C\CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000073258466 KI Annotated Mild O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)O[C@@H](c1cc(Cl)cc[n+]1[O-])c1ccccc12 ZINC000073273507 KI Annotated Anodyne O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)O[C@H](c1cc(Cl)cc[n+]1[O-])c1ccccc12 ZINC000073273510 KI Annotated Anodyne CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000073275573 KI Annotated Anodyne CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000073275576 KI Annotated Anodyne CCOC(=O)C(C(=O)c1ccccc1C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000073280170 KI Annotated Unstable CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000073280472 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000073280474 KI Annotated Reactive Cc1cc(F)ccc1[C@H]1CN(C(=O)C(=O)NO)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000073281056 KI Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc(/N=N/c6ccccc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073294035 KI Annotated Clean CC[C@]12C=CCN3CC[C@]4(c5cc(/N=N/c6ccccc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073294037 KI Annotated Clean C/C(=N/NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(/C(C)=N\NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000073295613 KI Annotated Mild O=c1c2cc(Br)cc(Br)c2nc(CCCl)n1-c1ccc(O)c([N+](=O)[O-])c1 ZINC000073297267 KI Annotated Reactive COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000073297467 KI Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000073297470 KI Annotated Anodyne O=C(O)CN1C(=O)/C(=C/c2c(-c3ccc(Cl)cc3)nc3sc(C(F)(F)F)nn23)SC1=S ZINC000073297639 KI Annotated Clean C[C@@](O)(CS(=O)(=O)c1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 ZINC000073310599 KI Annotated Bother C[C@](O)(CS(=O)(=O)c1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 ZINC000073310603 KI Annotated Bother CO[C@@H]1[C@@H](OC)N(S(=O)(=O)c2ccc(Cl)cc2Cl)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000073310965 KI Annotated Anodyne CO/N=C(\C(=O)Nn1cn[n+](CC(=O)OC(C)(C)C)c1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000073315299 KI Annotated Mild C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(C[C@H]4NC(=O)[C@@H](C)/C4=C\C)c(C)c3CCC(=O)O)C(CC(=O)O)=C2C)NC1=O ZINC000073315652 KI Annotated Anodyne C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(C[C@H]4NC(=O)[C@H](C)/C4=C\C)c(C)c3CCC(=O)O)C(CC(=O)O)=C2C)NC1=O ZINC000073315654 KI Annotated Anodyne C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)[C@@H](C)/C4=C\C)c(C)c3CCC(=O)O)C(CC(=O)O)=C2C)NC1=O ZINC000073315655 KI Annotated Anodyne C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)[C@H](C)/C4=C\C)c(C)c3CCC(=O)O)C(CC(=O)O)=C2C)NC1=O ZINC000073315657 KI Annotated Anodyne CC(=O)O[C@@]12CC(C(F)(F)F)(C(F)(F)F)O[C@]1(OC(C)=O)CC(C(F)(F)F)(C(F)(F)F)O2 ZINC000073316578 KI Annotated Mild CC(=O)O[C@@]12CC(C(F)(F)F)(C(F)(F)F)O[C@@]1(OC(C)=O)CC(C(F)(F)F)(C(F)(F)F)O2 ZINC000073316581 KI Annotated Mild CC(=O)O[C@]12CC(C(F)(F)F)(C(F)(F)F)O[C@@]1(OC(C)=O)CC(C(F)(F)F)(C(F)(F)F)O2 ZINC000073316586 KI Annotated Mild CCOC(=O)[C@H](CCCNC(=O)OC(C)(C)C)N(Cc1ccc(OC)cc1OC)C(=O)CC(=O)CP(=O)(OCC)OCC ZINC000073331340 KI Annotated Anodyne CCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)co1 ZINC000073334286 KI Annotated Mild O=C1O[C@@H](OC/C(Br)=C(\Br)CO[C@@H]2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl ZINC000073336034 KI Annotated Anodyne COc1cc(/C=C2/C(=O)N[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2Cc2ccccc2)c(OC)c(C)c1OC ZINC000073352401 KI Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccccc1)N[C@]21CCCN(Cc2ccc(Br)cc2)C1=O ZINC000073353557 KI Annotated Anodyne C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000073372316 KI Annotated Mild C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000073372320 KI Annotated Mild Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)cccc34)cc2)n1 ZINC000073389908 KI Annotated Clean C[n+]1c(-c2ccc(/C=N\N3CCN(/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)CC3)cc2)cn2ccccc21 ZINC000073391215 KI Annotated Mild O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1 ZINC000073404088 KI Annotated Anodyne O=C(CSCC(=O)N/N=C\c1cc(Cl)cc(Cl)c1O)N/N=C\c1cc(Cl)cc(Cl)c1O ZINC000073405753 KI Annotated Reactive COc1c(O)cc(/C=C/c2cc(O)cc3c2[C@@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@H]2c2cccc(O)c2)cc1O ZINC000073407567 KI Annotated Anodyne O=C(Nc1ccc(S(=O)(=O)/N=c2\ncccn2C(=O)C(C(F)(F)F)C(F)(F)F)cc1)C(C(F)(F)F)C(F)(F)F ZINC000073407601 KI Annotated Mild CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073417440 KI Annotated Reactive CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073417442 KI Annotated Reactive COc1ccc(/C=C2/CSCC3=C2NC(=S)N[C@@H]3c2ccc(OC)c(OC)c2OC)c(OC)c1OC ZINC000073417891 KI Annotated Anodyne COc1ccc(/C=C2/CSCC3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2OC)c(OC)c1OC ZINC000073417892 KI Annotated Anodyne CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 ZINC000073431609 KI Annotated Mild CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 ZINC000073431612 KI Annotated Mild CCCCN1C(=O)C(=C/C=C\C=C/c2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O ZINC000078938363 KI Annotated Clean in-vitro CCCCN1C(=O)C(=C/C=C\C=C\c2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O ZINC000078938367 KI Annotated Clean in-vitro CCCCN1C(=O)C(=C/C=C/C=C\c2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O ZINC000078938370 KI Annotated Clean in-vitro CCCCN1C(=O)C(=C/C=C/C=C/c2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O ZINC000078938373 KI Annotated Clean in-vitro COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)[C@H](c3ccccc3)[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017933 KI Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)[C@H](c3ccccc3)[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017939 KI Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)[C@@H](c3ccccc3)[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017946 KI Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)[C@@H](c3ccccc3)[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017952 KI Annotated Mild CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@@H](c3ccccc3)C(C(=O)c3ccccc3)=C12 ZINC000008018786 KI Annotated Mild CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@@H](c3ccccc3)C(C(=O)c3ccccc3)=C12 ZINC000008018795 KI Annotated Mild CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@H](c3ccccc3)C(C(=O)c3ccccc3)=C12 ZINC000008018804 KI Annotated Mild CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@H](c3ccccc3)C(C(=O)c3ccccc3)=C12 ZINC000008018815 KI Annotated Mild CC[C@]1([C@H]2O[C@@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@@H]([C@]2(C)CC[C@@]3(C[C@@H](O)[C@@H](C)[C@@H]([C@H](C)[C@H](OC)[C@H](C)C(=O)O)O3)O2)O1 ZINC000008035442 KI Annotated Anodyne COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)cc1 ZINC000008035630 KI Annotated Mild C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)c1cn([C@H]2COC[C@H]2O)nn1 ZINC000008035647 KI Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1 ZINC000008035651 KI Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035694 KI Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c3cn([C@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1 ZINC000008035712 KI Annotated Mild CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\[C@@H](OC)[C@H](C)/C=C\CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035765 KI Annotated Mild CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21 ZINC000008035797 KI Annotated Mild CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21 ZINC000008035798 KI Annotated Mild O=C1[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1 ZINC000008035821 KI Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]23)cc1 ZINC000008035833 KI Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@H]12)OCc1ccccc1 ZINC000008035835 KI Annotated Reactive CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@]2(C)[C@H](OC(C)=O)C[C@@H]3C(C)(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]12 ZINC000008214812 KI Annotated Anodyne in-vitro CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@]2(C)[C@H](OC(C)=O)C[C@H]3C(C)(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]12 ZINC000008214813 KI Annotated Anodyne in-vitro CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@@]2(C)[C@@H]1[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]2OC(C)=O ZINC000008214814 KI Annotated Anodyne in-vitro CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@@]2(C)[C@@H]1[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]2OC(C)=O ZINC000008214815 KI Annotated Anodyne in-vitro C=C(C)[C@@]12O[C@@]3(CCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000008234252 KI Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000008234254 KI Annotated Mild in-vitro C[N+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 ZINC000008234274 KI Annotated Bother CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@]2(O)CC1=O)O[C@]1(C3)C[C@H](O)[C@H](C)[C@@H](C(C)C)O1 ZINC000008436962 KI Annotated Mild in-vitro CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C4\CO[C@H](C1=O)[C@@]42O)O[C@@]1(C=C[C@H](C)[C@@H](C(C)C)O1)C3 ZINC000008436965 KI Annotated Mild in-vitro CC(=O)O[C@@H]1[C@H](C)[C@@H](O)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C ZINC000008437817 KI Annotated Anodyne in-vitro CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1=Cc3c(c(C)nn3-c3ccccc3)C(=O)[C@@]12C ZINC000082052873 KI Annotated Anodyne CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1=Cc3c(c(C)nn3-c3ccccc3)C(=O)[C@]12C ZINC000082052874 KI Annotated Anodyne CCOC(=O)[C@@]1(C(F)(F)F)C(P(=O)(OCC)OCC)=C(N)Oc2c1c(C)nn2-c1ccc(F)cc1 ZINC000082053291 KI Annotated Anodyne CCOC(=O)[C@]1(C(F)(F)F)C(P(=O)(OCC)OCC)=C(N)Oc2c1c(C)nn2-c1ccc(F)cc1 ZINC000082053294 KI Annotated Anodyne CCOC(=O)[C@@]1(C(F)(F)F)Nc2cc(-c3ccc(OC)cc3)nn2C(N)=C1P(=O)(OCC)OCC ZINC000082053327 KI Annotated Anodyne CCOC(=O)[C@]1(C(F)(F)F)Nc2cc(-c3ccc(OC)cc3)nn2C(N)=C1P(=O)(OCC)OCC ZINC000082053330 KI Annotated Anodyne CN(C)CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000082069676 KI Annotated Anodyne CN(C)CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000082069677 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCc2ccc(C(N)=O)cc2)cs1 ZINC000082069831 KI Annotated Anodyne NCCOC(=O)c1ccc(CNC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000082069834 KI Annotated Anodyne CCCCNC(=O)[C@@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000082070711 KI Annotated Anodyne CCCCNC(=O)[C@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000082070712 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N2CCCCC2)cs1 ZINC000082070715 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N2CCCCC2)cs1 ZINC000082070716 KI Annotated Anodyne C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCCC1 ZINC000082070724 KI Annotated Anodyne C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCCC1 ZINC000082070725 KI Annotated Anodyne CCC#CCOC(=O)[C@@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000082070876 KI Annotated Mild CCC#CCOC(=O)[C@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000082070877 KI Annotated Mild CCCCOC(=O)COC(=O)[C@@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082070893 KI Annotated Anodyne CCCCOC(=O)COC(=O)[C@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082070894 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCC2=CCCCC2)cs1 ZINC000082071054 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCC2=CCCCC2)cs1 ZINC000082071055 KI Annotated Anodyne CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1 ZINC000082071201 KI Annotated Mild CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1 ZINC000082071202 KI Annotated Mild Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCCN2CCCC2)co1 ZINC000082071575 KI Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCCCN2CCCC2)co1 ZINC000082071578 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCN(C)C)cs1 ZINC000082071872 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCN(C)C)cs1 ZINC000082071874 KI Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCOCCN(C)C)co2)cc1 ZINC000082073319 KI Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCOCCN(C)C)co2)cc1 ZINC000082073323 KI Annotated Anodyne CN(CC(=O)NCc1ccccc1N)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082073793 KI Annotated Anodyne CCCCNC(=O)CN(C)C(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000082073938 KI Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N2CCCCC2)cs1 ZINC000082073943 KI Annotated Anodyne CN(CC(=O)NCCCN1CCCC1)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082073951 KI Annotated Anodyne CCC#CCOC(=O)CN(C)C(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000082074071 KI Annotated Mild CCCCOC(=O)COC(=O)CN(C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082074088 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)c2coc(-c3ccccc3C)n2)c1OC ZINC000082074241 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H](COCc2ccccc2)NC(=O)c2coc(-c3ccccc3C)n2)c1OC ZINC000082074244 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000082074680 KI Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000082074681 KI Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000082081981 KI Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000082081985 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(C)C ZINC000082082252 KI Annotated Bother CCCCN(CCCC)CCNC(=O)[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(C)C ZINC000082082253 KI Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCC1CCCCC1 ZINC000082084110 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCC1CCCCC1 ZINC000082084112 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCC1=CCCCC1 ZINC000082084165 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCC1=CCCCC1 ZINC000082084166 KI Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084477 KI Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084478 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085268 KI Annotated Bother CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085269 KI Annotated Bother CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000082085330 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000082085331 KI Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085374 KI Annotated Bother CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085375 KI Annotated Bother COc1cccc(CNC(=O)[C@@H](COCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)c1OC ZINC000082085918 KI Annotated Anodyne COc1cccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)c1OC ZINC000082085919 KI Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCC1=CCCCC1 ZINC000082089315 KI Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCC1=CCCCC1 ZINC000082089317 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 ZINC000082118140 KI Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 ZINC000082118141 KI Annotated Anodyne CCNc1nc(NCCCCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 ZINC000082118576 KI Annotated Bother COc1ccc(CCNc2nc(NCCCNC(=O)c3ccoc3)nc3cc(OC)c(OC)cc23)cc1 ZINC000082118661 KI Annotated Anodyne CCN(CC)CCCNc1nc(NCCCNC(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 ZINC000082118673 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2nccc3ccccc23)nc2cc(OC)c(OC)cc12 ZINC000082118684 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)c2nccc3ccccc23)nc2cc(OC)c(OC)cc12 ZINC000082118685 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2cc(Cl)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000082118690 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)c2cc(Cl)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000082118691 KI Annotated Anodyne COc1cc2nc(NCCCNC(=O)CCOc3ccc(F)cc3)nc(NCc3ccco3)c2cc1OC ZINC000082118722 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)CCCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 ZINC000082118755 KI Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3ccco3)c2cc1OC ZINC000082118780 KI Annotated Bother CCN(CC)CCCNc1nc(NCCCNC(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000082118798 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000082118799 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000082118800 KI Annotated Anodyne CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 ZINC000082119451 KI Annotated Anodyne COc1ccc(CCCC(=O)NCC(C)(C)CNc2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000082119503 KI Annotated Anodyne COc1ccc(CCCC(=O)NCC(C)(C)CNc2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000082119504 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc(OC(C)C)cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082119505 KI Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc(OC(C)C)cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000082119506 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000082119861 KI Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000082119862 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)CCCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 ZINC000082119865 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1 ZINC000082133018 KI Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N(C)CC(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000082134693 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082135359 KI Annotated Bother COc1ccc(CCN(C)c2ncc(C(=O)N3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000082135668 KI Annotated Bother CCNCCCCNCCCCNCCCCNCCCCNC/C=C(/CS)CNCCCCNCCCCNCCCCNCCCCNCC ZINC000082137907 KI Annotated Mild COCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1 ZINC000082137974 KI Annotated Anodyne COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1 ZINC000082137977 KI Annotated Anodyne C[C@@H](Cn1cc(CO[P@](C)(=O)OC(C(F)(F)F)C(F)(F)F)nn1)NC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F ZINC000082138022 KI Annotated Mild C[C@@H](Cn1cc(CO[P@@](C)(=O)OC(C(F)(F)F)C(F)(F)F)nn1)NC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F ZINC000082138023 KI Annotated Mild Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ncc1CN1CCC(N(C(=O)Nc2ccc(C(N)=O)nc2)c2cccc(F)c2)CC1 ZINC000082138104 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(F)cc1 ZINC000082139902 KI Annotated Anodyne COc1cc2ccn3c(c(-c4ccc(OC)c(OS(=O)(=O)O)c4)c4c5cc(OC)c(OS(=O)(=O)O)cc5oc(=O)c43)c2cc1OC ZINC000082140269 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc(F)cc1 ZINC000082140270 KI Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)OCCO[P@@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000082140665 KI Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)OCCO[P@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000082140668 KI Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)OCCO[P@@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000082140672 KI Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)OCCO[P@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000082140675 KI Annotated Anodyne CCOC(=O)Cn1cnc2c(I)c(I)c(I)c(I)c21 ZINC000082140772 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(OCC)c(OC)c2)nc1-c1ccco1 ZINC000082142697 KI Annotated Anodyne COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)N(CCC#N)CCC#N)cc(OC)c1OC ZINC000082143621 KI Annotated Mild COc1ccc(CCN(C)c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3cccc(C)c3)n2)cc1OC ZINC000082145652 KI Annotated Mild COc1ccc(CCN(C)c2ncc(C(=O)N(C)CC(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000082147970 KI Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000082148871 KI Annotated Bother CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@H]2OC(=O)c2ccccc2)[C@@H]1[C@@H](C(C)(C)OC(C)=O)C=C[C@H]3OC(C)=O ZINC000082148943 KI Annotated Anodyne CC(C)[C@H](N)C(=O)OCCO[P@@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 ZINC000082149242 KI Annotated Anodyne CC(C)[C@H](N)C(=O)OCCO[P@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 ZINC000082149245 KI Annotated Anodyne CC(C)[C@H](N)C(=O)OCCO[P@@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 ZINC000082149248 KI Annotated Anodyne CC(C)[C@H](N)C(=O)OCCO[P@](=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 ZINC000082149251 KI Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)cc1OC ZINC000082151504 KI Annotated Mild COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H](CNC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082151786 KI Annotated Mild CC(C)Cc1ccc([C@@H](C)C(=O)OCCCO[P@@](=O)(COCCn2cnc3c(N)ncnc32)OCCOC(=O)[C@@H](N)C(C)C)cc1 ZINC000082152093 KI Annotated Anodyne CC(C)Cc1ccc([C@H](C)C(=O)OCCCO[P@@](=O)(COCCn2cnc3c(N)ncnc32)OCCOC(=O)[C@@H](N)C(C)C)cc1 ZINC000082152096 KI Annotated Anodyne CC(C)Cc1ccc([C@@H](C)C(=O)OCCCO[P@](=O)(COCCn2cnc3c(N)ncnc32)OCCOC(=O)[C@@H](N)C(C)C)cc1 ZINC000082152099 KI Annotated Anodyne CC(C)Cc1ccc([C@H](C)C(=O)OCCCO[P@](=O)(COCCn2cnc3c(N)ncnc32)OCCOC(=O)[C@@H](N)C(C)C)cc1 ZINC000082152100 KI Annotated Anodyne COc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C ZINC000082154050 KI Annotated Mild COCCCNc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 ZINC000082154146 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 ZINC000082154840 KI Annotated Mild COCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1 ZINC000082154902 KI Annotated Mild CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N4CCN(C)CC4)cc3Cl)sc1-2 ZINC000082155288 KI Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@H]2OC(=O)c2ccccc2)[C@@H]1[C@@H]1[C@H](C[C@H]3OC(C)=O)C1(C)C ZINC000082156700 KI Annotated Anodyne CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000082157268 KI Annotated Anodyne CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000082157270 KI Annotated Anodyne CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)N3CCNCC3)c2C1 ZINC000082157959 KI Annotated Anodyne C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12CO)[C@@H](C)CO ZINC000082158143 KI Annotated Anodyne C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3[C@H]4O[C@H]4[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000082158144 KI Annotated Anodyne CC(=O)OC[C@]12C(=O)C=C[C@H](OC(C)=O)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@]3(C)CC[C@@H]12 ZINC000082158171 KI Annotated Mild CC(C)S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccccc1F ZINC000082158177 KI Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 ZINC000082158376 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc(C#N)cc1 ZINC000082158544 KI Annotated Mild CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc(C#N)cc1 ZINC000082158637 KI Annotated Mild CCOc1ccc(CCNc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(C#N)cc3)n2)cc1OC ZINC000082160106 KI Annotated Mild C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000082164601 KI Annotated Anodyne CONC[C@H](C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000082164768 KI Annotated Anodyne CONC[C@@H](C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000082164769 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(C)c(OC)ccc23)[C@H]2CC[C@H](C(C)C)C(=O)N12)/C(O)=N/S(=O)(=O)C1CC1 ZINC000082164829 KI Annotated Mild C=C(C(=O)[C@H](OS(=O)(=O)O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COS(=O)(=O)O ZINC000082164914 KI Annotated Anodyne COC(=O)[C@H](CC(=O)c1cc2c(cc1I)OCO2)Cc1cc(OC)c(OC)c(OC)c1I ZINC000082165013 KI Annotated Anodyne COC(=O)[C@@H](CC(=O)c1cc2c(cc1I)OCO2)Cc1cc(OC)c(OC)c(OC)c1I ZINC000082165015 KI Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(COC(C)=O)[C@H]4CC[C@@]32C)OC1=O ZINC000082165058 KI Annotated Mild Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082165178 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082165182 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082165185 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082165188 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165300 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165302 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165304 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165308 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CCN4CCN(CCO)CC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000082165393 KI Annotated Mild CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165395 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165397 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165398 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165400 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082165499 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082165501 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082165502 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082165505 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082165636 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082165639 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082165641 KI Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082165643 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082165971 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082165973 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082165975 KI Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082165977 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082166430 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082166433 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082166437 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082166440 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166800 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166804 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082166806 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082166810 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000082166858 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000082166862 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C ZINC000082166865 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C ZINC000082166866 KI Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C ZINC000082166950 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C ZINC000082166953 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C ZINC000082166955 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C ZINC000082166958 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O ZINC000082166997 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O ZINC000082167000 KI Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000082167018 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000082167020 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C ZINC000082167024 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C ZINC000082167027 KI Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C ZINC000082167044 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C ZINC000082167047 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C ZINC000082167050 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C ZINC000082167053 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000082167107 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000082167110 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000082167112 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000082167114 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C ZINC000082167129 KI Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C ZINC000082167132 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C ZINC000082167135 KI Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C ZINC000082167138 KI Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082167169 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082167171 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000082167173 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000082167175 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000082167197 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000082167199 KI Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C ZINC000082167200 KI Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C ZINC000082167202 KI Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082167509 KI Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082167510 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CN4CCN(C)CC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000082170229 KI Annotated Mild O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)c(F)c2)cc1 ZINC000082170235 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082171914 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082171917 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082171918 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082171919 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082171921 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082171922 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082171959 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082171960 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082171963 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082171967 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082171970 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082171974 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082172177 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082172178 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082172180 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082172181 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082172183 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082172186 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082172276 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082172279 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082172281 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082172283 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082172284 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082172287 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172385 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172388 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172390 KI Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172391 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172422 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172424 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172427 KI Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172431 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172470 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172472 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172475 KI Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172476 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172501 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172504 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172506 KI Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172508 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172543 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172545 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172548 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172550 KI Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172558 KI Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172560 KI Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172562 KI Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172565 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172571 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082172572 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172573 KI Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082172576 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172798 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172800 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172803 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172806 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172808 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172809 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172810 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 ZINC000082172812 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082172848 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082172849 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082172852 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082172853 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082172865 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082172866 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082172868 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000082172999 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000082173003 KI Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000082173006 KI Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 ZINC000082173010 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000082173084 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000082173093 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000082173096 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000082173098 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173197 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173199 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173201 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173203 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173240 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173242 KI Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173247 KI Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173251 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173256 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173258 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173263 KI Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082173266 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)c1 ZINC000082173283 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)c1 ZINC000082173286 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)c1 ZINC000082173287 KI Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082173491 KI Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082173494 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000082173843 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000082173845 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000082173849 KI Annotated Anodyne Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000082173852 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000082173983 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000082173987 KI Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000082173992 KI Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082174240 KI Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC(C)(C)O2 ZINC000082174245 KI Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082174570 KI Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082174573 KI Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082174865 KI Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082174866 KI Annotated Anodyne Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)N=C(N)N)cc5)cccc34)cc2)n1 ZINC000082175027 KI Annotated Mild CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082175296 KI Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082175300 KI Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCCOCCOc5c(OC)ccc6c5[C@@]57CCN(C)[C@@H](C6)[C@H]5C=C(OC)C(=O)C7)c4[C@]2(CCN3C)CC1=O ZINC000082175505 KI Annotated Mild CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082177984 KI Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082177986 KI Annotated Anodyne O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1([N+](=O)[O-])C=C3c4ccccc4N(C(=O)c4ccccc4)C32[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000082178751 KI Annotated Bother CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCCc3cccc(F)c3)ncnc21 ZINC000082179506 KI Annotated Anodyne COC(=O)c1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCCN2CCCC2=O)cc1 ZINC000082179522 KI Annotated Anodyne COc1cc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCCN2CCCC2=O)ccc1O ZINC000082179800 KI Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082180382 KI Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082180383 KI Annotated Anodyne CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCCc3ccccc3F)ncnc21 ZINC000082180683 KI Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082180842 KI Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082180844 KI Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082180845 KI Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082180847 KI Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082180890 KI Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082180893 KI Annotated Mild CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082181117 KI Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082181118 KI Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082181120 KI Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082181122 KI Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082181276 KI Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082181277 KI Annotated Anodyne CC(=O)Oc1ccc(-c2c(OC(C)=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)c(OC(C)=O)c2OC(C)=O)cc1 ZINC000082181734 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000082181756 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082181936 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082181937 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082181940 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082181941 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082182002 KI Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082182003 KI Annotated Anodyne CCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000082182114 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000082182137 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3ccc(Br)s3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000082182138 KI Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(/N=C3\C=C(Nc4ccc(S(=O)(=O)Nc5ccc(OC)nn5)cc4)C(=O)c4ccccc43)cc2)nn1 ZINC000082182189 KI Annotated Mild Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(NNc5ccc(S(=O)(=O)N=C(N)N)cc5)c5ccccc5nc34)cc2)n1 ZINC000082182192 KI Annotated Mild CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182535 KI Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182537 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N/N=c2\c(C)c(C3=NS(=O)(=O)c4cc(S(N)(=O)=O)c(Cl)cc4N3)oc3c(Cl)cc(Cl)cc23)cc1 ZINC000082185204 KI Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000082186106 KI Annotated Mild Cc1c(/N=C(\S)N/N=C\C(=N/N/C(S)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000082186713 KI Annotated Mild Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)cccc34)cc2)n1 ZINC000082187142 KI Annotated Mild COc1cc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CCCN2CCCC2=O)ccc1O ZINC000082187828 KI Annotated Anodyne COc1cc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CCCN2CCCC2=O)ccc1O ZINC000082187831 KI Annotated Anodyne COc1cc(-c2nc3c(NCCc4ccc(Cl)cc4Cl)ncnc3n2CCNC(C)=O)ccc1O ZINC000082189005 KI Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc(Cl)cc2Cl)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082190385 KI Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc(Cl)cc2Cl)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082190387 KI Annotated Anodyne C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@@H](C)CC ZINC000082190586 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@@H](C)CC ZINC000082190589 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000082190592 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000082190595 KI Annotated Mild CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082190890 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082190892 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000082190973 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000082190978 KI Annotated Anodyne CC(=O)c1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCc2cccc(F)c2)cc1 ZINC000082191025 KI Annotated Anodyne CC(=O)c1cccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCc2cccc(F)c2)c1 ZINC000082191032 KI Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1Cl)C(N)=O ZINC000082191278 KI Annotated Anodyne O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NN1C(=O)CS[C@H]1c1ccccc1 ZINC000082191465 KI Annotated Anodyne O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NN1C(=O)CS[C@@H]1c1ccccc1 ZINC000082191469 KI Annotated Anodyne CSCC[C@H](Nc1nc(-c2ccc(I)cc2)cs1)C(=O)NC[C@@H]1CCCO1 ZINC000082192810 KI Annotated Anodyne CSCC[C@H](Nc1nc(-c2ccc(I)cc2)cs1)C(=O)NC[C@H]1CCCO1 ZINC000082192813 KI Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(Br)cc3)cs2)CC1 ZINC000082193133 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccc(C3CCCCC3)cc2)C1 ZINC000082193799 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccc(C3CCCCC3)cc2)C1 ZINC000082193803 KI Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccc(C3CCCCC3)cc2)C1 ZINC000082193805 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccc(C3CCCCC3)cc2)C1 ZINC000082193808 KI Annotated Anodyne CSCC[C@@H](Nc1nc(-c2ccc(I)cc2)cs1)C(=O)NC[C@@H]1CCCO1 ZINC000082194510 KI Annotated Anodyne CSCC[C@@H](Nc1nc(-c2ccc(I)cc2)cs1)C(=O)NC[C@H]1CCCO1 ZINC000082194511 KI Annotated Anodyne O=C(CSCC(=O)N/N=C\c1cc(Br)cc(Br)c1O)N/N=C\c1cc(Br)cc(Br)c1O ZINC000082195379 KI Annotated Reactive CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1 ZINC000082195899 KI Annotated Bother COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1C(F)(F)F)C3 ZINC000082196071 KI Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3)NCc1ccccc1 ZINC000082196467 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082196547 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082196548 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082196549 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082196550 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2)C(=O)c1ccccc1 ZINC000082196643 KI Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2)C(=O)c1ccccc1 ZINC000082196644 KI Annotated Anodyne C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C ZINC000082196657 KI Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C ZINC000082196658 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2F)c1 ZINC000082196693 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2F)c1 ZINC000082196694 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2F)c1 ZINC000082196696 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2F)c1 ZINC000082196697 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082196726 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082196728 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082196730 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082196732 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082196734 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082196736 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082196737 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082196739 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 ZINC000082196973 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 ZINC000082196974 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 ZINC000082196975 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 ZINC000082196976 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F ZINC000082196985 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F ZINC000082196986 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F ZINC000082196987 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F ZINC000082196988 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC ZINC000082196989 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC ZINC000082196990 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC ZINC000082196991 KI Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC ZINC000082196992 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@H]3C(=O)N[C@@H](C)CO)ccc2c1 ZINC000082196997 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@H]3C(=O)N[C@H](C)CO)ccc2c1 ZINC000082196998 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@@H]3C(=O)N[C@@H](C)CO)ccc2c1 ZINC000082196999 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@@H]3C(=O)N[C@H](C)CO)ccc2c1 ZINC000082197000 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000082197038 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000082197039 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000082197040 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000082197041 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082197042 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082197043 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082197044 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082197045 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC ZINC000082197291 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC ZINC000082197292 KI Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC ZINC000082197293 KI Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC ZINC000082197294 KI Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082197387 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082197389 KI Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082197391 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082197394 KI Annotated Anodyne N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197438 KI Annotated Mild N#CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197439 KI Annotated Mild N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197440 KI Annotated Mild N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197441 KI Annotated Mild O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197671 KI Annotated Anodyne O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197672 KI Annotated Anodyne O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197673 KI Annotated Anodyne O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197674 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000082197699 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000082197700 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000082197701 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000082197702 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCc2ccccc2F)c1 ZINC000082197757 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCc2ccccc2F)c1 ZINC000082197758 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCc2ccccc2F)c1 ZINC000082197759 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCc2ccccc2F)c1 ZINC000082197760 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197774 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197775 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197776 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197777 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F ZINC000082197803 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F ZINC000082197804 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F ZINC000082197805 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F ZINC000082197806 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197940 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197941 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197942 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082197943 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198100 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198101 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198102 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198103 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082198260 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082198261 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082198262 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082198263 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198352 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198353 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198354 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198355 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198656 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198657 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198658 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198659 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082198752 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082198753 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082198754 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082198755 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198866 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198867 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198868 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198869 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199064 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199065 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199066 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199067 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199350 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199351 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199352 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199353 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199354 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199355 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199356 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199357 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199366 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199367 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199368 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199369 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199370 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199371 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199372 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199373 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199374 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199375 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199376 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082199377 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199671 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199674 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199676 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199677 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199679 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199682 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199685 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199687 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199702 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199704 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199705 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199708 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199720 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199722 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199725 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199727 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199729 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199733 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199735 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199736 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199737 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199739 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199741 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccccc2OCC)C1 ZINC000082199743 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082199962 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082199963 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082199964 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082199966 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200176 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200177 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200179 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200180 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200663 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200665 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200667 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200669 KI Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3)NCc1ccco1 ZINC000082200903 KI Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3 ZINC000082200926 KI Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3 ZINC000082200928 KI Annotated Anodyne CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201147 KI Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201152 KI Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201155 KI Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1 ZINC000082201238 KI Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1 ZINC000082201239 KI Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1 ZINC000082201241 KI Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1 ZINC000082201242 KI Annotated Anodyne CC[C@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1)c1ccccc1 ZINC000082201245 KI Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@@H](CC)c1ccccc1)CC3 ZINC000082201246 KI Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@H](CC)c1ccccc1)CC3 ZINC000082201249 KI Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@H](CC)c1ccccc1)CC3 ZINC000082201251 KI Annotated Anodyne O=c1c(NCc2cccc(OC(F)(F)F)c2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)CCN2 ZINC000082204714 KI Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082204929 KI Annotated Anodyne CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 ZINC000082205285 KI Annotated Anodyne O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccco1 ZINC000082205617 KI Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H]1CCCC[C@H]1N2 ZINC000082206039 KI Annotated Anodyne CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@@H](C(C)C)N3)cc1 ZINC000082206282 KI Annotated Anodyne CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@H](C(C)C)N3)cc1 ZINC000082206283 KI Annotated Anodyne O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](CC2CCCCC2)N3)c1 ZINC000082206311 KI Annotated Anodyne CC(C)[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 ZINC000082206566 KI Annotated Anodyne CC(C)[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 ZINC000082206569 KI Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@@H](C(C)C)N3)cc1 ZINC000082206576 KI Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@H](C(C)C)N3)cc1 ZINC000082206579 KI Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](CC2CCCCC2)N3)cc1 ZINC000082207221 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082207386 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082207391 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082207393 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082207397 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)[C@H](O)c2ccccc2)c1 ZINC000082208089 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)[C@H](O)c2ccccc2)c1 ZINC000082208094 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c1 ZINC000082208098 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)[C@@H](O)c2ccccc2)c1 ZINC000082208100 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082208297 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082208299 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082208304 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000082208307 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208310 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208312 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208316 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208320 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 ZINC000082208672 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 ZINC000082208674 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 ZINC000082208676 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 ZINC000082208681 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000082208906 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000082208907 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000082208911 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000082208914 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208934 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208937 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208940 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082208942 KI Annotated Anodyne CCOc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](c2ccccc2)CN3)cc1 ZINC000082209283 KI Annotated Anodyne CCOc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](c2ccccc2)CN3)cc1 ZINC000082209286 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082209329 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082209334 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082209337 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082209339 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000082209345 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000082209348 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000082209351 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000082209353 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000082209373 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000082209376 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000082209379 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000082209382 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000082209386 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000082209390 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)cc1OC ZINC000082209392 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC ZINC000082209395 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000082209524 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000082209527 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000082209530 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000082209533 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1F)OCC ZINC000082209552 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1F)OCC ZINC000082209557 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1F)OCC ZINC000082209559 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1F)OCC ZINC000082209562 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1OC)OCC ZINC000082209566 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1OC)OCC ZINC000082209569 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1OC)OCC ZINC000082209570 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1OC)OCC ZINC000082209573 KI Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210316 KI Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210319 KI Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082210336 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082210340 KI Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082210344 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082210347 KI Annotated Anodyne N#CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082210522 KI Annotated Mild N#CCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082210525 KI Annotated Mild N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082210529 KI Annotated Mild N#CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082210536 KI Annotated Mild O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2)c1ccncc1 ZINC000082210658 KI Annotated Anodyne O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](c1ccccc1)CN2)c1ccncc1 ZINC000082210663 KI Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](CC1CCCCC1)N2 ZINC000082210710 KI Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000082211025 KI Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](CC1CCCCC1)N2 ZINC000082211027 KI Annotated Anodyne C[C@@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000082211028 KI Annotated Anodyne C[C@H](NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000082211031 KI Annotated Anodyne C[C@@H](NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000082211036 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCOc2ccccc2)c1 ZINC000082211074 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCOc2ccccc2)c1 ZINC000082211076 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCOc2ccccc2)c1 ZINC000082211080 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCOc2ccccc2)c1 ZINC000082211083 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC ZINC000082211248 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC ZINC000082211252 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC)c1OC ZINC000082211256 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC)c1OC ZINC000082211259 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)c(OC)c1 ZINC000082211265 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)c(OC)c1 ZINC000082211270 KI Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)c(OC)c1 ZINC000082211274 KI Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)c(OC)c1 ZINC000082211280 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000082211328 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000082211333 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000082211336 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC ZINC000082211338 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)cc(OC)c1 ZINC000082211357 KI Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)cc(OC)c1 ZINC000082211359 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)cc(OC)c1 ZINC000082211363 KI Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)Cc2ccccc2OC)cc(OC)c1 ZINC000082211365 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000082211603 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000082211605 KI Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(C(C)C)cc2)C1 ZINC000082211611 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1)OCC ZINC000082211842 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1)OCC ZINC000082211845 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1)OCC ZINC000082211848 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1)OCC ZINC000082211852 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082212069 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082212071 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082212074 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082212077 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000082212217 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000082212222 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082212462 KI Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000082212677 KI Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000082212679 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082213101 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082213102 KI Annotated Anodyne O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082213103 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F)OCC ZINC000082213189 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F)OCC ZINC000082213190 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F)OCC ZINC000082213191 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F)OCC ZINC000082213192 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000082213197 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000082213198 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000082213199 KI Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000082213200 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082213205 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082213206 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082213207 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082213208 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000082213209 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000082213210 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000082213211 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000082213212 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO ZINC000082213224 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO ZINC000082213225 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO ZINC000082213226 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO ZINC000082213227 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)cc1 ZINC000082213235 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)cc1 ZINC000082213236 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)cc1 ZINC000082213237 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC ZINC000082213247 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC ZINC000082213248 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC ZINC000082213249 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC ZINC000082213250 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213251 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000082213252 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213253 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000082213254 KI Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC ZINC000082213278 KI Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC ZINC000082213279 KI Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC ZINC000082213280 KI Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC ZINC000082213281 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213282 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000082213283 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213284 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000082213285 KI Annotated Anodyne C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082213290 KI Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082213291 KI Annotated Anodyne C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082213292 KI Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082213293 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO ZINC000082213297 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO ZINC000082213298 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO ZINC000082213299 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO ZINC000082213300 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082213347 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000082213348 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082213349 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000082213350 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000082213438 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000082213439 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000082213440 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000082213441 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cccnc3Oc3ccccc3)C2)cc1 ZINC000082213486 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cccnc3Oc3ccccc3)C2)cc1 ZINC000082213487 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cccnc3Oc3ccccc3)C2)cc1 ZINC000082213488 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cccnc3Oc3ccccc3)C2)cc1 ZINC000082213489 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)cc1 ZINC000082213536 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)cc1 ZINC000082213537 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)cc1 ZINC000082213538 KI Annotated Anodyne CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)cc1 ZINC000082213539 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCC#N)cc1OC ZINC000082213584 KI Annotated Mild COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCC#N)cc1OC ZINC000082213585 KI Annotated Mild COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCC#N)cc1OC ZINC000082213586 KI Annotated Mild COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCC#N)cc1OC ZINC000082213587 KI Annotated Mild CCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213604 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213605 KI Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213606 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213607 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1 ZINC000082213652 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1 ZINC000082213653 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1 ZINC000082213654 KI Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1 ZINC000082213655 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 ZINC000082213693 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 ZINC000082213694 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 ZINC000082213695 KI Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 ZINC000082213696 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213705 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213706 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213707 KI Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213708 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213714 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213715 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213716 KI Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082213717 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000082214223 KI Annotated Mild COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000082214224 KI Annotated Mild COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000082214225 KI Annotated Mild COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000082214226 KI Annotated Mild CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082214268 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082214269 KI Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082214270 KI Annotated Anodyne CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000082214271 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214477 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214478 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214479 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214480 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1N ZINC000082214481 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1N ZINC000082214482 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(N)cc1 ZINC000082214483 KI Annotated Clean CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(N)cc1 ZINC000082214484 KI Annotated Clean C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000082214492 KI Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000082214493 KI Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000082214494 KI Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(F)cc3)n2)cc1OC ZINC000082214929 KI Annotated Mild COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@H]3C(=O)NC[C@H](C)O)ccc2c1 ZINC000082218793 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@H]3C(=O)NC[C@@H](C)O)ccc2c1 ZINC000082218796 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@@H]3C(=O)NC[C@H](C)O)ccc2c1 ZINC000082218799 KI Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCCCc4ccccc4)C[C@@H]3C(=O)NC[C@@H](C)O)ccc2c1 ZINC000082218801 KI Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082219238 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082219240 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082219241 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082219243 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000082219275 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000082219277 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000082219280 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000082219282 KI Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(C#N)cc1 ZINC000082219438 KI Annotated Mild COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 ZINC000082219670 KI Annotated Bother CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082219959 KI Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082219962 KI Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082219964 KI Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082219966 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000082220235 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000082220238 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000082220241 KI Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000082220242 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000082220284 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000082220289 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000082220291 KI Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000082220293 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000082220330 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCCSC)cc1OC ZINC000082220332 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000082220334 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCSC)cc1OC ZINC000082220337 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O ZINC000082220539 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O ZINC000082220541 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O ZINC000082220544 KI Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O ZINC000082220545 KI Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082220566 KI Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082220568 KI Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082220571 KI Annotated Anodyne C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082220574 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000082220593 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000082220595 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000082220598 KI Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000082220601 KI Annotated Anodyne CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220649 KI Annotated Anodyne CSCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220651 KI Annotated Anodyne CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220654 KI Annotated Anodyne CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220656 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082220726 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082220817 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082220820 KI Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082220822 KI Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082220824 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCCSC ZINC000082220947 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCCSC ZINC000082220948 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCCSC ZINC000082220949 KI Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCCSC ZINC000082220950 KI Annotated Anodyne COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 ZINC000082221446 KI Annotated Bother COC(=O)c1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCCN2CCCC2=O)cc1 ZINC000082222737 KI Annotated Anodyne CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082222893 KI Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082222896 KI Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082222897 KI Annotated Anodyne CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 ZINC000082224116 KI Annotated Anodyne Cc1cccc(N2CCN(c3ccc4[nH]c(=O)c(CCCNC(=O)OCc5ccccc5)nc4n3)C[C@@H]2C)c1 ZINC000082231474 KI Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2[nH]c1=O)OCc1ccccc1 ZINC000082231583 KI Annotated Anodyne CCOc1ccccc1-c1onc(-c2ccc(OC)c(OCc3ccccc3)c2)c1C(=O)NC[C@H](O)CO ZINC000082235127 KI Annotated Anodyne CCOc1ccccc1-c1onc(-c2ccc(OC)c(OCc3ccccc3)c2)c1C(=O)NC[C@@H](O)CO ZINC000082235128 KI Annotated Anodyne CCOc1cccc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC[C@H](O)CO)c1 ZINC000082235137 KI Annotated Anodyne CCOc1cccc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC[C@@H](O)CO)c1 ZINC000082235138 KI Annotated Anodyne COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NCCOCCO)cc1OCc1ccccc1 ZINC000082235142 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235922 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235923 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235924 KI Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235925 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082236070 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082236071 KI Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082236072 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082236073 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236285 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236286 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236287 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236288 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236344 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236345 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236346 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236347 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236407 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236408 KI Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236409 KI Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236410 KI Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236411 KI Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236412 KI Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236413 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236436 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236437 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236438 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236439 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236483 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236484 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082236485 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082236486 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236529 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236530 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236531 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236532 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236678 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236679 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236680 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236681 KI Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082236769 KI Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082236770 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236822 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236823 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236824 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236825 KI Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236976 KI Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236977 KI Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236978 KI Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236979 KI Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082237089 KI Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082237090 KI Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082237091 KI Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082237092 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082237179 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082237180 KI Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082237181 KI Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082237182 KI Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082237208 KI Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082237209 KI Annotated Anodyne O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)c1nc(Cc2ccccc2F)c[nH]1)c1cccc(F)c1 ZINC000083749446 KI Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@H]1[C@@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000083921672 KI Annotated Anodyne in-vitro COc1cc2cc(c1Cl)NC(=O)C[C@@H](OC(=O)C(C)C)[C@@]1(C)O[C@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000083921674 KI Annotated Anodyne in-vitro COc1cc2oc3c(O)c4ccc5cc6c(c(O)c5c4c(O)c3c(=O)c2cc1OC)C(=O)N1CCO[C@]1(C)C6 ZINC000083922139 KI Annotated Bother in-vitro COc1cc2oc3c(O)c4ccc5cc6c(c(O)c5c4c(O)c3c(=O)c2cc1OC)C(=O)N1CCO[C@@]1(C)C6 ZINC000083922141 KI Annotated Bother in-vitro CC[C@@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)CCC(C)C)C1)OP(=O)(O)O ZINC000083922882 KI Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)CCC(C)C)C1)OP(=O)(O)O ZINC000083922884 KI Annotated Anodyne in-vitro CC[C@@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)CCC(C)C)C1)OP(=O)(O)O ZINC000083922885 KI Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)CCC(C)C)C1)OP(=O)(O)O ZINC000083922886 KI Annotated Anodyne in-vitro CC[C@H](C)CCC(=O)O[C@H]1CCC[C@@H](/C=C/C=C/[C@@H](O)C[C@@H](OP(=O)(O)O)[C@@](O)(/C=C/[C@H]2OC(=O)C=C[C@H]2CC)CCN)C1 ZINC000083922888 KI Annotated Anodyne in-vitro CC[C@H](C)CCC(=O)O[C@H]1CCC[C@@H](/C=C/C=C/[C@@H](O)C[C@@H](OP(=O)(O)O)[C@@](O)(/C=C/[C@H]2OC(=O)C=C[C@@H]2CC)CCN)C1 ZINC000083922890 KI Annotated Anodyne in-vitro CC[C@H](C)CCC(=O)O[C@H]1CCC[C@@H](/C=C/C=C/[C@@H](O)C[C@@H](OP(=O)(O)O)[C@@](O)(/C=C/[C@@H]2OC(=O)C=C[C@H]2CC)CCN)C1 ZINC000083922893 KI Annotated Anodyne in-vitro CC[C@H](C)CCC(=O)O[C@H]1CCC[C@@H](/C=C/C=C/[C@@H](O)C[C@@H](OP(=O)(O)O)[C@@](O)(/C=C/[C@@H]2OC(=O)C=C[C@@H]2CC)CCN)C1 ZINC000083922895 KI Annotated Anodyne in-vitro C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C ZINC000083922986 KI Annotated Anodyne in-vitro C/C=C(\C)[C@H]1O[C@@]2(C[C@H]3C[C@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C ZINC000083922987 KI Annotated Anodyne in-vitro C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C ZINC000083922988 KI Annotated Anodyne in-vitro C/C=C(\C)[C@H]1O[C@@]2(C[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C ZINC000083922989 KI Annotated Anodyne in-vitro CC[C@@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C2CCCCC2)C1)OP(=O)(O)O ZINC000083922990 KI Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C2CCCCC2)C1)OP(=O)(O)O ZINC000083922991 KI Annotated Anodyne in-vitro CC[C@@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C2CCCCC2)C1)OP(=O)(O)O ZINC000083922992 KI Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C2CCCCC2)C1)OP(=O)(O)O ZINC000083922993 KI Annotated Anodyne in-vitro CCC(=O)O[C@@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)C[C@H](OC(=O)N2)[C@H](C)[C@H]2O[C@]12C ZINC000083923002 KI Annotated Anodyne in-vitro CCC(=O)O[C@@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)C[C@@H](OC(=O)N2)[C@H](C)[C@H]2O[C@]12C ZINC000083923003 KI Annotated Anodyne in-vitro CCC(=O)O[C@@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)C[C@@H](OC(=O)N2)[C@H](C)[C@@H]2O[C@@]21C ZINC000083923005 KI Annotated Anodyne in-vitro CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H]1C/C=C\C=C/C[C@H](O)[C@@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 ZINC000083923049 KI Annotated Anodyne in-vitro CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H]1C/C=C\C=C/C[C@@H](O)[C@@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 ZINC000083923051 KI Annotated Anodyne in-vitro C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H]([N+](C)(C)[O-])[C@H]3O)c21 ZINC000083923210 KI Annotated Bother in-vitro C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H](C)[C@H](OC(C)=O)[C@H]([N+](C)(C)[O-])[C@H]3O)c21 ZINC000083923211 KI Annotated Bother in-vitro C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C ZINC000083923808 KI Annotated Anodyne in-vitro C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C)[C@H]3O)c21 ZINC000083924195 KI Annotated Bother in-vitro C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C)[C@H]3O)c21 ZINC000083924197 KI Annotated Bother in-vitro C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=C[C@H](O[CH2-])C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084153876 KI Annotated Anodyne in-vitro biogenic C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)C[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084153891 KI Annotated Anodyne in-vitro biogenic C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(=O)CCC ZINC000084153903 KI Annotated Anodyne in-vitro biogenic C=C/C(C)=C\C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)C(C)C)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000084153924 KI Annotated Anodyne in-vitro biogenic C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000084154276 KI Annotated Anodyne in-vitro biogenic COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1 ZINC000084538133 KI Annotated Anodyne CCNc1c(C)c2c3c4c1C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O2)C3=O ZINC000084538297 KI Annotated Anodyne C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3C[C@@H](O)[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000084559346 KI Annotated Anodyne COc1ccc([C@@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000084564573 KI Annotated Anodyne COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000084564575 KI Annotated Anodyne COc1ccc([C@@H]2[C@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000084564577 KI Annotated Anodyne COc1ccc([C@H]2[C@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000084564579 KI Annotated Anodyne COP(=O)(OC)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](O)(C(C)=O)CC[C@]32O)C1 ZINC000084587002 KI Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCCC1 ZINC000084587226 KI Annotated Anodyne C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)[C@H](O)[C@H]5C[C@@]45C3=CC[C@]12C)[C@@H](C)CO ZINC000084596244 KI Annotated Anodyne O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1ccnn1 ZINC000084596655 KI Annotated Anodyne CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br ZINC000084596661 KI Annotated Anodyne COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1 ZINC000084596715 KI Annotated Anodyne O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1 ZINC000084596902 KI Annotated Anodyne O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1 ZINC000084596903 KI Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084596929 KI Annotated Anodyne CC(C)[C@H](C(=O)N1CCC(NCCC2CCOCC2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O ZINC000084602245 KI Annotated Anodyne O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000084602264 KI Annotated Mild COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)c3cc(O)c(C)cc3C4=O)c1C2=O ZINC000084603355 KI Annotated Clean CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(S(=O)(=O)NCCC(=O)O)c2)s1 ZINC000084604736 KI Annotated Anodyne COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 ZINC000084616183 KI Annotated Anodyne CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br ZINC000084616305 KI Annotated Anodyne CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br ZINC000084616579 KI Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NC)cc(C(F)(F)F)c1 ZINC000084617341 KI Annotated Anodyne COc1cc(O)c2c(=O)oc3c(-c4c(O)c(O)cc5oc(=O)c6c(O)cc(OC)cc6c45)c(O)c(O)cc3c2c1 ZINC000084617493 KI Annotated Clean CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C ZINC000084618428 KI Annotated Anodyne C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](C)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000084618793 KI Annotated Clean O=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1 ZINC000084619214 KI Annotated Anodyne O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1 ZINC000084619216 KI Annotated Anodyne O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1 ZINC000084619248 KI Annotated Anodyne O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1 ZINC000084619250 KI Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)C(C#N)=C(C)C)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084620057 KI Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)c5ccc(F)nc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084632063 KI Annotated Anodyne Cc1c(NCCN2CCCC2)cc(OCC(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1 ZINC000084632482 KI Annotated Anodyne C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(C(F)(F)F)cc1 ZINC000084632743 KI Annotated Mild COC(=O)c1cc(OC)c2c(c1-c1c(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc(OC)c3c1OCO3)OCO2 ZINC000084632983 KI Annotated Mild CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NC(=O)NCC)cc(C(F)(F)F)c1 ZINC000084633155 KI Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(/C=C(\C#N)C(=O)c3ccc(OC)cc3)cc(OC)c3c1OCO3)OCO2 ZINC000084633603 KI Annotated Reactive COC(=O)c1cc(OC)c2c(c1-c1c(/C=C(\C#N)C(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC)c3c1OCO3)OCO2 ZINC000084633607 KI Annotated Reactive NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5CC5)cc4)ccc3n2)cc1 ZINC000084633806 KI Annotated Anodyne O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Cc1cnc[nH]1 ZINC000084634507 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C(=CC(=O)[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O ZINC000084634634 KI Annotated Anodyne CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1 ZINC000084635009 KI Annotated Anodyne CC[C@@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635059 KI Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635061 KI Annotated Anodyne CC[C@@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635063 KI Annotated Anodyne CC[C@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635065 KI Annotated Anodyne CC[C@@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635066 KI Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635068 KI Annotated Anodyne CC[C@@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635070 KI Annotated Anodyne CC[C@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O ZINC000084635071 KI Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)Cc5ccncc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084635410 KI Annotated Anodyne COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)cn1 ZINC000084635886 KI Annotated Anodyne CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1C2CC3CC(C2)CC1C3 ZINC000084636006 KI Annotated Anodyne CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1 ZINC000084652854 KI Annotated Clean COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@]23CCN(Cc2ncccc2C)C[C@H]3C(=O)O)ncn1 ZINC000084653148 KI Annotated Anodyne COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@]23CCN(Cc2ncccc2C)C[C@H]3C(=O)O)ncn1 ZINC000084653149 KI Annotated Anodyne CCN(CC)C(=O)c1cc(Cl)cc(C)c1NC(=O)[C@@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1 ZINC000084653191 KI Annotated Anodyne CCN(CC)C(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1 ZINC000084653192 KI Annotated Anodyne COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)cc4C)=C(c4ccc(O)cc4C)[C@@H]2[S@@]3=O)cc1 ZINC000084653424 KI Annotated Anodyne COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)cc4C)=C(c4ccc(O)cc4C)[C@@H]2[S@]3=O)cc1 ZINC000084653425 KI Annotated Anodyne COc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1CN1CCOCC1 ZINC000084653544 KI Annotated Bother CC(C)(C)OC(=O)CN(CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653959 KI Annotated Anodyne CC(C)(C)OC(=O)CN(CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653960 KI Annotated Anodyne COc1cc(CSc2cc(Cl)c(-c3nc(-c4ccccc4)no3)cc2S(=O)(=O)/N=C(\N)NO)cc(OC)c1OC ZINC000084654270 KI Annotated Mild CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4ccco4)c3)[C@@H]2O)c1 ZINC000084654700 KI Annotated Anodyne COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)O)=CN1 ZINC000084654928 KI Annotated Anodyne COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)O)=CN1 ZINC000084654930 KI Annotated Anodyne COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(/C(C)=N/CCCS(=O)(=O)O)=C(C)C2 ZINC000084655047 KI Annotated Mild CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NCC)C(=O)N[C@@H](CO)C(=O)OC ZINC000084655487 KI Annotated Mild N/C(=N\S(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)c(Cl)cc1SCc1ccc2c(c1)OCO2)NO ZINC000084668469 KI Annotated Mild C[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000084668746 KI Annotated Anodyne CCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCOCC2=O)cc1 ZINC000084668919 KI Annotated Anodyne Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12 ZINC000084669115 KI Annotated Anodyne CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000084669160 KI Annotated Anodyne CCOC[C@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000084669161 KI Annotated Anodyne COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084669354 KI Annotated Anodyne Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(F)cc3)C[C@@H]1[S@]2=O ZINC000084669414 KI Annotated Anodyne Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(F)cc3)C[C@@H]1[S@@]2=O ZINC000084669415 KI Annotated Anodyne Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4F)C[C@@H]2[S@]3=O)ccc1O ZINC000084669511 KI Annotated Anodyne Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4F)C[C@@H]2[S@@]3=O)ccc1O ZINC000084669512 KI Annotated Anodyne Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)C[C@@H]2[S@]3=O)ccc1O ZINC000084669896 KI Annotated Anodyne Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)C[C@@H]2[S@@]3=O)ccc1O ZINC000084669897 KI Annotated Anodyne Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3F)C[C@@H]1[S@]2=O ZINC000084670286 KI Annotated Anodyne Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3F)C[C@@H]1[S@@]2=O ZINC000084670287 KI Annotated Anodyne CCCCCCCCCCCCCCCC(=O)OCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC ZINC000084670506 KI Annotated Mild CS(=O)(=O)Nc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2-c2ccccc2S(=O)(=O)N3)cc1 ZINC000084670574 KI Annotated Anodyne Cc1ccc(-[n+]2noc(O)c2/C=N/n2c([C@@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCOCC3)c2=S)cc1 ZINC000084670833 KI Annotated Mild Cc1ccc(-[n+]2noc(O)c2/C=N/n2c([C@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCOCC3)c2=S)cc1 ZINC000084670835 KI Annotated Mild Cc1ccc(-[n+]2noc(O)c2/C=N/n2c([C@@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCN(C)CC3)c2=S)cc1 ZINC000084670838 KI Annotated Mild Cc1ccc(-[n+]2noc(O)c2/C=N/n2c([C@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCN(C)CC3)c2=S)cc1 ZINC000084670840 KI Annotated Mild CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3nc4ccccc4s3)CC2)CC1 ZINC000084671106 KI Annotated Anodyne CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3nc4cc(Cl)ccc4o3)CC2)CC1 ZINC000084671108 KI Annotated Anodyne CCN(CC)CC(=O)Nc1cc(-n2cccn2)c2[nH]c3c(-n4cccn4)cc(NC(=O)CN(CC)CC)cc3c2c1 ZINC000084671280 KI Annotated Anodyne CCN1CCN(Cn2nc([C@@H](C)c3ccc(CC(C)C)cc3)n(/N=C/c3c(O)on[n+]3-c3ccccc3)c2=S)CC1 ZINC000084671416 KI Annotated Mild CCN1CCN(Cn2nc([C@H](C)c3ccc(CC(C)C)cc3)n(/N=C/c3c(O)on[n+]3-c3ccccc3)c2=S)CC1 ZINC000084671417 KI Annotated Mild O=C(NN=C(c1ccccc1)c1ccccc1)c1nc2c(c(=O)[nH]1)[C@H]1CCCN1C(=O)N2c1ccccc1 ZINC000084671491 KI Annotated Reactive O=C(NN=C(c1ccccc1)c1ccccc1)c1nc2c(c(=O)[nH]1)[C@@H]1CCCN1C(=O)N2c1ccccc1 ZINC000084671492 KI Annotated Reactive CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(C(F)(F)F)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1 ZINC000084671669 KI Annotated Anodyne NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc(OCc2ccccc2)cc1 ZINC000084671760 KI Annotated Mild NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc(OCc2ccccc2)cc1 ZINC000084671761 KI Annotated Mild COc1cccc([C@H]2O[C@H](CCn3nnnc3CC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC ZINC000084671849 KI Annotated Anodyne COc1cccc([C@H]2O[C@H](CCn3nnc(CCC(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC ZINC000084671850 KI Annotated Anodyne CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C ZINC000084671974 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)NC[C@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccc(OS(=O)(=O)O)cc3)cccc12 ZINC000084672163 KI Annotated Bother CN(C)c1cccc2c(S(=O)(=O)NC[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccc(OS(=O)(=O)O)cc3)cccc12 ZINC000084672164 KI Annotated Bother CCN(CC)CCCn1c(Cc2ccccc2)nnc1Sc1ccnc(N2CCN(c3ccncc3)CC2)n1 ZINC000084672326 KI Annotated Anodyne COC(=O)CCc1nccc2sc(-c3c(C)nc(N[C@H](C)c4ccc(OC(F)(F)F)cc4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc12 ZINC000084672364 KI Annotated Anodyne O=c1c(O[C@@H]2CCCc3ncccc32)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687449 KI Annotated Anodyne O=c1c(O[C@H]2CCCc3ncccc32)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687450 KI Annotated Anodyne COCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)N3CCOCC3)C[C@@H]1C=C(C)C[C@@H]2OC(=O)NC1CCCCC1 ZINC000084687495 KI Annotated Anodyne CNC(=O)c1cc(Nc2ncc(F)c(N(C)c3ccc4c(C)n[nH]c4c3)n2)ccc1OCC1CCNCC1 ZINC000084688278 KI Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccccc6Cl)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084688824 KI Annotated Mild CC(C)Cc1cc(CNC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nn1-c1ccccc1 ZINC000084688862 KI Annotated Anodyne O=C(c1ccccc1I)N1CCc2c(sc3ncn(-c4ccccc4)c(=O)c23)C1 ZINC000084689329 KI Annotated Anodyne O=c1c(OC2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084689370 KI Annotated Anodyne CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCc4ccccc4C3)s2)cc1[N+](=O)[O-] ZINC000084689789 KI Annotated Bother CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)c2nc1oc2C ZINC000084689937 KI Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccc(Br)cc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690164 KI Annotated Mild CC(C)c1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N ZINC000084690203 KI Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(Cl)c6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690554 KI Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccc(Cl)cc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690555 KI Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccccc6Br)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690556 KI Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(Br)c6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690557 KI Annotated Mild CO[C@H](C(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)[C@H](OC)c2ccccc2)[C@H]3C1)OCO5)c1ccccc1 ZINC000084690638 KI Annotated Anodyne CO[C@@H](C(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)[C@H](OC)c2ccccc2)[C@H]3C1)OCO5)c1ccccc1 ZINC000084690639 KI Annotated Anodyne COc1cccc([C@H]2O[C@H](CCC(=O)N3CCO[C@@H](C(=O)O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC ZINC000084691020 KI Annotated Anodyne Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1 ZINC000084704794 KI Annotated Anodyne COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)/C(O)=N/S(=O)(=O)N(C)CCN2CCN(CC2)C1=O ZINC000084704837 KI Annotated Anodyne CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084704977 KI Annotated Anodyne CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(S(N)(=O)=O)c(Cl)cc1Cl ZINC000084705744 KI Annotated Mild COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084706505 KI Annotated Anodyne CCCN(CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084706918 KI Annotated Anodyne CCCN(CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084706920 KI Annotated Anodyne O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(I)cc2s1 ZINC000084706939 KI Annotated Anodyne Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc[nH]c(=O)n1 ZINC000084709040 KI Annotated Anodyne COc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC ZINC000084709180 KI Annotated Anodyne CC(=O)N1N=C2N(Cc3ccccc3)C(=O)c3c(sc(C(N)=O)c3C)N2[C@@H]1c1ccc(Br)cc1 ZINC000084709920 KI Annotated Anodyne CC(=O)N1N=C2N(Cc3ccccc3)C(=O)c3c(sc(C(N)=O)c3C)N2[C@H]1c1ccc(Br)cc1 ZINC000084709922 KI Annotated Anodyne COc1cc(-c2nnc(SCC(=O)c3ccccc3C)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC ZINC000084710009 KI Annotated Anodyne Cn1c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc(-c2ccc(O)cc2)c(C#N)c1=O ZINC000084710046 KI Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@@H]4C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000084710373 KI Annotated Mild Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)N[S@@](=O)C(C)C)n2Cc1cc([N+](=O)[O-])ccc1F ZINC000084710609 KI Annotated Bother Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)N[S@](=O)C(C)C)n2Cc1cc([N+](=O)[O-])ccc1F ZINC000084710611 KI Annotated Bother COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(F)cccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C ZINC000084711074 KI Annotated Mild CN1CCCCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)/C(O)=N/S1(=O)=O ZINC000084711658 KI Annotated Anodyne COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)/C(O)=N/S(=O)(=O)N(C)CCN(C)CCNC1=O ZINC000084711663 KI Annotated Anodyne COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)/C(O)=N/S(=O)(=O)N2CCN(CCNC1=O)CC2 ZINC000084711665 KI Annotated Anodyne Nc1ccc(Cn2cc(-c3c(Cc4cccc5ccccc45)cc(=O)n4c3SC[C@H]4C(=O)O)nn2)cc1 ZINC000084711966 KI Annotated Clean O=C(O)[C@@H]1CSc2c(-c3cn([C@H](CO)Cc4ccccc4)nn3)c(Cc3cccc4ccccc34)cc(=O)n21 ZINC000084711970 KI Annotated Anodyne COc1cc(-c2nnc(SCc3ccccc3)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC ZINC000084712119 KI Annotated Anodyne COc1cc(-c2nnc(SCC(=O)c3ccc(F)c(F)c3)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC ZINC000084712332 KI Annotated Anodyne CCn1cc(-c2c(Cc3cccc4ccccc34)c(Br)c(=O)n3c2SC[C@H]3C(=O)O)nn1 ZINC000084712561 KI Annotated Anodyne COc1ccc2c(c1)OCC(=O)N(C)CCOCCN(C)S(=O)(=O)/N=C(\O)c1ccc3c(C4CCCCC4)c-2n(C)c3c1 ZINC000084713252 KI Annotated Anodyne O=C(O)[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)c(CO)c(=O)n21 ZINC000084713567 KI Annotated Anodyne N/C(=N\S(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)c(Cl)cc1SCc1ccccc1)NO ZINC000084714412 KI Annotated Mild Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1nccc(=O)[nH]1 ZINC000084714615 KI Annotated Anodyne Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(=O)[nH]cn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1 ZINC000084722844 KI Annotated Anodyne O=C(CSc1nc(-c2ccc(O)cc2)c(C(=O)O)c(=O)[nH]1)Nn1c(COc2ccc(Cl)cc2Cl)nc2ccccc2c1=O ZINC000084723601 KI Annotated Anodyne Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(C#N)ccc1F ZINC000084724257 KI Annotated Mild COc1ccccc1[C@@H]1[C@H](Oc2ccccc2)C(=O)N1CCn1cnc2c(NCc3ccccc3)ncnc21 ZINC000084724559 KI Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@]23C(=O)O[C@@]4(CC[C@]12C)C[C@@H]1CCC(=O)C(C)(C)[C@@H]1CC[C@H]43 ZINC000084724677 KI Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C\NCC1CCCCC1)C(=O)N2 ZINC000084725332 KI Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C\NCCC(C)(C)C)C(=O)N2 ZINC000084725346 KI Annotated Anodyne Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1 ZINC000084726606 KI Annotated Anodyne CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1 ZINC000084727208 KI Annotated Anodyne COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2CN)ccc1OCc1ccccc1 ZINC000084728784 KI Annotated Mild COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2CN)ccc1OCc1ccccc1 ZINC000084728799 KI Annotated Mild Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084729121 KI Annotated Anodyne COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCN(C)CCc4ccccn4)c3)nc2)cn1 ZINC000084730610 KI Annotated Anodyne Cn1cc(C#N)cc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084732562 KI Annotated Mild C=CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084732567 KI Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084732571 KI Annotated Mild CC(=O)O[C@@H]1C[C@H](N2C[C@H](C(C)C)C2=O)[C@H](O)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]([C@H](C)N(C)C)[C@@]4(C)C[C@@H](OC(=O)CC(C)C)[C@@H]3[C@@]12C ZINC000084733188 KI Annotated Anodyne COc1cc(COC(=O)C(C)C)c(-c2c(COC(=O)C(C)C)cc(OC)c3c2OCO3)c2c1OCO2 ZINC000084739511 KI Annotated Anodyne CCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccccc1 ZINC000084741446 KI Annotated Anodyne C#C[C@H](C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084741574 KI Annotated Mild C#C[C@@H](C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084741576 KI Annotated Mild CC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084741578 KI Annotated Mild CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H]5OC(C)(C)O[C@H]5[C@]4(C)[C@H]3CC[C@]12C ZINC000084742540 KI Annotated Anodyne CC1=C(COC(C)(C)OC=O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000084757581 KI Annotated Mild N=C/C(=C(/OC1CCCC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)Nc2ccccc2)CC1 ZINC000084758159 KI Annotated Anodyne COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)c(C)c4)=C(c4ccc(O)c(C)c4)[C@@H]2[S@@]3=O)cc1 ZINC000084758527 KI Annotated Anodyne COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)c(C)c4)=C(c4ccc(O)c(C)c4)[C@@H]2[S@]3=O)cc1 ZINC000084758528 KI Annotated Anodyne CCOP(=O)(OCC)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1 ZINC000084758610 KI Annotated Anodyne C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(C(C)=O)CC1 ZINC000084758803 KI Annotated Mild Cc1cc(S(=O)(=O)N/C(=N/S(=O)(=O)c2cc(Cl)sc2Cl)[n+]2ccc(N(C)C)cc2)c(S)cc1Cl ZINC000008576117 KI Annotated Mild COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]23)cc1 ZINC000008585576 KI Annotated Anodyne O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000008585594 KI Annotated Anodyne Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c(C)c1 ZINC000008592957 KI Annotated Anodyne COc1ccc(CO[C@H]2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)[C@@H](CO)[C@H](CO)[C@@H]5CC[C@@H]24)cc1 ZINC000008607767 KI Annotated Anodyne C/C(CCC(=O)OC[C@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000008626976 KI Annotated Mild CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=NC(=O)c1c(-c2ccccc2Cl)noc1C ZINC000008648272 KI Annotated Anodyne Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1 ZINC000008670942 KI Annotated Anodyne CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)NC[C@@H]3CCCO3)C2=N)c1 ZINC000008671163 KI Annotated Anodyne CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c([C@@H](C(C)=O)C(=O)O)c(Br)c(O)c(O)c12 ZINC000008671627 KI Annotated Clean CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c([C@H](C(C)=O)C(=O)O)c(Br)c(O)c(O)c12 ZINC000008671628 KI Annotated Clean C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H]([C@H](OC(C)=O)C(=O)OC)[C@]21C ZINC000008674139 KI Annotated Mild C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@]21C ZINC000008674140 KI Annotated Mild C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@]21C ZINC000008674141 KI Annotated Mild C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]21C ZINC000008674142 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000008679846 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000008679874 KI Annotated Mild CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/Cc3ccccc3)OC(=O)N2C1=O ZINC000008679888 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000008679889 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N=C(O)[C@H]12 ZINC000008679893 KI Annotated Mild COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCn4cc([N+](=O)[O-])nc4C)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008680129 KI Annotated Bother Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3cccc(C)c3)Cc3ccccc3)CC2)cc1 ZINC000008680161 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@@H](COCc3cccc(C)c3)Cc3ccccc3)CC2)cc1 ZINC000008680162 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@@H](COCc3ccc(C(F)(F)F)cc3)C(C)C)CC2)cc1 ZINC000008680221 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccc(C(F)(F)F)cc3)C(C)C)CC2)cc1 ZINC000008680222 KI Annotated Anodyne C[C@@H]1C[C@]2(OC[C@]3(C)O[C@@H]32)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000008681672 KI Annotated Anodyne in-vitro biogenic COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1 ZINC000008681905 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1 ZINC000008681907 KI Annotated Anodyne COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(C)C ZINC000008681910 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1)C(=O)OC ZINC000008681916 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1 ZINC000008681920 KI Annotated Anodyne COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1)C(C)C ZINC000008681921 KI Annotated Anodyne COC(=O)[C@@H](NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1)C(C)C ZINC000008681962 KI Annotated Anodyne aggregator COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000008681990 KI Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1 ZINC000008681995 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2)C(=O)OC ZINC000008682004 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(=O)OC ZINC000008682005 KI Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1)C(=O)OC ZINC000008682058 KI Annotated Anodyne COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000008682082 KI Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCc2ccccc2)C3=C1 ZINC000008682243 KI Annotated Clean COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(/N=C(\S)Nc3cccc(S(=O)(=O)N(C)C)c3)c2)cc1 ZINC000008686744 KI Annotated Mild C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000008686816 KI Annotated Clean aggregator C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000008686819 KI Annotated Clean aggregator OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1 ZINC000008687153 KI Annotated Clean OCCN(CCO)c1ccc(C(c2ccccc2Cl)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1 ZINC000008687154 KI Annotated Clean COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008692095 KI Annotated Anodyne CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)C1 ZINC000008693889 KI Annotated Anodyne CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)C1 ZINC000008693890 KI Annotated Anodyne NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1C[C@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/Sc1ccccc1 ZINC000008694116 KI Annotated Anodyne NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl ZINC000008774783 KI Annotated Anodyne NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1C[C@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl ZINC000008774787 KI Annotated Anodyne COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1 ZINC000008801837 KI Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1 ZINC000008801845 KI Annotated Mild CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008801858 KI Annotated Mild COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008829555 KI Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008829558 KI Annotated Anodyne COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21 ZINC000008829576 KI Annotated Anodyne COCC/N=C1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1[C@H]3C ZINC000008860367 KI Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000008860370 KI Annotated Mild COc1ccc(C2=CC3=C(Br)C(=O)[C@@](C)(OC(=O)c4cnc5ccccc5n4)C(=O)C3=CO2)cc1 ZINC000008860638 KI Annotated Mild COc1ccc(C2=CC3=C(Br)C(=O)[C@](C)(OC(=O)c4cnc5ccccc5n4)C(=O)C3=CO2)cc1 ZINC000008860639 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)N(C)C)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085487022 KI Annotated Anodyne C=C1[C@@H](O)C[C@H](CC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000085487066 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)N(C)C)CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000085487086 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)/C=C/c4ccccc4)CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000085487088 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)/C=C/c4ccccc4)CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000085487090 KI Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](C[C@H](CC=O)[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085488025 KI Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@@H]2Cc3cccc(c3)C[C@H]3C[C@@]4(C)C[C@@H](CC#C[C@@H](CCCC[C@@](O)(CC(=O)O)CN4)C2)N3)CC[C@H]1O ZINC000085488049 KI Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085488067 KI Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2OC(C)=O)C1(C)C ZINC000085488316 KI Annotated Mild in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC[C@H]3O[C@@H](Oc4cc(N[C@H](C)CCC(C)C)c(C(=O)O)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000085489702 KI Annotated Anodyne in-vitro biogenic CCCC[C@H](O)[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCC[C@H](O)CCC(=O)O)N[C@@H]([C@@](C)(O)Cc2ccc(O)cc2)CC#Cc2ccccc2CC1 ZINC000085490383 KI Annotated Mild in-vitro biogenic CCCC[C@H](O)[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)O)N[C@@H]([C@H](C)O)CC#Cc2ccccc2CC1 ZINC000085490595 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)C(C)=C([C@@H](O)[C@@H]2O)C1(C)C ZINC000085490734 KI Annotated Mild in-vitro biogenic C/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000085490811 KI Annotated Anodyne C=C1[C@@H](OC(=O)[C@H](O)[C@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000085491220 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C3=C(C)C(=O)C[C@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000085492431 KI Annotated Mild in-vitro biogenic CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2O)[C@H](O)C1 ZINC000085492520 KI Annotated Anodyne in-vitro biogenic CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@@H](Cc3ccnc(N)c3)[C@H](CNCC)[C@H]2O)[C@H](O)C1 ZINC000085492550 KI Annotated Anodyne in-vitro biogenic C=C(C)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@@H](O)[C@H](OC(=O)c3ccccc3)[C@]12C ZINC000085493344 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000085493411 KI Annotated Mild in-vitro biogenic CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C)C2(C)C ZINC000085493940 KI Annotated Anodyne in-vitro biogenic COC1=C[C@H]2[C@@H]3Cc4c(-c5c(OC)cc(O)c6c5C[C@H]5[C@@H]7C=C(OC)C(=O)C[C@@]67CCN5C)c(OC)cc(O)c4[C@]2(CCN3C)CC1=O ZINC000085504507 KI Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3[C@@H](CC3(c4ccccc4)CCCCC3)[C@@H]2C(=O)O)ccc1O ZINC000085505205 KI Annotated Mild in-vitro biogenic NCC[C@@H]1[C@@H](O)C[C@@H](C/C=C\[C@H](O)[C@H](O)C2CCC(O)CC2)[C@@H](Cc2cccc(CO)c2)CSSCc2ccccc2CC[C@@H]1[C@@H](O)C(=O)O ZINC000085505420 KI Annotated Reactive in-vitro biogenic CNC[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1)C(=O)O ZINC000085506720 KI Annotated Clean in-vitro biogenic CNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1)C(=O)O ZINC000085506734 KI Annotated Clean in-vitro biogenic O=C(/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1)O[C@H](Cc1cc(O)c(O)c(O)c1)C(=O)O ZINC000085506759 KI Annotated Clean in-vitro biogenic CCNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)c2ccc(-c3ccc(O)c(O)c3)cc12)C(=O)O ZINC000085506807 KI Annotated Clean in-vitro biogenic O=C(/C=C/c1cc(O)c(O)c2c1C=C1c3cc(O)c(O)cc3C[C@H](CO)[C@@H]3CCC[C@@H]2[C@@H]13)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000085506820 KI Annotated Clean in-vitro biogenic COc1cc(/C=C/C(=O)OCC(COC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000085507401 KI Annotated Anodyne in-man endogenous CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)c(Cc5cc(O)cc(CC6CCCC6)c5)cc4OC[C@H]31)OCO2 ZINC000085508044 KI Annotated Reactive in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](O)[C@@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000085508483 KI 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)C3=C(C)CC[C@H]([C@@H](OC(=O)[C@H](C)CC)[C@H]12)C3(C)C ZINC000085508687 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)CC(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085508689 KI Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@@H](CCc4ccccc4)C[C@@]45C[C@@H](C=C/C(=C\c6ccc(O)c(O)c6)C4=O)[C@@H]2[C@H]3O5)cc1O ZINC000085509470 KI 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]2OC[C@@H](CCc3ccccc3)C[C@@]3(C(=O)/C=C/c4cc(O)c(O)cc4CO)CC[C@@H]1[C@H]2O3 ZINC000085509526 KI 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]2OC[C@@H](CCc3ccccc3)C[C@@H](C(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H]2C1 ZINC000085509577 KI Annotated Mild in-vitro biogenic NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCCO)Nc2[cH-]ccn2)C[C@H]([C@H](O)[C@H](O)C2(O)CCCC2)N1 ZINC000085509781 KI Annotated Mild in-vitro biogenic NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@@H]2[C@@H]3c4cc5cc(CC=O)ccc5cc4C[C@H]2C=C[C@@H]3CC[C@H](N)CC[C@H](C=O)CCCO)Nc2[cH-]ccn2)C[C@H](CO)N1 ZINC000085509845 KI Annotated Mild in-vitro biogenic NC1=N[C@@H](/C(=C\C(=O)O)[C@@H](C[C@@H]2[C@@H]3c4cc5cc(CC=O)ccc5cc4C[C@H]2C=C[C@@H]3CC[C@H](N)CC[C@H](C=O)CCC(O)O)Nc2[cH-]ccn2)CCN1 ZINC000085509846 KI Annotated Mild in-vitro biogenic NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCCO)Nc2[cH-]ccn2)C[C@H](CO)N1 ZINC000085509858 KI Annotated Mild in-vitro biogenic NC1=N[C@@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCC(O)O)Nc2[cH-]ccn2)CCN1 ZINC000085509864 KI Annotated Mild in-vitro biogenic C[C@H](C=O)CC[C@H](N)CC[C@@H]1C=C[C@@H]2Cc3cc4ccc(CC=O)cc4cc3[C@H]1[C@H]2C[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@H](CCO)N=C(N)N ZINC000085509895 KI Annotated Mild in-vitro biogenic C[C@H](C=O)CC[C@H](N)CCC[C@@H]1c2cc3cc(CC=O)ccc3cc2C=C[C@H]1C[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@H](CCO)N=C(N)N ZINC000085509929 KI Annotated Mild in-vitro biogenic C[C@H](C=O)CC[C@H](N)CCC[C@@H]1c2cc3cc(CC=O)ccc3cc2CC[C@H]1C[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@H](CCO)N=C(N)N ZINC000085509932 KI Annotated Mild in-vitro biogenic C[C@H](C=O)CC[C@H](N)CCC[C@H](/C=C/c1ccccc1)CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N ZINC000085510221 KI Annotated Mild in-vitro biogenic CCCC[C@H](N)CCC[C@H](/C=C/c1cccc(CC=O)c1)CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N ZINC000085510223 KI Annotated Mild in-vitro biogenic NC(N)=NC/C(=C\C(=O)O)[C@@H](CC[C@@H](/C=C/c1ccccc1)CCC[C@H](N)CCCCCCO)Nc1[cH-]ccn1 ZINC000085510229 KI Annotated Mild in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CC8(CCCC8)C[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085510964 KI Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CCC[C@H]6COC[C@](CCCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O ZINC000085511110 KI Annotated Reactive in-vitro biogenic Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O ZINC000085511218 KI Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H]5CCC[C@H]6COC[C@@H](CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O ZINC000085511251 KI Annotated Reactive in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CCC[C@@H]5COC[C@@H](CCCO)[C@@H]54)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511418 KI Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CCC[C@@H]5COCC[C@@H]54)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511495 KI Annotated Anodyne in-vitro biogenic Cc1c(C(=O)CCc2ccccc2CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](C4(O)CCCC4)[C@@H](O)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O ZINC000085511542 KI Annotated Anodyne in-vitro biogenic CCCCC[C@@H]1C[C@@H]2CC#CO[C@@H]3[C@H](O[C@@H](Oc4cc(C(=O)O)cc5cc(C)c(C(C)=O)c(O)c45)[C@H](O)[C@H]3O)[C@@]1(O)CC2 ZINC000085511756 KI Annotated Mild in-vitro biogenic COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000085529897 KI Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5CCCCCCCCO)OC(=O)[C@H]5O[C@]54[C@@]24CC=C[C@@]13C(=O)[C@H]4O ZINC000085530393 KI Annotated Anodyne in-vitro biogenic CCCCCc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)C[C@@H]1CC[C@@H]2C(=O)OC[C@]45[C@H]2OC(C)(C)[C@H]4C(=O)[C@@H](O)[C@]3(C)[C@H]15 ZINC000085530441 KI Annotated Anodyne in-vitro biogenic CCCCCc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@]32CC=C[C@@]3(C(=O)[C@H]2O)C(C)(C)O[C@H]2CC(=O)OC[C@@]213 ZINC000085530448 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1c2c(ccc3c(CO)c(CCOCO)c(=O)oc23)O[C@]2(C)CC#CCc3cccc(c3)CCC(=C(C)C)C(=O)O[C@@H]12 ZINC000085531397 KI Annotated Mild in-vitro biogenic C/C(CO)=C1\CCc2ccc(cc2)CCCC(=O)O[C@@H]2c3c(ccc4cc(CCOCO)c(=O)oc34)OC(C)(C)[C@H]2OC1=O ZINC000085531407 KI Annotated Anodyne in-vitro biogenic O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2Oc1ccc2oc(CCc3ccccc3)cc(=O)c2c1 ZINC000085531494 KI Annotated Anodyne in-vitro biogenic O=c1cc(CCc2ccccc2)oc2c1[C@H](Oc1ccc3oc(CCc4ccccc4)cc(=O)c3c1)[C@@H](O)[C@H](O)[C@H]2O ZINC000085531496 KI Annotated Anodyne in-vitro biogenic COc1cc2oc(CCc3ccccc3)cc(=O)c2cc1O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@H]1O ZINC000085531500 KI Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)[C@@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cc(O)cc(O)c1C2=O ZINC000085532003 KI Annotated Anodyne in-man COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]5N4[C@H]3C[C@H]3CCC4=CC[C@@H](C)C[C@H]4[C@]53O)[C@H]2[C@@H]1C ZINC000085532203 KI Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]5N4[C@H]3CC[C@]5(O)[C@H]3C=CC[C@@H](C)C3)[C@H]2[C@@H]1C ZINC000085532317 KI Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CCCC(C)C)C[C@@H](Cc4ccccc4)C[C@H]3[C@H]2[C@@H]1CO ZINC000085532361 KI Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CC4CCCCC4)C[C@@H](Cc4ccccc4)C[C@H]3[C@H]2[C@@H]1CO ZINC000085532383 KI Annotated Anodyne in-vitro biogenic CC[C@H](O)[C@@H]1[C@@H]2CC[C@@H](c3ccccc3)[C@@H]2C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3C ZINC000085532411 KI Annotated Anodyne in-vitro biogenic CCCCCc1cccc(C[C@H]2C[C@@H]([C@@H](O)CC)N3CCC=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](CO)[C@@H]4[C@@H]3C2)c1 ZINC000085532427 KI Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@H]3CSSC[C@H]4CCC[C@@H]4C[C@H](O)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N34 ZINC000085532433 KI Annotated Reactive in-vitro biogenic CC(/C=C/C=C1/N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C ZINC000085537050 KI Annotated Anodyne in-man CC[C@@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@@]54[C@H]76)C[C@@H](C3)[C@@H]1O2 ZINC000085537064 KI Annotated Anodyne in-man O=C(CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)Nc1ccccc1[C@@H](Nc1ccccn1)[C@@H](c1ccccn1)[C@H](O)c1ccccc1 ZINC000085537138 KI Annotated Anodyne in-man CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)N(C)C)CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085539952 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)N(C)C)CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085539955 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)/C=C/c4ccccc4)CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085539958 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)/C=C/c4ccccc4)CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085539962 KI Annotated Anodyne in-vitro biogenic C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3C[C@@]4(O)OC[C@]3(C)C(=C4C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)CC[C@H]1OC(=O)/C=C\c1ccccc1 ZINC000085540360 KI Annotated Mild in-vitro biogenic C=C1[C@H]2[C@H](OC(C)=O)[C@]3(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@H]1OC(=O)C[C@@H](c1ccccc1)N(C)C)C3(C)C ZINC000085540376 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000085540528 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@@H](C3)[C@@H](O)[C@H]12 ZINC000085540561 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C\c1ccccc1 ZINC000085540589 KI Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3[C@@H]2C(=O)NCC(=O)c2ccc(O)cc2)ccc1O ZINC000085541166 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(CO)[C@@H](O)CC[C@@](C)(C3CCC4(CCCC4)CC3)[C@H]12 ZINC000085542342 KI Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@]2(C)C[C@@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C ZINC000085542385 KI Annotated Mild in-vitro biogenic CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13C[C@@]45CCC[C@@](C)(O1)[C@H]4[C@@](N)([C@@H]3C#CC2)[C@H](CO)CC5 ZINC000085543025 KI Annotated Mild in-vitro biogenic C=C(/C=C/C=C(/COCO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CNCC ZINC000085544283 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CN[C@H](CCNC)CCOC ZINC000085544324 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]23[C@H]4/C(=C(/C)C=O)[C@H](C=C[C@@]4(CCO)C=C[C@@]12O)C[C@]3(O)CCNC)CC/C=C(\C)CNCC ZINC000085544334 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CNCC ZINC000085544337 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C ZINC000085544354 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CNCC ZINC000085544406 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/COCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CNCC ZINC000085544412 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CNCC ZINC000085544470 KI Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C ZINC000085544486 KI Annotated Reactive in-vitro biogenic C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C ZINC000085545353 KI Annotated Anodyne COC(=O)C[C@@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@@H](CC(C)=O)C6)c(O)c3c(O)c2C(=O)O1 ZINC000085545704 KI Annotated Anodyne C[C@@]1([C@H](O)CO)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]34C[C@@]56CCC#C[C@H](O)[C@@]3(CC5)[C@@H](O)C[C@]21CC[C@H]4CC6 ZINC000085545928 KI Annotated Mild in-vitro biogenic C[C@]12CCC#C[C@H](O)[C@@]3(CC1)[C@@H](O)C[C@]1(C)C(=CC(=O)[C@@H]4[C@]56CCCC[C@@]41CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@H]3C2 ZINC000085545962 KI Annotated Mild in-vitro biogenic C[C@]12CCC#C[C@H](O)[C@@]3(CC1)[C@@H](O)C[C@]1(C)C(=CC(=O)[C@@H]4[C@]5(C)[C@H](CC[C@]41C)[C@@]1([C@H](O)CO)CCC[C@@H]5C[C@@H]1O)[C@H]3C2 ZINC000085545967 KI Annotated Mild in-vitro biogenic C[C@]12[C@@H]3C=CC[C@@]([C@H](O)CO)([C@@H](O)C3)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@]34C[C@]5(C)CC[C@@H]3CC[C@@]21C[C@H](O)[C@@]4(CO)CC5 ZINC000085545982 KI Annotated Mild in-vitro biogenic C[C@@]1([C@H](O)CO)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@]34C[C@]5(C)CC[C@@H]3CC[C@@]21C[C@H](O)[C@@]4(CO)CC5 ZINC000085545988 KI Annotated Mild in-vitro biogenic CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC(=O)[C@@H]4[C@]56CCCC[C@@]43CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@H]2C1 ZINC000085546003 KI Annotated Mild in-vitro biogenic C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cc(O)cc(CNC)c3)c1)[C@@]2(O)OC ZINC000085546270 KI Annotated Mild in-vitro biogenic COc1cc(OC)c2c(O)c3c(c(-c4c(O)cc5cc6c(c(O)c5c4OC)C(=O)C[C@](C)(O)O6)c2c1)O[C@@](C)(O)CC3=O ZINC000085546850 KI Annotated Anodyne in-man endogenous COc1cc(OC)c2c(O)c3c(c(-c4c(O)cc5cc6c(c(O)c5c4OC)C(=O)C[C@@](C)(O)O6)c2c1)O[C@@](C)(O)CC3=O ZINC000085546853 KI Annotated Anodyne in-man endogenous COc1cc(OC)c2c(O)c3c(c(-c4c(O)cc5cc6c(c(O)c5c4OC)C(=O)C[C@](C)(O)O6)c2c1)O[C@](C)(O)CC3=O ZINC000085546857 KI Annotated Anodyne in-man endogenous COc1cc(OC)c2c(O)c3c(c(-c4c(O)cc5cc6c(c(O)c5c4OC)C(=O)C[C@@](C)(O)O6)c2c1)O[C@](C)(O)CC3=O ZINC000085546859 KI Annotated Anodyne in-man endogenous CNC[C@H](C)CCC[C@H]1C[C@H]2[C@@H]3N[C@@H](CNC)CC[C@H]3C[C@@]34[C@@H](O)C[C@]5(C)CCC[C@@](O)(C5)[C@@H]3C[C@]24C1 ZINC000085547395 KI Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@@H]2C[C@@]34[C@@H](O)[C@@H]5C=C[C@H]6C[C@]5(C)C[C@](O)(C6)[C@@H]3C[C@@]43C[C@@H](CCC[C@@H](C)CNC)C[C@H]3[C@@H]2N1 ZINC000085547401 KI Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@@H]2C[C@@]34[C@@H](O)[C@@H]5C=C[C@H]6C[C@]5(C)C[C@](O)(C6)[C@@H]3C[C@@]43C[C@@H](CCC[C@H](C)O)C[C@H]3[C@@H]2N1 ZINC000085547406 KI Annotated Anodyne in-vitro biogenic O=Cc1ccc([C@@H](C2CCCC2)[C@H]2[C@@H]3C=C[C@@H]4N2[C@]4(O)[C@H]3[C@H]2CC[C@@H]3C[C@H](O)C4(CCCC4)[C@@H]3N2)cc1 ZINC000085547708 KI Annotated Anodyne in-vitro biogenic CNCc1ccc(CO)c(C[C@@H]2CNC(N)=N[C@@]23CCCC2=C4C[C@H]5C[C@@H](CO)[C@@H](CCCO)[C@]4(CC2=O)[C@@]5(C)CCSSC3)c1 ZINC000085549210 KI Annotated Reactive in-vitro biogenic C[C@]12CCSSC[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@H]1[C@H](CCCO)C=C[C@H](C4=O)[C@@]512)CCNC(N)=N3 ZINC000085549356 KI Annotated Reactive in-vitro biogenic C[C@]12CCSSC[C@@]3(CCCC4=C5[C@H]6CC[C@](CO)(C[C@H]61)[C@H]1[C@H](CCCO)C=C[C@@H](C4=O)[C@@]512)CCNC(N)=N3 ZINC000085549363 KI Annotated Reactive in-vitro biogenic C[C@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@](CO)(C[C@H]61)[C@@H](CCCO)[C@@]52CC4=O)CCNC(N)=N3 ZINC000085549394 KI Annotated Reactive in-vitro biogenic C[C@]12CCSSC[C@]3(CCCC4=C5C[C@H]1C[C@@H](CO)[C@@H](CCCCO)[C@@]52CC4=O)CCNC(N)=N3 ZINC000085549409 KI Annotated Reactive in-vitro biogenic C[C@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@](CO)(C[C@H]61)[C@@H](CCCCO)[C@@]52CC4=O)CCNC(N)=N3 ZINC000085549414 KI Annotated Reactive in-vitro biogenic C[C@]12CCSSC[C@@]3(CCCC4=C5[C@H]6CC[C@](CO)(C[C@H]61)[C@H]1CC=C[C@@H](C4=O)[C@@]512)CCNC(N)=N3 ZINC000085549425 KI Annotated Reactive in-vitro biogenic CC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@](O)([C@]2(C)C[C@H](C)[C@@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]3O[C@@](O)(CC(=O)O)[C@H](C)C[C@@H]3C)O2)O1 ZINC000085551392 KI Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2O ZINC000085556990 KI Annotated Mild CO[C@H]1/C=C/C=C/C=C/C[C@@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000085557291 KI Annotated Mild COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)C[C@](C)(O)O6)c2c1)O[C@@](C)(O)CC3=O ZINC000085558121 KI Annotated Anodyne in-man endogenous COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)C[C@@](C)(O)O6)c2c1)O[C@@](C)(O)CC3=O ZINC000085558132 KI Annotated Anodyne in-man endogenous COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)C[C@](C)(O)O6)c2c1)O[C@](C)(O)CC3=O ZINC000085558136 KI Annotated Anodyne in-man endogenous COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)C[C@@](C)(O)O6)c2c1)O[C@](C)(O)CC3=O ZINC000085558138 KI Annotated Anodyne in-man endogenous CCC(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C ZINC000085560594 KI Annotated Anodyne COc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@@](C)(O)CC3=O ZINC000085561529 KI Annotated Anodyne COc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)C[C@@](C)(O)C6)c2c1)C[C@](C)(O)CC3=O ZINC000085561533 KI Annotated Anodyne COc1cc([C@H]2Oc3ccc4c(=O)c5c(O)cc6c(c5n(C)c4c3O[C@@H]2CO)C=CC(C)(C)O6)cc(OC)c1O ZINC000085561848 KI Annotated Bother COc1cc([C@H]2Oc3ccc4c(=O)c5c(O)cc6c(c5n(C)c4c3O[C@H]2CO)C=CC(C)(C)O6)cc(OC)c1O ZINC000085561852 KI Annotated Bother CO[C@H]1C[C@@H](O)[C@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2c(Cl)c(C)n(N=C(C)C)c(=O)c2c1O)C[C@H]5OCO4 ZINC000085562738 KI Annotated Mild CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]12C ZINC000085564076 KI Annotated Anodyne O=c1cc(CCc2ccccc2)oc2c1[C@H](Oc1ccc3oc(CCc4ccccc4)cc(=O)c3c1)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000085566893 KI Annotated Anodyne CNC[C@H](Oc1cc(O)c2c3c1CCc1c-3c(cc3c1[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3)N[C@H]2O)c1cccc(CO)c1 ZINC000085567505 KI Annotated Clean in-vitro biogenic COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OCc3cccc(CO)c3)cc(O)c(c2-5)[C@@H](O)N4)cc(OCCCO)c1O ZINC000085567508 KI Annotated Clean in-vitro biogenic CCNCOc1cc(OC)c2c3c1[C@H](CNC)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567524 KI Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c3c1CNc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4 ZINC000085567537 KI Annotated Anodyne in-vitro biogenic CCN[C@H](CCCO)Oc1cc(OC)c2c3c1CNc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567540 KI Annotated Anodyne in-vitro biogenic CCN[C@H](CCCO)Oc1cc(OC)c2c(c1)-c1c(O)cc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567544 KI Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c3c1CNc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567547 KI Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c(c1)-c1c(O)cc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567565 KI Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c3c1CCc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567576 KI Annotated Anodyne in-vitro biogenic CCN[C@H](CCCO)Oc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567590 KI Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO3 ZINC000085567591 KI Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(OCCCO)c(c2-5)CN4)cc(OC)c1O ZINC000085567599 KI Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567604 KI Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2COc3ccc4c(c3[C@H]2O)CCc2c(OC)cc(OCCCO)cc2-4)cc(OC)c1O ZINC000085567634 KI Annotated Anodyne in-vitro biogenic CNCO[C@]1(CNCNC[C@@](C)(O)CC(C)C)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567920 KI Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=C[CH+]N=5)C4)C[C@@]2(CNCNC[C@H](C)O)OCNC2CCCC2)ccc1O ZINC000085567944 KI Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C(CNC)=C2 ZINC000085567945 KI Annotated Mild in-vitro biogenic CNCO[C@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C=C2 ZINC000085567957 KI Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C(CNC)=C2 ZINC000085567968 KI Annotated Mild in-vitro biogenic CNCO[C@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C=C2 ZINC000085567992 KI Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C=C2 ZINC000085567993 KI Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085568003 KI Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3c(c4c(c5c3CC[C@@H](CO)O5)-c3ccc(O)c5c3[C@H](C4)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C=C5)C[C@H]2O)cc(CCCO)c1O ZINC000085568012 KI Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085568041 KI Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OCCO)c3c2C[C@H]2c4c-3ccc(O)c4C=C[C@@H]2c2ccc3c(c2)=C[CH+]N=3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568078 KI Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@H]2c3c-4ccc(O)c3C=C[C@@H]2c2ccc3c(c2)=C[CH+]N=3)ccc1O ZINC000085568108 KI Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OCCO)c4c5c3[C@@H](C#CC[C@@H]([n+]3cc[nH]c3)C[C@H]5Cc3cc(O)ccc3-4)[C@H]2O)ccc1O ZINC000085568133 KI Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OC)c3c2C[C@@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568153 KI Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)cc(CCCO)c1O ZINC000085568155 KI Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3c4c(c5c(c3C[C@H]2O)[C@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-5)OCCC4)ccc1O ZINC000085568167 KI Annotated Anodyne in-vitro biogenic COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)[C@@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-4)cc(CCCO)c1O ZINC000085568173 KI Annotated Anodyne in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OC)c3c2[C@@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568177 KI Annotated Anodyne in-vitro biogenic COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)ccc1O ZINC000085568201 KI Annotated Mild in-vitro biogenic CCNCc1cc(O)c(OCCNC)cc1[C@H]1Oc2c(ccc3c2CCc2cc(O)cc(OC)c2-3)[C@@H]1COC(C)=O ZINC000085568441 KI Annotated Anodyne in-vitro biogenic CCNCc1cc(O)c(OC)cc1[C@H]1Oc2c(ccc3c2CCc2cc(O)cc(OCO)c2-3)[C@@H]1COC(C)=O ZINC000085568446 KI Annotated Anodyne in-vitro biogenic CNCCOc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)ccc1O ZINC000085568466 KI Annotated Anodyne in-vitro biogenic CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)O[C@H](C(CO)CO)CC4)cc(Cc2cccc(O)c2)c1O ZINC000085569367 KI Annotated Anodyne in-vitro biogenic CC(C)Cc1cc(-c2oc3cc(O)cc(OCC(CO)CO)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O ZINC000085569375 KI Annotated Anodyne in-vitro biogenic CNCc1cccc(Cc2cc(-c3oc4cc(O)cc(OCCO)c4c(=O)c3O)cc(CC(C)C)c2O)c1 ZINC000085569403 KI Annotated Anodyne in-vitro biogenic CNC[C@H](O)c1cc(O)cc([C@@H]2C#C[C@H]3CC(=O)Oc4cc(O)c(cc43)C[C@H]3OC(=O)/C(=C\[C@H](O)Cc4cccc(c4)C[C@@H]4C[C@H](CCC4=O)[C@]3(C)O)C2)c1 ZINC000085571624 KI Annotated Mild in-vitro biogenic C/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O ZINC000085571700 KI Annotated Mild in-vitro biogenic C/C=C1/C[C@@H](c2cc(O)cc(CO)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O ZINC000085571703 KI Annotated Mild in-vitro biogenic CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000085573828 KI Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000085573832 KI Annotated Mild CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](CNC(=N)NC)C[C@@]34CC[C@H]([C@H](O)CO)C4)s2)s1 ZINC000085592334 KI Annotated Mild in-vitro biogenic CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H](CNC(=N)NC)[C@@H]4C=c5ccc(CNC)cc5=C[C@@H]34)s2)s1 ZINC000085592335 KI Annotated Mild in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)C4(CCCC4)C[C@@]4(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000085592383 KI Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSSCNc2cc(ccn2)C2(CCCC2)[C@H]2CC[C@]3(CO)O[C@@H](O4)[C@H](O)[C@@]2(O)[C@@H]3O)C(O)=C1 ZINC000085592397 KI Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSS[C@H]2Nc3nccc5c3C3=C2CC=C3[C@@H]2CCC[C@]52C[C@@]2(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]2O)C(O)=C1 ZINC000085592400 KI Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSS[C@@H]2CC3=C[C@H]5CCC[C@@]5(C[C@@]5(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]5O)c4ccnc(c43)N2)C(O)=C1 ZINC000085592401 KI Annotated Reactive in-vitro biogenic Nc1cc([C@]2(C[C@@]3(O)[C@@H](O)[C@H](Oc4cccc5c4C(=O)[C@@H]4C(O)=CC(Cc6cccc(CO)c6)=C[C@@H]4C5=O)O[C@H](CO)[C@H]3O)CCC3(CCCC3)C2)ccn1 ZINC000085592403 KI Annotated Clean in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)CC[C@@]4(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]4O)C(O)=CC(CC3CCCCC3)=C[C@H]12 ZINC000085592408 KI Annotated Reactive in-vitro biogenic Nc1cc(C2(C[C@@]3(O)[C@@H](O)[C@H](Oc4cccc5c4C(=O)[C@@H]4C(O)=CC(CC6CCCCC6)=C[C@@H]4C5=O)O[C@H](CO)[C@H]3O)CCCC2)ccn1 ZINC000085592418 KI Annotated Clean in-vitro biogenic COc1cc2c3c(O)c(c4c(c3c1)C=C[C@H]1CCC[C@H]41)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4C=CC=C[C+]4N=C3)O[C@H](O2)[C@@]1(O)CO ZINC000085592448 KI Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c4c(c3c1)CC[C@@H]1CCC[C@H]41)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4C=CC=C[C+]4N=C3)O[C@H](O2)[C@@]1(O)CO ZINC000085592449 KI Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4C=CC=C[C+]4N=C3)O[C@H](O2)[C@@]1(O)CO ZINC000085592450 KI Annotated Mild in-vitro biogenic CNCC1=CC2=C(COC[C@H]3O[C@@H]4Oc5cc(OC)cc6cc(C7CCCC7)c(c(O)c56)C(=O)CN5Cc6c(cccc6C5=O)CC#CO[C@@H]([C@@H]3O)[C@H]4O)C=N[C+]2C=C1 ZINC000085592454 KI Annotated Mild in-vitro biogenic COc1cc(O[C@H]2O[C@H](COCC3=C4C=CC=C[C+]4N=C3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C3CCCC3)cc2c1 ZINC000085592475 KI Annotated Mild in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592592 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592593 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592597 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592598 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592599 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592607 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592610 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592612 KI Annotated Clean in-vitro biogenic CCN[C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592613 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592614 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592616 KI Annotated Clean in-vitro biogenic CCN[C@@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592617 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@]1(c3ccnc(N)c3)CCCN=C(NC)N1)C(=O)c1ccccc1C2=O ZINC000085592624 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C[C@@H](CC)C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592625 KI Annotated Clean in-vitro biogenic CCN[C@H]1CC[C@@H](CC)C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592626 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C[C@@H](CC)C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592627 KI Annotated Clean in-vitro biogenic CCN[C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592629 KI Annotated Clean in-vitro biogenic CCN[C@@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592630 KI Annotated Clean in-vitro biogenic CCN[C@@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592632 KI Annotated Clean in-vitro biogenic C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)[C@H](Cc1ccccc1)c1ccc(CO)cc1)C(=O)c1ccccc1C2=O ZINC000085592636 KI Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@]1(c3ccnc(N)c3)CCCN=C(NC)N1)C(=O)c1ccccc1C2=O ZINC000085592647 KI Annotated Clean in-vitro biogenic CCCC[C@H](CNCCC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592656 KI Annotated Clean in-vitro biogenic CCCC[C@H](CNCCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592659 KI Annotated Clean in-vitro biogenic CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@]1(c3ccnc(N)c3)CCCN=C(NC)N1)C(=O)c1ccccc1C2=O ZINC000085592664 KI Annotated Clean in-vitro biogenic CCCCC[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592668 KI Annotated Clean in-vitro biogenic CCCCC[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592669 KI Annotated Clean in-vitro biogenic CCCCCCOC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592674 KI Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592680 KI Annotated Clean in-vitro biogenic CCCC[C@H](CNC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592684 KI Annotated Clean in-vitro biogenic COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@H](Cc1ccc(O)cc1)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592723 KI Annotated Clean in-vitro biogenic CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@H]1O)[C@H](CCCOC)O2 ZINC000085592934 KI Annotated Anodyne in-vitro biogenic CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)[C@H](CCCOC)O2 ZINC000085592950 KI Annotated Anodyne in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3C=O)c(O)c1C2=O ZINC000085593238 KI Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCC4)c3C=O)c(O)c1C2=O ZINC000085593253 KI Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCC4)c3)c(O)c1C2=O ZINC000085593305 KI Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c(O)c1C2=O ZINC000085593368 KI Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593398 KI Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c(O)c1C2=O ZINC000085593406 KI Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593418 KI Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c(O)c1C2=O ZINC000085593430 KI Annotated Clean in-vitro biogenic C[C@@]1(CC2=Cc3ccccc3CC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593523 KI Annotated Anodyne in-vitro biogenic C[C@@]1(Cc2ccc3ccccc3c2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593528 KI Annotated Anodyne in-vitro biogenic C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593537 KI Annotated Anodyne in-vitro biogenic COCCc1cc(CC[C@]2(C)Oc3cc4oc([C@H](O)Cc5ccccc5)cc(=O)c4c(O)c3C[C@H]2O)ccc1N ZINC000085593542 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(C[C@H](O)CC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593856 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(C[C@H](O)CC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593859 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(C[C@@H](CO)C[C@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593869 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(C[C@@H](CO)C[C@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593873 KI Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@]2(O[C@@H]2CCc2cc(N)nc(-c3ccnc(N)c3)c2)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C ZINC000085593915 KI Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@@]2(O[C@@H]2CCc2cc(N)nc(-c3ccnc(N)c3)c2)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C ZINC000085593917 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]4=CC5=CC=NC5=C4)c2)c1)C3 ZINC000085593931 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]4=CC5=CC=NC5=C4)c2)c1)C3 ZINC000085593934 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]4=CC5=CC=NC5=C4)c2)c1)C3 ZINC000085593944 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]4=CC5=CC=NC5=C4)c2)c1)C3 ZINC000085593946 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]4=CC5=CC=NC5=C4)c2)c1)C3 ZINC000085593961 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]4=CC5=CC=NC5=C4)c2)c1)C3 ZINC000085593964 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2ccnc(N)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31 ZINC000085594038 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2ccnc(N)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31 ZINC000085594040 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2Cc2cccc(C(N)N)c2)C2CCC(CC2)[C@@H]31 ZINC000085594051 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2Cc2cccc(C(N)N)c2)C2CCC(CC2)[C@@H]31 ZINC000085594053 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CC1(c2ccnc(N)c2)CCCC1)C3 ZINC000085594103 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CC1(c2ccnc(N)c2)CCCC1)C3 ZINC000085594104 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1Cc1cccc([C@@H](N)NCCC(C)C)c1)C3 ZINC000085594108 KI Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc([C@@H](N)NCCC(C)C)c1)C3 ZINC000085594112 KI Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSC3(CCCCC3)[C@H](CCC(C)C)NCCO2)[C@]2(O)C[C@@H]3C=C[C@@H](O)[C@H](CO)[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594199 KI Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@@H](c3ccc(NO)cc3)C=C[C@@]6(O)C[C@](CO)(N=C(N)N)CSS[C@@H]4CO)O[C@@H]21 ZINC000085594327 KI Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)[C@@H](O)C[C@](CO)(N=C(N)N)CSS[C@H]4CO)O[C@@H]21 ZINC000085594339 KI Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@H](c2ccc(NO)cc2)C=C[C@@]5(O)C[C@@](CO)(N=C(N)N)CSSC3)O1 ZINC000085594347 KI Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)CC[C@@]5(O)C[C@](CO)(N=C(N)N)CSSC3)O1 ZINC000085594348 KI Annotated Reactive in-vitro biogenic CC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)C[C@@H](C(C)(C)O)O4)CSSC[C@@](CO)(N=C(N)N)C[C@H]2O ZINC000085594381 KI Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@@H](O)C2(CCCC2)[C@H](N=C(N)N)CSSC3)O1 ZINC000085594401 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@@H]4C(=O)C=C[C@H]5[C@H]([C@@H]3N5C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2)[C@H]4NC ZINC000085594527 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]34 ZINC000085594534 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2 ZINC000085594540 KI Annotated Reactive in-vitro biogenic C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2 ZINC000085594556 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]34 ZINC000085594566 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3[C@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2 ZINC000085594570 KI Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594582 KI Annotated Reactive in-vitro biogenic C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3cc(C4(CCO)CCCC4)c(=O)oc3cc2O1 ZINC000085594625 KI Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(N)ncc2CC(=O)N2CCC2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2 ZINC000085594633 KI Annotated Anodyne in-vitro biogenic C/C=C(\CCO)C(=O)O[C@@]1(C)Cc2ccccc2[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2 ZINC000085594640 KI Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@H](c2cc(N)ncc2CC(=O)N2CCC2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594642 KI Annotated Anodyne in-vitro biogenic C/C=C(\CCO)C(=O)O[C@@]1(C)Cc2ccccc2[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594655 KI Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1 ZINC000085594710 KI Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCCCC1)C5)=N[CH+]C=4 ZINC000085594772 KI Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c4c2OC[C@H](CO)CCc2cc5c(cc2[C@@H]2C/C(=C\4C(C=O)=C(C(=O)OCC)O3)CCC2=O)=C[CH+]N=5)O1 ZINC000085594803 KI Annotated Reactive in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]2c4ccnc(N)c4[C@@H](CCc4ccc(O)cc4[C@H]2CO)C[C@@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595094 KI Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](c2ccnc(N)c2)[C@@](CO)(c2cccc(O)c2)C#CC[C@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595117 KI Annotated Mild in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](c2ccnc(N)c2)[C@@](CO)(c2cccc(O)c2)C#CC[C@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595129 KI Annotated Mild in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](c2ccnc(N)c2)[C@@H](c2cccc(O)c2)C#CC[C@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595133 KI Annotated Mild in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](Cc2cccc(O)c2)c2ccnc(N)c2CC[C@@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595135 KI Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c([C@@H](c3ccnc(N)c3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595146 KI Annotated Anodyne in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595164 KI Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c([C@@H](c3ccnc(N)c3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595167 KI Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2C2=CCC4=C2[C@H](Cc2cnc(N)cc2C4)[C@]1(C)O3 ZINC000085595195 KI Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2C2=CCC4=C2[C@H](Cc2cnc(N)cc2C4)[C@]1(C)O3 ZINC000085595207 KI Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595212 KI Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595219 KI Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@@H](c3ccnc(N)c3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595228 KI Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595229 KI Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595252 KI Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595260 KI Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C1(Cc2ccc(N)nc2)CCCC1 ZINC000085595272 KI Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(NCC)nc1 ZINC000085595278 KI Annotated Anodyne in-vitro biogenic C/C=C(\C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C)C1CCCC1 ZINC000085595304 KI Annotated Anodyne in-vitro biogenic CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)CCc1ccccc1 ZINC000085595423 KI Annotated Anodyne in-vitro biogenic COc1cc(C[C@@H]2[C@H](O)CSS[C@@H](CCO)c3cc(O)c(O[C@H]4CCC[C@@H](CCCO)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O ZINC000085595605 KI Annotated Reactive in-vitro biogenic COc1cc(C[C@@H]2[C@H](O)CSS[C@@H](CCO)c3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O ZINC000085595607 KI Annotated Reactive in-vitro biogenic CNC[C@H]1CC[C@@H](Oc2cc3c(cc2O)[C@H](CCO)SSC[C@H](O)[C@@H](Cc2cc(OC)c(O)c(OC)c2)[C@H](O)C[C@@H](OCO)CC3)C[C@H]1CCCO ZINC000085595611 KI Annotated Reactive in-vitro biogenic CNCC1CCC(Oc2cc3c(cc2O)[C@H](CCO)SSC[C@H](O)[C@@H](Cc2cc(OC)c(O)c(OC)c2)[C@H](O)C[C@@H](OCO)CC3)CC1 ZINC000085595615 KI Annotated Reactive in-vitro biogenic CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@H](C)[C@@H]2C[C@]1(O)NC(=O)O2 ZINC000085595629 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@H](C)[C@H]2C[C@]1(O)NC(=O)O2 ZINC000085595630 KI Annotated Anodyne CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@H]2C[C@]1(O)NC(=O)O2 ZINC000085595632 KI Annotated Anodyne COc1cc(C[C@@H]2[C@@H](O)CSS[C@@H](CCO)c3cc(O)c(OC4CCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O ZINC000085595635 KI Annotated Reactive in-vitro biogenic COc1cc(C[C@@H]2[C@@H](O)CSSCc3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O ZINC000085595637 KI Annotated Reactive in-vitro biogenic CNCC1CCC(Oc2cc3c(cc2O)CSSC[C@H](O)[C@H](Cc2cc(OC)c(O)c(OC)c2)[C@H](O)C[C@@H](OCO)CC3)CC1 ZINC000085595639 KI Annotated Reactive in-vitro biogenic COc1cc(C[C@@H]2[C@@H](O)CC[C@H]([C@H](CCc3ccc(O)c(OC4CCCCC4)c3)OCO)[C@H]2O)cc(OC)c1O ZINC000085595662 KI Annotated Anodyne in-vitro biogenic CC[C@H](Cc1ccc(O)c(OC2CCCCC2)c1)[C@@H](C[C@@H](O)[C@H](CO)Cc1cc(OC)c(O)c(OC)c1)OCO ZINC000085595682 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@@H](OCO)[C@H](CCO)Cc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O ZINC000085595699 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O[C@H]3CCC[C@H](CCCO)C3)c2)OCO)cc(OC)c1O ZINC000085595707 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OC)c1O ZINC000085595712 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O[C@@H]3CC[C@H](CCCO)C3)c2)OCO)cc(OC)c1O ZINC000085595715 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@@H](O)[C@H](CCO)Cc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O ZINC000085595736 KI Annotated Anodyne in-vitro biogenic COc1cc([C@H](CC(=O)C[C@H](OC(C)=O)[C@H](O)Cc2ccc(O)c(OCCO)c2)C2CCCCC2)ccc1O ZINC000085595801 KI Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](O)[C@H](CC(=O)C[C@@H](c2ccc(O)c(OC)c2)[C@H]2CCC[C@H](CCO)C2)OC(C)=O)ccc1O ZINC000085595817 KI Annotated Anodyne in-vitro biogenic COc1cc(C2(CC(=O)C[C@@H](CCc3ccc(O)c(OCCO)c3)OC(C)=O)CCCC2)ccc1O ZINC000085595844 KI Annotated Anodyne in-vitro biogenic CNC(=N)Nc1cccc(CC[C@H](CO)CCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OC)c2)c1 ZINC000085596191 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@H](C)CC[C@@]45[C@H](c4ccnc(N)c4)C=C[C@H]5C(=O)O)c3)O2)ccc1O ZINC000085596531 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@@H](C)CC[C@]4(CC(=O)O)Cc4ccnc(N)c4)c3)O2)ccc1O ZINC000085596555 KI Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3c2ccnc(N)c2)c1O ZINC000085596557 KI Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3c2ccnc(N)c2)c1O ZINC000085596563 KI Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O)[C@H]1[C@@H](C(=O)O)C=C[C@@H]1c1ccnc(N)c1 ZINC000085596592 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@@H](C)CC[C@@H]4Cc4ccnc(N)c4)c3)O2)ccc1O ZINC000085596594 KI Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@@H]2Cc2ccnc(N)c2)c1O ZINC000085596607 KI Annotated Anodyne in-vitro biogenic CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O ZINC000085596622 KI Annotated Anodyne in-vitro biogenic CCC[C@@H]1OC(=O)[C@@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O ZINC000085596630 KI Annotated Anodyne CCNC1(COc2cc([C@H]3O[C@@H](CCc4ccc(O)c(OC)c4)C[C@H](O)[C@@H]3CCO)cc(OC)c2O)CCCC1 ZINC000085596634 KI Annotated Anodyne in-vitro biogenic CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)C(=O)CCCC(=O)CCC[C@@H](CC)/C=C/C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O ZINC000085596642 KI Annotated Anodyne CCC[C@@H]1OC(=O)/C(C)=C/[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/C=C(\CO)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O ZINC000085596649 KI Annotated Anodyne CCN[C@H](CCCOC)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O ZINC000085596650 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O ZINC000085596652 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(O[C@@H]4CC[C@H](CC(=O)N5CCC5)C4)c3)O2)ccc1O ZINC000085596658 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(O[C@@H]4CC[C@H](CC=O)C4)c3)O2)ccc1O ZINC000085596670 KI Annotated Mild in-vitro biogenic CCC[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/[C@H]2O[C@@H](CC[C@@]2(O)COC)[C@@H](O)C[C@H](O)CNC1=O ZINC000085596694 KI Annotated Anodyne CC(=O)O[C@@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2C[C@@H](CCO)CO3)CCNCC1)[C@H](CC[C@H](C)O)CC[C@H](O)CCCO ZINC000085596713 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)[C@H](CC[C@H](C)O)CC[C@H](O)CCCO ZINC000085596726 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H](C[C@@H](OC(=O)[C@]12CCCC[C@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)[C@@H](CCCO)CC[C@H](C)O ZINC000085596730 KI Annotated Anodyne in-vitro biogenic COc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CC[C@H](C)O)CC[C@H](O)CCCO)OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)CCNCC2)ccc1O ZINC000085596736 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1 ZINC000085596754 KI Annotated Anodyne in-vitro biogenic CCC1(CC[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C2(Cc3ccc(O)c(OC)c3)CCNCC2)OC(C)=O)CCCC1 ZINC000085596799 KI Annotated Anodyne in-vitro biogenic COc1cc(CC2([C@H](OC(C)=O)C3([C@@H](CCC[C@H](C)O)OC(C)=O)CCCC3)CCNCC2)ccc1O ZINC000085596823 KI Annotated Anodyne in-vitro biogenic CCCC[C@H](CCCO)[C@H](C[C@@H](OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O ZINC000085596844 KI Annotated Anodyne in-vitro biogenic CNC[C@]12C[C@H](CC#COc3c(NC(=N)NC)cc(CC/C=C/C(=O)CCc4ccc(O)c(OC)c4)cc3O1)[C@H](C[C@H](O)OC)C2 ZINC000085596964 KI Annotated Mild in-vitro biogenic CNC[C@]12C[C@H](CC#COc3c(NC(=N)NC)cc(CC/C=C/C(=O)CCc4ccc(O)c(OC)c4)cc3O1)[C@H](CCOCNC[C@H](C)O)C2 ZINC000085596986 KI Annotated Mild in-vitro biogenic CNC[C@@]1(Oc2cc(CC/C=C/C(=O)CCc3ccc(O)c(OC)c3)cc(NC(=N)NC)c2O)CC[C@H](CCOCCCO)C1 ZINC000085597021 KI Annotated Mild in-vitro biogenic CNC[C@@]1(Oc2cc(CC/C=C/C(=O)CCc3ccc(O)c(OC)c3)cc(NC(=N)NC)c2O)CC[C@H](CCC(=O)O)C1 ZINC000085597035 KI Annotated Mild in-vitro biogenic CC[C@@H](CC=O)CC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=N)NC)c(O)c(OCO)c1 ZINC000085597058 KI Annotated Mild in-vitro biogenic CNCC1(Oc2cc(CC/C=C/C(=O)CCc3ccc(O)c(OC)c3)cc(NC(=N)NC)c2O)CCCC1 ZINC000085597063 KI Annotated Mild in-vitro biogenic CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=N)NC)c(O)c(OCO)c1 ZINC000085597086 KI Annotated Mild in-vitro biogenic C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1OC(C)=O ZINC000085600067 KI Annotated Mild C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@@H]3[C@@H]1OC(C)=O ZINC000085600070 KI Annotated Mild CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C4CCCC4)[C@H](CNC)NC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624232 KI Annotated Mild in-vitro biogenic CCN[C@@H](COc1cc(CCc2c[c-](CO)c(CCCCCCCN)[o+]2)ccc1O)[C+]1C=C([C@H](C)CNC[C@H](C)O)C=N1 ZINC000085624261 KI Annotated Mild in-vitro biogenic CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](NCC)[C+]3C=C([C@H](C)[C@H](CCCO)NC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624289 KI Annotated Mild in-vitro biogenic CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](NCC)[C+]3C=C([C@H](C)CNC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624297 KI Annotated Mild in-vitro biogenic C[C@H](O)CNC[C@H](C)C1=C[C+]([C@@H](O)COc2cc(CCc3c[cH-]c(CCCCCCCN)[o+]3)ccc2O)N=C1 ZINC000085624316 KI Annotated Mild in-vitro biogenic CCCCc1[o+]c(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)[C@H](CNC)NC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624326 KI Annotated Mild in-vitro biogenic CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](NCC)[C+]3C=C([C@H](C)[C@H](CNC)NC[C@H](C)O)C=N3)c2)[o+]1 ZINC000085624331 KI Annotated Mild in-vitro biogenic CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C)[C@H](CCCO)NC[C@H](C)O)C=N3)c2)[o+]1 ZINC000085624334 KI Annotated Mild in-vitro biogenic CC[C@@H](CCO)/C(=C/C(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](N=C(N)N)CC[C@H](COC)[C@H]2CCC(C)=O)CO ZINC000085624912 KI Annotated Mild in-vitro biogenic CCC/C(=C/C(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](N=C(N)N)C[C@H](CO)[C@@H](COC)[C@H]2CCC(C)=O)CO ZINC000085624959 KI Annotated Mild in-vitro biogenic CC[C@H](/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](N=C(N)N)CC[C@H](COC)C2)CCO ZINC000085625051 KI Annotated Mild in-vitro biogenic CC[C@H](/C=C/C(=O)CCc1cc(C[C@H](CCCN=C(N)N)COC)c(O)c(OC2CCCC2)c1)CCO ZINC000085625107 KI Annotated Mild in-vitro biogenic NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OC4CCNCC4)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625377 KI Annotated Clean in-vitro biogenic NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2CCCO)c2cc(O)c(O)c(OC3CCNCC3)c2)ccc1O ZINC000085625423 KI Annotated Clean in-vitro biogenic NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OC3CCNCC3)c2)ccc1O ZINC000085625442 KI Annotated Clean in-vitro biogenic COc1c(O)c(O)cc2c1CC[C@@H](Cc1ccccc1)[C@@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1 ZINC000085625446 KI Annotated Clean in-vitro biogenic COc1cc([C@H](CCc2ccccc2CCCO)C[C@@H](O)CC(=O)CCc2ccc(O)c(OCN)c2)cc(O)c1O ZINC000085625462 KI Annotated Clean in-vitro biogenic COc1cc([C@H](CCc2ccccc2)C[C@@H](O)CC(=O)CCc2ccc(O)c(OCN)c2)cc(O)c1O ZINC000085625502 KI Annotated Clean in-vitro biogenic COc1cc(CCC(=O)[C@H]([C@H](O)CCc2ccc(O)c3c2CCCO3)[C@@]2(c3ccnc(N)c3)CC[C@H](O)[C@H]2Cc2[cH-]ccn2)cc(O)c1O ZINC000085625649 KI Annotated Clean in-vitro biogenic COc1cc(CC[C@@H](O)[C@@H](Cc2cccc3c2[C@H](O)C=CO3)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625805 KI Annotated Clean in-vitro biogenic COc1cc(CC[C@@H](O)[C@@H](Cc2cccc(O)c2CO)C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)ccc1O ZINC000085625810 KI Annotated Clean in-vitro biogenic COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)C2(c3ccnc(N)c3)CCCC2)ccc1O ZINC000085625824 KI Annotated Clean in-vitro biogenic COCCC[C@@H](c1ccnc(N)c1)[C@H](C(=O)CCc1cc(O)c(O)c(OC)c1)[C@H](O)CCc1ccc(O)c(OC)c1 ZINC000085625838 KI Annotated Clean in-vitro biogenic COc1cc(CCC(=O)[C@H](Cc2cccc(O)c2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O ZINC000085625858 KI Annotated Clean in-vitro biogenic CC[C@@H](c1ccnc(N)c1)[C@H](C(=O)CCc1cc(O)c(O)c(OC)c1)[C@H](O)CCc1ccc(O)c(OC)c1 ZINC000085625871 KI Annotated Clean in-vitro biogenic COc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)ccc1O ZINC000085625875 KI Annotated Clean in-vitro biogenic COc1cc(CCC(=O)[C@H](Cc2ccccc2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O ZINC000085625893 KI Annotated Clean in-vitro biogenic COc1cc([C@@H]2CC(=O)C[C@H](O)[C@H](Cc3ccc(O)c(O)c3)CC#C[C@@H]2Cc2ccccc2)c(CO)cc1O ZINC000085626116 KI Annotated Mild in-vitro biogenic CC(C)[C@H]1CSSC[C@H]2[C@@H](C#CCC3(CCCC3)NCOc3c4cc(c5c3O[C@H](O)[C@H]2C5)CC[C@@H](O)CC(=O)CCc2ccc(O)c(OCO)c2C#CC4)/N=C(\N)N1 ZINC000085626309 KI Annotated Reactive in-vitro biogenic CC(C)[C@@H]1CSSC[C@H]([C@H]2Cc3c4cc(c(OCNC5CCCC5)c3O[C@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@H](O)CC4)C/N=C(\N)N1 ZINC000085626350 KI Annotated Reactive in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNCCC#C[C@H]1/N=C(\N)N[C@@H](C(C)C)CSSC[C@@H]1[C@H](CO4)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626368 KI Annotated Reactive in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@H]([C@@H]1CSSC[C@H](C(C)C)NC4=N[C@@H]1CCN4)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626408 KI Annotated Reactive in-vitro biogenic CNCOc1c2cc(c3c1OC[C@H]([C@@H]1C/N=C(\N)N[C@H](C(C)C)CSSC1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626432 KI Annotated Reactive in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCCC1)O[C@H](O)[C@@H](CC/N=C(\N)NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626451 KI Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1C/N=C(\N)N[C@H](C(C)C)CSSC1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626485 KI Annotated Reactive in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(cc(OCO)c1OCNCCCc1ccccc1)CC[C@@H](O)CC(=O)CC2 ZINC000085626655 KI Annotated Mild in-vitro biogenic CNCOc1c2cc(cc1OC1CCCC1)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626659 KI Annotated Mild in-vitro biogenic COc1cc2cc(c1OCNC1CCCCC1)CC#Cc1c(ccc(O)c1OC)CCC(=O)C[C@H](O)CC2 ZINC000085626675 KI Annotated Mild in-vitro biogenic CNC(=N)N[C@@](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)(CC[n+]1cc[nH]c1)Cc1ccc(O)cc1 ZINC000085626973 KI Annotated Anodyne in-vitro biogenic N=C(NC1CCCC1)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CC[n+]1cc[nH]c1 ZINC000085627010 KI Annotated Anodyne in-vitro biogenic COc1cc(CCC(=O)CC(=O)[C@@H]2C=Cc3nc[cH-]c3[C@H]2C[C@H](O)CCc2cccc(O)c2)ccc1O ZINC000085627058 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1CCc2cc(c(O)c(OC3CCCC3)c2)CN2C[C@@H](CC2=O)[C@@H](CCN=C(N)N)C/N=C(\N)NCSSCCCCCC[C@H](O)C1 ZINC000085627357 KI Annotated Reactive in-vitro biogenic COc1cc2cc(c1O)CN1C[C@@](Cc3ccnc(N)c3)(CC1=O)C[C@H](N=C(N)N)CSSCCCCCC[C@H](O)C[C@H](OC(C)=O)CC2 ZINC000085627386 KI Annotated Reactive in-vitro biogenic CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@H](CC2=O)C[C@@H](N=C(N)N)CSSCCCCCC[C@H](O)C1 ZINC000085627412 KI Annotated Reactive in-vitro biogenic COc1cc2cc(c1O)CN1C[C@@H](CC1=O)C[C@H](N=C(N)N)CSSCCCCC[C@@H]1CC[C@@](OC(C)=O)(CC2)C[C@H]1O ZINC000085627427 KI Annotated Reactive in-vitro biogenic CCCC[C@@H]1CC[C@](CCc2cc(CN3C[C@@H](CCN=C(N)N)CC3=O)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O ZINC000085627449 KI Annotated Mild in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCN=C(N)N)CC2=O)c(O)c2c1CC[C@H]1CCC[C@H]1O2)OC(C)=O ZINC000085627461 KI Annotated Mild in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCN=C(N)N)CC2=O)c(O)c2c1C=C[C@@H]1CCC[C@@H]1O2)OC(C)=O ZINC000085627465 KI Annotated Mild in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@](CCN=C(N)N)(Cc3ccccc3)CC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627495 KI Annotated Mild in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C(=O)C[C@@H](CCN=C(N)N)[C@@H]2CCC(C)C)c(O)c(OC)c1)OC(C)=O ZINC000085627512 KI Annotated Mild in-vitro biogenic COc1cc(CC[C@H](C[C@@H](O)CCCCC2CCCCC2)OC(C)=O)cc(CN2C[C@@H](CCN=C(N)N)CC2=O)c1O ZINC000085627559 KI Annotated Mild in-vitro biogenic CCC[C@H](CO)C[C@H](O)C[C@@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627586 KI Annotated Clean in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](Cc3ccnc(N)c3)CC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627636 KI Annotated Clean in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#C[C@H]3CCC[C@@H]4C[C@@H](CCN4)Oc4cc(c(CO)cc4O)C[C@@H]31)CCN1C[C@@H]3C[C@H](C1)CN(C3)C1(CCCCC1)NC(=N)NC2 ZINC000085627856 KI Annotated Mild in-vitro biogenic CNC(=N)NC[C@]1(C2(C)CCCC2)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627939 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@](CNC(=N)NC2CCCCC2)([C@H](C)O)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(ccc3O)C[C@@H]21 ZINC000085627975 KI Annotated Mild in-vitro biogenic CNC(=N)N[C@H]1CCCC[C@]12C#C[C@H]1CCC[C@@H]3C[C@@H](CCN3)Oc3cc(ccc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627983 KI Annotated Mild in-vitro biogenic CCCCC[C@@H]1CN2C[C@@H]3C[C@@H](CN(CNC(=N)NC[C@]14C#CC[C@@H](Cc1ccc(O)c(OC5CCNCC5)c1)[C@@H](OC(C)=O)C[C@@H](O)CC4)C3)C2 ZINC000085628091 KI Annotated Mild in-vitro biogenic CC[C@]1(CNC(=N)NC)C#CC[C@@H](Cc2ccc(O)c(O[C@H]3CCN[C@H](Cc4ccccc4)C3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628108 KI Annotated Mild in-vitro biogenic CC[C@]1(CNC(=N)NC2CCCCC2)C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628155 KI Annotated Mild in-vitro biogenic CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(O[C@H]3CCNC4(CCCC4)C3)c2)OC(C)=O)CC[C@H]1C ZINC000085628159 KI Annotated Anodyne in-vitro biogenic CCCCC[C@H](C)[C@]1(CNC(=N)NC)C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628187 KI Annotated Mild in-vitro biogenic CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(O[C@H]2CCNC3(CCCC3)C2)c1)OC(C)=O)CNC(=N)NC ZINC000085628245 KI Annotated Anodyne in-vitro biogenic CCCCC[C@H]1CN2C[C@@H]3C[C@@H](CN(CNC(=N)NC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC4CCNCC4)c1)OC(C)=O)C3)C2 ZINC000085628249 KI Annotated Anodyne in-vitro biogenic CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(O[C@@H]2CCN[C@H](Cc3ccccc3)C2)c1)OC(C)=O)CNC(=N)NC ZINC000085628268 KI Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCC3)c2)OC(C)=O)CC[C@H]1C ZINC000085628275 KI Annotated Anodyne in-vitro biogenic CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O)CNC(=N)NC1CCCCC1 ZINC000085628298 KI Annotated Anodyne in-vitro biogenic CC[C@]1(CNC(=N)NC2CCCCC2)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628321 KI Annotated Mild in-vitro biogenic CCCCC[C@H](C)[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O)CNC(=N)NC ZINC000085628336 KI Annotated Anodyne in-vitro biogenic CCCCC[C@H](C)[C@]1(CNC(=N)NC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628340 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CCCCCCC1=c2ccccc2=N[CH+]1 ZINC000085628426 KI Annotated Mild in-vitro biogenic C[C@H]1C#Cc2cc(N)ncc2CO[C@H](C[C@H](O)CCc2ccc(O)c(O[C@H]3CCC[C@@H](O)C3)c2)CCC1 ZINC000085628527 KI Annotated Mild in-vitro biogenic C[C@H]1C=C[C@@H]([C@@H](O)CC(=O)CCc2cc3c(cc2O)OC#CC2(CCCC2)[C@@H]2C#C[C@H](O)c4ccc5c(c4CC4=CN=C6C=[N+](C=C46)[C@H]2O3)CCN[C@@H]5N)[C@H](O)C1 ZINC000085628575 KI Annotated Mild in-vitro biogenic C[C@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc3c(c2)O[C@H]2[C@@H](C#C[C@H](O)c4ccc5c(c4CC4=CN=C6C=[N+]2C=C46)CCN[C@H]5N)C2(C#CO3)CCCC2)[C@@H](O)C1 ZINC000085628601 KI Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC1(CCCC1)[C@@H]1C#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+](C=C35)[C@H]1O2)CCN[C@H]4N ZINC000085628616 KI Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@@H](C#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]1C=C35)CCN[C@H]4N)C1(C#CO2)CCCC1 ZINC000085628662 KI Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(O[C@H]2CC#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3CC3=CN=C4C=[N+]2C=C34)c(O)cc1O ZINC000085628759 KI Annotated Mild in-vitro biogenic C[C@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc(O)c(O[C@@H]3CC#C[C@H](O)c4ccc5c(c4CC4=CN=C6C=[N+]3C=C46)CCN[C@H]5N)c2)CC1 ZINC000085628762 KI Annotated Mild in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@H](C#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]1C=C35)CCN[C@H]4N)CC#CO2 ZINC000085628775 KI Annotated Mild in-vitro biogenic CCCCC[C@H](C(=O)CCc1cc(O[C@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+]2C=C34)c(O)cc1O)[C@H](O)C[C@H](O)CCC ZINC000085628783 KI Annotated Mild in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@H](C#C[C@@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+]1C=C34)CC#CO2 ZINC000085628793 KI Annotated Mild in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]2C=C35)CCN[C@H]4N)c1 ZINC000085628822 KI Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(C4(c5cccc(C(N)N)c5)CCCC4)C3=C2)c1 ZINC000085628907 KI Annotated Anodyne in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cc([C@H](N)NCCc5ccccc5)ccc4CO)C3=C2)c1 ZINC000085628914 KI Annotated Anodyne in-vitro biogenic CCCCC[C@H](C(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cc(C(N)N)ccc4CO)C3=C2)c1)[C@H](O)C[C@H](O)CCC ZINC000085628961 KI Annotated Anodyne in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cccc5c4CCN[C@H]5N)C3=C2)c1 ZINC000085629040 KI Annotated Anodyne in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cccc(C(N)N)c4)C3=C2)c1 ZINC000085629059 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2C[C@@H](CCO)CCC[C@@H](CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O ZINC000085629358 KI Annotated Anodyne in-vitro biogenic CC(=O)OC(C)(C)/C=C\C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000085629370 KI Annotated Anodyne COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2C[C@@H](CCO)CCC[C@@H](O)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O ZINC000085629374 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H](CCc1cc(OCCO)c(O)cc1-c1ccnc(N)c1)C[C@@H](OC(C)=O)[C@H]1CCCCC[C@@H](CO)C1 ZINC000085629382 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@@H]2CO)OC(C)=O)OC(C)=O)c(-c2ccnc(N)c2)cc1O ZINC000085629409 KI Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(-c2ccnc(N)c2)cc1O ZINC000085629414 KI Annotated Anodyne in-vitro biogenic CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1-c1ccnc(N)c1)OC(C)=O)OC(C)=O ZINC000085629430 KI Annotated Anodyne in-vitro biogenic CNC[C@H](CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)cc1Cc1ccc(N)nc1)C1CCNCC1 ZINC000085630623 KI Annotated Mild in-vitro biogenic CNC[C@H](C)C[C@H](CCCO)CCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)cc1Cc1ccc(N)nc1 ZINC000085630635 KI Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](C[C@H](O)[C@H](O)CCc1cc(N)ncc1CC1=C[CH+]N=C1)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085630963 KI Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](C[C@H](O)[C@H](O)c1cc(CCN=C(N)N)c3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631039 KI Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1ccnc(N)c1)C#C[C@H]([C@H](O)CCC[C@H](CCO)[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631142 KI Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H]([C@H]3CC[C@H]4[C@H](CN[C@@H]5CC(=O)CC[C@H]45)C3)C[C@H]1O)C(=O)CC2 ZINC000085631165 KI Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](C[C@H](CCCO)[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631173 KI Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](CC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631188 KI Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CCCC1([C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)CCCC1)C(=O)CC2 ZINC000085631209 KI Annotated Mild in-vitro biogenic COc1cc(CCC(=O)[C@H](O)C(=O)CCCC2(CO)CCCCC2)cc([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2c[cH-]cn2)c1O ZINC000085631350 KI Annotated Anodyne in-vitro biogenic CNC[C@H]1CCC[C@H](CCCC(=O)[C@H](O)C(=O)CCc2cc(OC)c(O)c([C@@H]3c4ccnc(N)c4C=C[C@@]3(CO)Cc3c[cH-]cn3)c2)C1 ZINC000085631361 KI Annotated Anodyne in-vitro biogenic COc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCCCCO)cc([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2c[cH-]cn2)c1O ZINC000085631442 KI Annotated Anodyne in-vitro biogenic CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2c[cH-]cn2)c1 ZINC000085631512 KI Annotated Mild in-vitro biogenic COc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCCCCO)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2c[cH-]cn2)c1O ZINC000085631516 KI Annotated Anodyne in-vitro biogenic CC[C@H]1C#C[C@H]2C=C[C@H](c3ccc(O)c(O[C@H](CO)C[C@H](Cc4c[cH-]cn4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CC[C@@H](NC[C@H](C)O)C1 ZINC000085631809 KI Annotated Mild in-vitro biogenic Nc1cc([C@@H](Cc2c[cH-]cn2)C[C@H](CO)Oc2cc([C@@H]3C=C[C@H]4C#C[C@@H](CCO)CCCC[C@H](O)[C@@H]4[C@H](O)C3)ccc2O)ccn1 ZINC000085631851 KI Annotated Mild in-vitro biogenic CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3c[cH-]cn3)c3ccnc(N)c3)[C@H](O)CO)c2)[C@@H](OCCO)CCCC1 ZINC000085631912 KI Annotated Mild in-vitro biogenic CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3c[cH-]cn3)c3ccnc(N)c3)[C@H](O)CO)c2)[C@@H](O)CCCC1 ZINC000085631927 KI Annotated Mild in-vitro biogenic CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3c[cH-]cn3)c3ccnc(N)c3)c2)[C@@H](O)CC[C@H](NC[C@H](C)O)C1 ZINC000085631933 KI Annotated Mild in-vitro biogenic CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](C[C@H](Cc2c[cH-]cn2)c2ccnc(N)c2)[C@H](O)CO)c1 ZINC000085632039 KI Annotated Mild in-vitro biogenic CNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@@H](Cc2ccc(O)c(OC)c2)Cc2cnc[cH-]2)c1 ZINC000085632277 KI Annotated Anodyne in-vitro biogenic COc1cc(C[C@@H](CC2=C[CH+]N=C2)C(=O)C[C@@H](O)[C@H](Cc2ccc(O)c(OC)c2)Cc2cnc[cH-]2)ccc1O ZINC000085632379 KI Annotated Mild in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(-c3c(O)cc(O)c4c3C(=O)c3cc(C)cc(O)c3C4=O)ccc(O)c1C2=O ZINC000085636831 KI Annotated Clean COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C(=O)O)C(C)C)c(O)c3)c(O)c2)c(O)c1 ZINC000085639327 KI Annotated Anodyne COC(=O)[C@@]1(O)C(=O)C(C)(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@H]([C@](C)(O)CC(=O)C=C(C)C)CC[C@]43C)[C@]21C ZINC000085642202 KI Annotated Mild C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000085643218 KI Annotated Anodyne C=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@@]2(O)CC(=O)[C@H](O2)C1(C)C)c1cccnc1 ZINC000085646039 KI Annotated Mild in-vitro biogenic COc1cc(OC)c2c(O)c3c(c(-c4c(O)cc(O)c5c4C(=O)c4cc(C)cc(O)c4C5=O)c2c1)C[C@@](C)(O)CC3=O ZINC000085647463 KI Annotated Clean COC(=O)n1cc([C@](O)(c2c[nH]c3cc(Br)ccc23)S(=O)(=O)O)c2ccc(Br)cc21 ZINC000085663213 KI Annotated Anodyne C=C(C)[C@H]1Cc2cc(OC/C=C(\C)CO)c(OC)cc2C2=C1C(=O)C(c1ccc(O)cc1)=C(OC)C2=O ZINC000085738232 KI Annotated Mild Cc1cc(O)c2c(c1)Cc1c(c(O)cc(O)c1-c1c(O)cc(O)c3c(O)c4c(cc13)C[C@](C)(O)CC4=O)C2=O ZINC000085744953 KI Annotated Anodyne O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](OC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)C3)O1 ZINC000085773604 KI Annotated Clean COc1c(-c2ccc(O[C@]3(O)C(=O)c4c(O)cc(O)cc4O[C@]3(O)c3ccc(O)cc3)c(O)c2CC=C(C)C)oc2cc(O)cc(O)c2c1=O ZINC000085801217 KI Annotated Anodyne COc1c(-c2ccc(O[C@@]3(O)C(=O)c4c(O)cc(O)cc4O[C@]3(O)c3ccc(O)c(O)c3)c(O)c2CC=C(C)C)oc2cc(O)cc(O)c2c1=O ZINC000085801238 KI Annotated Clean CNCCc1cc(Br)c(OCCCNC(=O)C2=NO[C@]3(CC(Br)=C(OC)C(Br)=CO3)[C@@H]2O)c(Br)c1 ZINC000085810857 KI Annotated Anodyne CNCCc1cc(Br)c(OCCCNC(=O)C2=NO[C@@]3(CC(Br)=C(OC)C(Br)=CO3)[C@H]2O)c(Br)c1 ZINC000085810870 KI Annotated Anodyne CN(C)CCCOc1c(Br)cc(CCNC(=O)C2=NO[C@]3(C=CC(=O)C(Br)=C3)C2)cc1Br ZINC000085813590 KI Annotated Mild COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2c1O[C@H](c1ccc(O)c(O)c1)[C@H]2C(=O)NCCc1ccc(O)cc1 ZINC000085826844 KI Annotated Clean COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC)cc3OC(C)=O)cc2O)cc1O ZINC000085828087 KI Annotated Anodyne COC1=C(OC)[C@]23CCc4c(-c5cc(OC)c(O)c6c5CC[C@@]57C(OC)=C(OC)C(=O)C[C@@]65CCN7C)cc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000085829580 KI Annotated Mild CC[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)[C@@H](C)/C=C/[C@H](O)[C@@H](C)C(=O)O ZINC000085849584 KI Annotated Anodyne COc1cc2c(cc1O)[C@@H](c1ccc(O)c(O)c1)[C@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2 ZINC000085881458 KI Annotated Clean COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2 ZINC000085881459 KI Annotated Clean in-vitro Cc1cc(O)c2c(c1-c1c(C)cc(O)c3c1C(=O)c1cc(O)cc(O)c1C3=O)C(=O)c1cccc(O)c1C2=O ZINC000085884598 KI Annotated Clean COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C(=O)c1cc(C)cc(O)c1C2=O ZINC000085886557 KI Annotated Clean COc1cc2c(c(O)c1-c1c(OC)cc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)C(=O)c1c(O)cc(C)cc1C2=O ZINC000085897509 KI Annotated Clean COc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5=O)c2c1)C[C@@](C)(O)CC3=O ZINC000085897616 KI Annotated Clean COc1cc2c(c(O)c1[C@@H]1c3c(cc(O)c4c(=O)c5ccc(O)c(OC)c5n(C)c34)O[C@@H]1C(C)(C)O)c(=O)c1ccc(O)c(OC)c1n2C ZINC000085907207 KI Annotated Bother in-man COc1cc2c(c(O)c1[C@@H]1c3c(cc(O)c4c(=O)c5ccc(O)c(OC)c5n(C)c34)O[C@H]1C(C)(C)O)c(=O)c1ccc(O)c(OC)c1n2C ZINC000085907209 KI Annotated Bother in-man COc1cc2c(c(O)c1[C@H]1c3c(cc(O)c4c(=O)c5ccc(O)c(OC)c5n(C)c34)O[C@@H]1C(C)(C)O)c(=O)c1ccc(O)c(OC)c1n2C ZINC000085907212 KI Annotated Bother in-man COc1cc2c(c(O)c1[C@H]1c3c(cc(O)c4c(=O)c5ccc(O)c(OC)c5n(C)c34)O[C@H]1C(C)(C)O)c(=O)c1ccc(O)c(OC)c1n2C ZINC000085907214 KI Annotated Bother in-man COc1cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c(O)c1[C@@H]1c2c(cc(O)c3c(=O)c4cccc(O)c4n(C)c23)O[C@@H]1C(C)(C)O ZINC000085907216 KI Annotated Bother in-man COc1cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c(O)c1[C@@H]1c2c(cc(O)c3c(=O)c4cccc(O)c4n(C)c23)O[C@H]1C(C)(C)O ZINC000085907217 KI Annotated Bother in-man COc1cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c(O)c1[C@H]1c2c(cc(O)c3c(=O)c4cccc(O)c4n(C)c23)O[C@@H]1C(C)(C)O ZINC000085907219 KI Annotated Bother in-man COc1cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c(O)c1[C@H]1c2c(cc(O)c3c(=O)c4cccc(O)c4n(C)c23)O[C@H]1C(C)(C)O ZINC000085907221 KI Annotated Bother in-man Cc1cc2c(c(C3=C(O)C(=O)c4c(O)ccc(O)c4C3=O)c1)C(=O)c1c(O)c3c(c(O)c1C2=O)C=CC(C)(C)O3 ZINC000085921247 KI Annotated Mild CC[C@H](C)C[C@H](/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)[C@@H](C)/C=C/[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)O)CO ZINC000085925763 KI Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)c1c(O)cc(C)cc1C3=O)C(=O)c1c(O)cc(C)cc1C2=O ZINC000085931205 KI Annotated Clean CCc1oc(=O)c(Cc2c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c1C ZINC000085950239 KI Annotated Anodyne in-man CCc1oc(=O)c(Cc2c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c(O)c(C(=O)[C@H](C)CC)c2O)c(O)c1C ZINC000085950243 KI Annotated Anodyne in-man CC(=O)O[C@H](C)c1c(C)cc(O)c2c1C(=O)c1ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c(O)c1C2=O ZINC000085953491 KI Annotated Mild CCCCCCCC(=O)NC1=C/C(=N\c2cc(NC(=O)CCCCCCC)c(=O)[nH]c2O)C(=O)N=C1O ZINC000085966566 KI Annotated Mild COc1cc(O)c2c(OC)c3c(cc2c1-c1c(OC)cc(O)c2c(OC)c4c(cc12)C[C@@H](CC(=O)O)OC4=O)C[C@@H](CC(=O)O)OC3=O ZINC000085983100 KI Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c(O)c4c(cc13)C[C@](C)(O)CC4=O)C(=O)c1c(O)cc(C)cc1C2=O ZINC000085999784 KI Annotated Clean COc1cc2c(-c3c4c(c(O)c5c(O)c(C)c(OC)cc35)C(=O)O[C@](C)(CO)C4)c3c(c(O)c2c(O)c1C)C(=O)C[C@](C)(O)C3 ZINC000085999802 KI Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc(O)c2c(O)c4c(cc12)C[C@](C)(O)CC4=O)C(=O)C[C@@](C)(O)C3 ZINC000085999816 KI Annotated Anodyne COc1c(O)cc(/C=C/c2cc(O)cc3c2[C@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)cc1O ZINC000086006924 KI Annotated Anodyne in-man COc1c(O)cc(/C=C/c2cc(O)cc3c2[C@@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)cc1O ZINC000086006927 KI Annotated Anodyne in-man CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@H]3C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000086008005 KI Annotated Anodyne C[C@@H]1C(=O)O[C@@H](C(C)(C)O)c2nc(cs2)C(=O)OC[C@@H](O)c2nc(cs2)C(=O)O[C@H]1CCCC(C)(Cl)Cl ZINC000086021793 KI Annotated Anodyne COc1cc(OC)c2c(c1)C(=O)c1c(c(O)c(C)c(O)c1-c1c(O)c(C)c(O)c3c1C(=O)c1cc(OC)cc(OC)c1C3=O)C2=O ZINC000086021994 KI Annotated Clean CC1=C(O)C(=O)C(CCc2ccccc2O)=C(C2=C(CCc3ccccc3O)C(=O)C(O)=C(C)C2=O)C1=O ZINC000086037502 KI Annotated Mild COc1cc(O)c2c(=O)c3ccc(OC)c(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3[nH]c2c1 ZINC000086041847 KI Annotated Bother in-man COc1cc(O)c2c(=O)c3ccc(OC)c(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3[nH]c2c1 ZINC000086041863 KI Annotated Bother in-man COc1cc(O)c2c(=O)c3ccc(OC)c(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3[nH]c2c1 ZINC000086041866 KI Annotated Bother in-man COc1cc(O)c2c(=O)c3ccc(OC)c(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3[nH]c2c1 ZINC000086041870 KI Annotated Bother in-man COc1ccc2c(=O)c3c(O)cc(OC)c([C@@H]4c5c(ccc6ccc(=O)oc56)O[C@@H]4C(C)(C)O)c3n(C)c2c1OC ZINC000086041873 KI Annotated Bother in-man COc1ccc2c(=O)c3c(O)cc(OC)c([C@@H]4c5c(ccc6ccc(=O)oc56)O[C@H]4C(C)(C)O)c3n(C)c2c1OC ZINC000086041876 KI Annotated Bother in-man COc1ccc2c(=O)c3c(O)cc(OC)c([C@H]4c5c(ccc6ccc(=O)oc56)O[C@@H]4C(C)(C)O)c3n(C)c2c1OC ZINC000086041879 KI Annotated Bother in-man COc1ccc2c(=O)c3c(O)cc(OC)c([C@H]4c5c(ccc6ccc(=O)oc56)O[C@H]4C(C)(C)O)c3n(C)c2c1OC ZINC000086041882 KI Annotated Bother in-man COc1cc2c(c(OC)c1O)[C@H](c1ccc(O)c(O)c1)[C@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2 ZINC000086042533 KI Annotated Clean COc1cc2c(c(OC)c1O)[C@@H](c1ccc(O)c(O)c1)[C@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2 ZINC000086042536 KI Annotated Clean COc1cc2c(c(OC)c1O)[C@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2 ZINC000086042538 KI Annotated Clean COc1cc2c(c(OC)c1O)[C@@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2 ZINC000086042540 KI Annotated Clean COc1cc(O)c2c(O)c3c(c(-c4c5c(c(O)c6c(O)cc(OC)cc46)C(=O)C[C@@](C)(O)C5)c2c1)C[C@](C)(O)CC3=O ZINC000086050507 KI Annotated Anodyne in-vitro biogenic COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCC[C@@]([C@@H](C)OC(=O)c4cc(OC)c5c(c4)OCO5)(C1)[C@H]23 ZINC000086052959 KI Annotated Anodyne COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)c4cc(OC)c(OC)c(OC)c4)(C1)[C@H]23 ZINC000086052970 KI Annotated Anodyne COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)c4cc(OC)c5c(c4)OCO5)(C1)[C@H]23 ZINC000086052978 KI Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000087496265 KI Annotated Anodyne in-vitro CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@H](O)[C@@H]1O ZINC000087515238 KI Annotated Anodyne in-vitro Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc2N(CC(=O)O)CC(=O)O)c1 ZINC000087515544 KI Annotated Bother in-vitro O=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)ccc1N(CC(=O)O)CC(=O)O ZINC000087515547 KI Annotated Bother in-vitro O=C(O)CN(CC(=O)O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1OCCOc1c(N(CC(=O)O)CC(=O)O)ccc(F)c1F ZINC000087515555 KI Annotated Bother in-vitro CC1(C)C2=C3C=C4C5=[N+](CC[C@H]4O[C@@H]3CCN2c2ccc(CC(=O)ON3C(=O)CCC3=O)cc21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000087515809 KI Annotated Mild in-vitro CC1(C)C2=C3C=C4C5=[N+](CC[C@@H]4O[C@@H]3CCN2c2ccc(CC(=O)ON3C(=O)CCC3=O)cc21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000087515812 KI Annotated Mild in-vitro CC1(C)C2=C3C=C4C5=[N+](CC[C@H]4O[C@H]3CCN2c2ccc(CC(=O)ON3C(=O)CCC3=O)cc21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000087515815 KI Annotated Mild in-vitro CC1(C)C2=C3C=C4C5=[N+](CC[C@@H]4O[C@H]3CCN2c2ccc(CC(=O)ON3C(=O)CCC3=O)cc21)c1ccc(S(=O)(=O)O)cc1C5(C)C ZINC000087515816 KI Annotated Mild in-vitro CCCCCCCCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@H]1OCCO ZINC000087520205 KI Annotated Mild in-vitro CCCCCCCCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@H]1OCCO ZINC000087520206 KI Annotated Mild in-vitro CCCCCCCCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1OC[C@H](OCCO)[C@H]1OCCO ZINC000087520207 KI Annotated Mild in-vitro CCCCCCCCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@H](OCCO)[C@H]1OCCO ZINC000087520208 KI Annotated Mild in-vitro Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(C4CCN(C(=O)NC(C)(C)CC(C)(C)C)CC4)C3)CC2)n1 ZINC000087721812 KI Annotated Anodyne Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(C4CCN(C(=O)NC(C)(C)CC(C)(C)C)CC4)C3)CC2)n1 ZINC000087721815 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000088260712 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000088260713 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCCC1)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000088260740 KI Annotated Anodyne CCN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCCC1)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000088260741 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C(=O)O)C4)cccc12 ZINC000089455627 KI Annotated Bother Cc1ccc([C@@H]2CS/C(=N\c3ncc(C)c(C4=CN=C(C(=O)N[C@H](CO)c5ccccc5)C4)n3)N2)cc1 ZINC000089469376 KI Annotated Mild Cc1ccc([C@H]2CS/C(=N\c3ncc(C)c(C4=CN=C(C(=O)N[C@H](CO)c5ccccc5)C4)n3)N2)cc1 ZINC000089469377 KI Annotated Mild C[C@@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O ZINC000009490553 KI Annotated Anodyne C[C@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O ZINC000009490554 KI Annotated Anodyne O=C(NCc1ccco1)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2cccs2)c1 ZINC000009490776 KI Annotated Anodyne Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(=O)[C@]5(C)CC(=O)O)C(=O)[C@]4(C)CC(=O)O)c(C)c3CCC(=O)O ZINC000094437898 KI Annotated Bother in-vitro metabolite COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]1c1cn(C)c2ccccc12 ZINC000009560940 KI Annotated Anodyne COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]1c1cn(C)c2ccccc12 ZINC000009560941 KI Annotated Anodyne COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]1c1cn(C)c2ccccc12 ZINC000009560942 KI Annotated Anodyne COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]1c1cn(C)c2ccccc12 ZINC000009560943 KI Annotated Anodyne COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1[C@@](C)(COC(=O)CC(C)C)C(=O)O[C@]1(C)C4)C3=O ZINC000009574992 KI Annotated Clean COc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)N[C@H]5C[C@]4(C)Oc4c(OC)cccc45)c3)CC2)c1 ZINC000009615187 KI Annotated Anodyne COc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)N[C@@H]5C[C@@]4(C)Oc4c(OC)cccc45)c3)CC2)c1 ZINC000009615189 KI Annotated Anodyne O=C(c1ccc2c(=O)n(Cc3ccccc3)c(SCc3nc4ccccc4[nH]3)nc2c1)N1CCOCC1 ZINC000009775357 KI Annotated Anodyne O=C(CSc1nc2cc(C(=O)N3CCOCC3)ccc2c(=O)n1CCc1ccccc1)c1ccccc1 ZINC000009775393 KI Annotated Anodyne COc1ccc(-n2nc(C(=O)NC/C(O)=N/c3nc4ccccc4s3)c3ccccc3c2=O)cc1OC ZINC000009776344 KI Annotated Mild CO[C@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@@H]1[C@@H]1CC=C2[C@@]3(C)[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095098931 KI Annotated Anodyne in-vitro biogenic CO[C@@H]1O[C@@H]([C@@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]21C ZINC000095098994 KI Annotated Anodyne in-vitro biogenic C=C/C(C)=C/C[C@]1(C)[C@@H](C)C[C@@H](O)[C@@]23C(=C[C@H](OC(=O)C(C)C)C[C@@H]21)[C@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000095099043 KI Annotated Anodyne in-vitro biogenic CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000095099071 KI Annotated Anodyne in-vitro biogenic CCO[C@@]12C[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3C[C@H](OC=O)[C@@H]([C@@H]31)[C@](C)([C@H]1C[C@H](C)[C@@H](C)C(=O)O1)O2 ZINC000095099413 KI Annotated Anodyne in-vitro biogenic CC[C@]12C[C@H]3CN(CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]54[C@@H]76)[C@@H]3O1)C2 ZINC000095535648 KI Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)COc2ccccc21)C(=O)COc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1 ZINC000095536551 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)CCc3ccc4ccccc4c3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@H]1OC[C@]13OC(C)=O ZINC000095536578 KI Annotated Anodyne CCCCOC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@H]12 ZINC000095536903 KI Annotated Anodyne O=C(O)CSc1nc2c(I)c(I)c(I)c(I)c2[nH]1 ZINC000095538196 KI Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@@H]6[C@H](C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@@]2(C[C@H](O)[C@@]3(C)O[C@@H]23)C[C@H]6C)[C@@H]1O ZINC000095538250 KI Annotated Anodyne CO[P@](=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)O)c2)nn1 ZINC000095538291 KI Annotated Reactive CO[P@@](=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)O)c2)nn1 ZINC000095538292 KI Annotated Reactive C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)SCCS2 ZINC000095538358 KI Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)SCCS2 ZINC000095538359 KI Annotated Mild COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2 ZINC000095538452 KI Annotated Anodyne Nc1nc2c([nH]1)c1c(c3[nH]c(N)nc32)[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H]1CNC(=O)c1cc(Br)c(Br)[nH]1 ZINC000095538514 KI Annotated Anodyne CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c([N+](=O)[O-])c3)[C@H]1[C@H]2C ZINC000095539222 KI Annotated Bother C#CCCCC[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)C)C(C)C)C(C)C)C(C)C ZINC000095539223 KI Annotated Mild CC(C)CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CC(C)C)O[C@H](OC(=O)CC(C)C)[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 ZINC000095539374 KI Annotated Anodyne Nc1nc([C@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000095539395 KI Annotated Anodyne CC(C)CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](O)[C@H]2OC(=O)CC(C)C)O[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C ZINC000095539517 KI Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSCC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000095539700 KI Annotated Mild CCNCCCCNCCCCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCCCCNCCCCNCC ZINC000095539774 KI Annotated Anodyne Nc1nc(/C(=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000095539799 KI Annotated Anodyne Nc1nc([C@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2CCCNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000095539804 KI Annotated Anodyne NCCCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCCC(=O)Nc3ccc4oc(C(=O)N5C[C@H](CCl)c6ccc(O)cc65)cc4c3)c[nH]2)c[nH]1 ZINC000095539876 KI Annotated Reactive NCCCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCCC(=O)Nc3ccc4oc(C(=O)N5C[C@@H](CCl)c6ccc(O)cc65)cc4c3)c[nH]2)c[nH]1 ZINC000095539877 KI Annotated Reactive CNCC(=O)NCc1ccc([C@H](Cl)[C@H](O)[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1 ZINC000095539949 KI Annotated Reactive COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(COC(=O)CN)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl ZINC000095539951 KI Annotated Reactive COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(CNCCN)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl ZINC000095539990 KI Annotated Reactive Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5n4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N ZINC000095540065 KI Annotated Reactive C=C(C)[C@]1(OC(C)=O)[C@H]2O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@](C)(OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@@H]2C ZINC000095540084 KI Annotated Mild COC(C)(C)[C@@H](O)[C@H]1C[C@H](C)[C@@]2(CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]4C[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@]23C)O1 ZINC000095540286 KI Annotated Anodyne C=CC[C@@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095540397 KI Annotated Reactive C=CC[C@@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@H]2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095540398 KI Annotated Reactive C=CC[C@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@H]2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095540399 KI Annotated Reactive COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c(C[C@H](OC(C)=O)C(C)(C)OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O ZINC000095540581 KI Annotated Anodyne COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c(C[C@@H](OC(C)=O)C(C)(C)OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O ZINC000095540582 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O)C[C@@H](C/C=C(\C)[C@@H](O[C@H]1C[C@H](OC)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@H](C)O1)[C@@H](C)CO)O2 ZINC000095540642 KI Annotated Anodyne CC[C@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@H]1[C@@H](/C=C(\C(=O)OC)c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@H]54)C2 ZINC000095540702 KI Annotated Clean CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000095540706 KI Annotated Anodyne CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(=O)NCC2CC2)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C)C(C)(C)C)S(=O)(=O)c1cccs1 ZINC000095540772 KI Annotated Anodyne C=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C ZINC000095541410 KI Annotated Mild CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)[C@H]([C@@H]2c4cc(C)cc(O)c4C(=O)c4c(O)cc(O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000095541446 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H]4OC4(C)C)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095541523 KI Annotated Anodyne in-vitro CC[C@@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000095541726 KI Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000095541727 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)/C=C/c3ccc(C(=O)c4ccccc4)cc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@H]1OC[C@]13OC(C)=O ZINC000095542579 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000095543204 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000095543205 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000095543206 KI Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000095543207 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2cnc3ccccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095543233 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2cnc3ccccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095543234 KI Annotated Mild CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095543287 KI Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095543288 KI Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5cc(F)ccc54)CC3)cc21 ZINC000095543396 KI Annotated Mild O=C(CNC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1cnc[nH]1)C(=O)O ZINC000095543402 KI Annotated Anodyne Cc1nc(C)c(C(=O)O[C@H]2C[C@H]3CCN(C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@@H]23)OCO5)cc1C(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4 ZINC000095543420 KI Annotated Anodyne C=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000095543460 KI Annotated Mild in-vitro COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000095543496 KI Annotated Anodyne O=C(O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NCCC(=O)O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1 ZINC000095543823 KI Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccco2)[C@@H](OC(=O)NCc2ccco2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000095544046 KI Annotated Mild CC[C@H](C)[C@@H]1NC(=O)CCCCCCCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O ZINC000095544108 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C#N)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095544572 KI Annotated Anodyne CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(N)=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095544603 KI Annotated Anodyne C[C@]1(O)C=C[C@H]2O[C@@]3(C)C[C@@]4(C)O[C@H]5C[C@H]6O[C@H]7C[C@H]8O[C@@H](CCCO)C[C@H](O)[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5CC[C@@H]4O[C@@H]3C[C@@H]2O[C@@H]1/C=C\Br ZINC000095544637 KI Annotated Anodyne CCOC(=O)[C@]1(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C[C@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2 ZINC000095544708 KI Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](CCO)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095544725 KI Annotated Anodyne CCC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000095544790 KI Annotated Mild NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/Sc1ccccc1 ZINC000095545597 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545734 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545735 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545736 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545737 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545738 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545739 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@@H]2OC[C@@]2(OC(C)=O)[C@@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545740 KI Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)=C(C)[C@H]1C2(C)C ZINC000095545741 KI Annotated Anodyne CN(C)CCNc1cc(C(=O)NCCCN(C)CCCNC(=O)c2ccc(NCCN(C)C)c3c(=O)c4ccccc4[nH]c23)cc2[nH]c3ccccc3c(=O)c12 ZINC000095546141 KI Annotated Bother COC(=O)Oc1cc(Br)cc(C(=O)N(C)CCCN(CC(=O)O)C(=O)c2cc(Br)cc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000095546149 KI Annotated Anodyne CN(C)CCNc1cc(C(=O)NCCN(C)CCN(C)CCNC(=O)c2ccc(NCCN(C)C)c3c(=O)c4ccccc4[nH]c23)cc2nc3ccccc3c(O)c12 ZINC000095546191 KI Annotated Bother COc1ccc([C@@H]2[C@@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000095546193 KI Annotated Mild COc1ccc([C@@H]2[C@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000095546194 KI Annotated Mild COc1ccc([C@H]2[C@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000095546195 KI Annotated Mild COc1ccc([C@@H]2[C@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@H](C(=O)NCCCC/N=C(\N)NCC=C(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000095546196 KI Annotated Mild C=C1[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)COc3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000095546506 KI Annotated Mild CO[C@@H]1C(Br)=CO[C@@]2(C=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CC[N+](C)(C)C)cc1Br)[C@@H]2O ZINC000095546889 KI Annotated Bother CO[C@H]1C(Br)=CO[C@@]2(C=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CC[N+](C)(C)C)cc1Br)[C@@H]2O ZINC000095546890 KI Annotated Bother COc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3[C@@H]2C(=O)C=C3OCO[C@]3(Oc3ccc([C@H]4OC[C@@H]5[C@H]4CO[C@H]5c4ccc5c(c4)OCO5)cc3OC)[C@H]2O)cc1OC ZINC000095547022 KI Annotated Mild COc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3[C@@H]2C(=O)C=C3OCO[C@@]3(Oc3ccc([C@H]4OC[C@@H]5[C@H]4CO[C@H]5c4ccc5c(c4)OCO5)cc3OC)[C@H]2O)cc1OC ZINC000095547023 KI Annotated Mild COc1cc([C@@H]2OC[C@H]3[C@@H](c4ccc(O[C@]56OCOC5=CC(=O)[C@@H]([C@@H]5OC[C@@H]7[C@H](c8ccc(OC)c(OC)c8)OC[C@@H]75)[C@@H]6O)c(OC)c4)OC[C@H]32)ccc1O ZINC000095547026 KI Annotated Mild COc1cc([C@@H]2OC[C@H]3[C@@H](c4ccc(O[C@@]56OCOC5=CC(=O)[C@@H]([C@@H]5OC[C@@H]7[C@H](c8ccc(OC)c(OC)c8)OC[C@@H]75)[C@@H]6O)c(OC)c4)OC[C@H]32)ccc1O ZINC000095547027 KI Annotated Mild CNCCOCCn1c(=O)c2ccc3c4c(N5CCCCC5)cc5c(=O)n(CCOCCNC)c(=O)c6ccc(c7c(N8CCCCC8)cc(c1=O)c2c37)c4c65 ZINC000095547487 KI Annotated Bother CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@](O)([C@H](C)OC(=O)CCCCC)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095547565 KI Annotated Anodyne CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@](O)([C@H](C)OC(=O)CCCCC)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095547566 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095547756 KI Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(Br)cc(Br)c4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095547935 KI Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@]4(OC(=O)c5ccccc5)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(C)=O ZINC000095547955 KI Annotated Mild CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)[C@@H](C)CC ZINC000095548054 KI Annotated Mild CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000095548056 KI Annotated Mild C[C@H]1CC/C=C\C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O1 ZINC000095548176 KI Annotated Anodyne C[C@H]1CC/C=C\C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@H](O)C(=O)O1 ZINC000095548177 KI Annotated Anodyne C[C@H]1CC/C=C\C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@H](O)C(=O)O[C@@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@H](O)C(=O)O1 ZINC000095548178 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000095548657 KI Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095548663 KI Annotated Anodyne CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1 ZINC000095548766 KI Annotated Anodyne C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095548892 KI Annotated Mild COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1 ZINC000095548910 KI Annotated Anodyne CC(C)CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)CC(C)C)[C@H]2OC(=O)CC(C)C)O[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C ZINC000095548969 KI Annotated Anodyne C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)SCCS2 ZINC000095549148 KI Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)SCCS2 ZINC000095549149 KI Annotated Mild CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)/C(C)=C/[C@H](O)C/C=C(\C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000095549771 KI Annotated Anodyne Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550024 KI Annotated Bother C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000095550028 KI Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCCOCCOCCOc5c(OC)ccc6c5[C@@]57CCN(C)[C@@H](C6)[C@H]5C=C(OC)C(=O)C7)c4[C@]2(CCN3C)CC1=O ZINC000095550239 KI Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCCOCCOCCOCCOc5c(OC)ccc6c5[C@@]57CCN(C)[C@@H](C6)[C@H]5C=C(OC)C(=O)C7)c4[C@]2(CCN3C)CC1=O ZINC000095550240 KI Annotated Mild CCCCCCCCCCCCNC(=O)CCC(=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 ZINC000095551010 KI Annotated Mild C=C1C/C2=C3/N=C(/C=c4\[nH]/c(c([C@@H](C)OCCCCCC)c4C)=C\C4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000095551273 KI Annotated Anodyne C=C1C/C2=C3/N=C(/C=c4\[nH]/c(c([C@@H](C)OCCCCCC)c4C)=C\C4=N[C@@H](Cc5[nH]c2c1c5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)NO[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095551300 KI Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@](C)(OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(C)=O ZINC000095551703 KI Annotated Mild Cc1nc(NCc2c(F)cc(F)cc2F)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 ZINC000095552076 KI Annotated Anodyne CCCCCCCCCCCCCCCCOC[C@H](CS[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC ZINC000095552232 KI Annotated Mild COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1 ZINC000095552295 KI Annotated Unstable CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)cc2c1 ZINC000095552560 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)cc2c1 ZINC000095552561 KI Annotated Mild COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000095552580 KI Annotated Mild COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000095552581 KI Annotated Mild NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCOP(=O)(O)O)ccc2[nH]1)C[C@H]3COS(=O)(=O)Cc1ccccc1 ZINC000095552902 KI Annotated Mild NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCOP(=O)(O)O)ccc2[nH]1)C[C@@H]3COS(=O)(=O)Cc1ccccc1 ZINC000095552903 KI Annotated Mild CCNC(=O)ON(C)C(=O)CO[C@@H](c1ccc(F)c(F)c1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000095553144 KI Annotated Mild CCNC(=O)ON(C)C(=O)CO[C@H](c1ccc(F)c(F)c1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000095553145 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000095553660 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000095553661 KI Annotated Mild COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095554306 KI Annotated Mild COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095554307 KI Annotated Mild C=CCN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1 ZINC000095554366 KI Annotated Mild C=CCN1CCN(CC(=O)N[C@]2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1 ZINC000095554367 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)cc2c1 ZINC000095554444 KI Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)cc2c1 ZINC000095554445 KI Annotated Mild CCCCNc1nc(NCc2cccc(C)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1 ZINC000095554675 KI Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000095555036 KI Annotated Mild COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000095555037 KI Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(C(N)=O)ccc32)cc1O ZINC000095555388 KI Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(C(N)=O)ccc32)cc1O ZINC000095555389 KI Annotated Mild O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4cc(Br)c(O)c(Br)c4)S3)CC2)S/C1=C\c1ccc(O)cc1 ZINC000095557826 KI Annotated Clean Cc1cc(C(N)=O)c(NC2CCCC2)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2c1ccc(C(=O)C2CC2)cn1 ZINC000095557880 KI Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6CN(C7COC7)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000095557897 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)[C@@H]2CSCN2[C@@]12C(=O)N(N1CCOCC1)c1ccccc12 ZINC000095558609 KI Annotated Anodyne O=C(c1ccccc1NS(=O)(=O)c1ccccn1)N1CCN(c2nc3ccc(Br)cc3s2)CC1 ZINC000095558684 KI Annotated Anodyne CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccsc6)nn45)c3n2)CC1 ZINC000095558750 KI Annotated Anodyne CCC(CC)Nc1cc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)ccc1C(N)=O ZINC000095558955 KI Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(C=O)cc1Br)[C@@H]2O ZINC000095559073 KI Annotated Anodyne COc1ccc(C(=O)OC2=C(C(C)C)C(=O)C3=C(C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H]3OC(C)=O)cc1 ZINC000095559074 KI Annotated Mild COC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1 ZINC000095559089 KI Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6CNCCO6)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000095559095 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](N5CC[N+](C)(C)CC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095559359 KI Annotated Bother C[C@H](NC(=O)c1ccc(N2[C@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1 ZINC000095559414 KI Annotated Clean COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)N(N4CCOCC4)c4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000095559578 KI Annotated Anodyne CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccs6)nn45)c3n2)CC1 ZINC000095559618 KI Annotated Anodyne CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccc(F)c6)nn45)c3n2)CC1 ZINC000095559696 KI Annotated Anodyne CS[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O ZINC000095559749 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/c1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095559801 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@H](C1)OC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095559805 KI Annotated Mild N[C@@H](CC(=O)NC1(c2cccc(-c3cnc([C@@H]4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000095559979 KI Annotated Anodyne N[C@@H](CC(=O)NC1(c2cccc(-c3cnc([C@H]4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000095559980 KI Annotated Anodyne Fc1ccc(-c2ccc3nnc(CNc4cc(C(F)(F)F)cc5ncc(N6CCOCC6)nc45)n3n2)cc1 ZINC000095560413 KI Annotated Anodyne CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CC[N+](C)(C)CC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095560660 KI Annotated Bother C[C@H](NC(=O)c1ccc(N2[C@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NC4CCC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1 ZINC000095560701 KI Annotated Clean CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1 ZINC000095560793 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(=O)[nH]c3cc1OC)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095560920 KI Annotated Mild CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+]5(C)CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095560980 KI Annotated Bother N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@@H]3CCCCC3(F)F)c(=O)n3ccccc23)CC1 ZINC000095561761 KI Annotated Mild N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCCC3(F)F)c(=O)n3ccccc23)CC1 ZINC000095561762 KI Annotated Mild COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)O ZINC000095561921 KI Annotated Anodyne COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1[C@H](C)[C@H]1C(=O)O ZINC000095561922 KI Annotated Anodyne CCCCNc1nc(N)nc2c1ncn2C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000095562025 KI Annotated Anodyne O=C(c1cccc(NS(=O)(=O)c2ccccn2)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000095562078 KI Annotated Anodyne C=CCNc1ncnc2c1ncn2C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000095562079 KI Annotated Mild CN(C)CCCNCCC(=O)Nc1cc(Cl)ccc1-c1nc(NCCCN(C)C)c2ccccc2n1 ZINC000095562104 KI Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccnc1 ZINC000095562185 KI Annotated Anodyne N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N3CCCc4ccccc43)c(=O)n3ccccc23)CC1 ZINC000095562282 KI Annotated Mild CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1 ZINC000095562448 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095562560 KI Annotated Mild COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095562990 KI Annotated Mild COc1cc([C@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095562991 KI Annotated Mild COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095562992 KI Annotated Mild COc1cnc(-c2cccc(F)c2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 ZINC000095563148 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCCCCc1cc3ccc(OC)cc3nc1O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095563301 KI Annotated Mild COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1OC ZINC000095563427 KI Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H]3CNC(=O)O3)cc1Br)[C@@H]2O ZINC000095563518 KI Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H]3CNC(=O)O3)cc1Br)[C@@H]2O ZINC000095563519 KI Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)N(N1CCOCC1)c1ccccc12 ZINC000095563859 KI Annotated Anodyne O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)S/C1=C\c1ccc(O)c(O)c1 ZINC000095564129 KI Annotated Clean CCOc1cc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(C#Cc4ccccc4)cc3)NC2=O)ccc1OC ZINC000095564541 KI Annotated Mild COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C)cc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000095564626 KI Annotated Anodyne Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000095564671 KI Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000095564674 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000095564711 KI Annotated Anodyne CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095564997 KI Annotated Mild CCCO[C@@H]1[C@H](OC(=O)CCC)[C@H](Oc2ccccc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000095565030 KI Annotated Mild O=C(Nc1ccccc1)OCCO[C@@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2ccc3ccccc3c2)[C@H]1O ZINC000095565292 KI Annotated Mild CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(Br)cc2)C1=O ZINC000095565632 KI Annotated Anodyne COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(Br)cc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000095565648 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095565744 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095565745 KI Annotated Anodyne COc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C)cc4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)C2=O)cc1 ZINC000095565763 KI Annotated Anodyne Cc1c(N2C(=O)CS[C@H]2c2cc(I)cc(I)c2O)c(=O)n(-c2ccccc2)n1C ZINC000095565905 KI Annotated Clean Cc1c(N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2O)c(=O)n(-c2ccccc2)n1C ZINC000095565906 KI Annotated Clean C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3CO)ccc2S1(=O)=O ZINC000095565962 KI Annotated Anodyne CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000095565985 KI Annotated Anodyne Cn1cccc1CN1CCC[C@]2(N[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000095565987 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095566279 KI Annotated Anodyne CCCCC[C@@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095566296 KI Annotated Anodyne CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095566339 KI Annotated Mild CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C(=O)C1=O ZINC000095566347 KI Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCOCC3)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2 ZINC000095566395 KI Annotated Anodyne CCc1ccc([C@H]2[C@@H]3C(=O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000095566438 KI Annotated Anodyne C[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O ZINC000095566460 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095566485 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C(=O)C1=O ZINC000095566554 KI Annotated Anodyne C[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3CO)ccc2S1(=O)=O ZINC000095566733 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000095566778 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2CC(C)C)cc1 ZINC000095566803 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O ZINC000095566809 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccccc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CC1CCCCCC1 ZINC000095566869 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095567034 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2CC(C)C)cc1 ZINC000095567073 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(CCC3=CCCCC3)C2=O)CC1 ZINC000095567086 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095567094 KI Annotated Mild Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095567202 KI Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095567214 KI Annotated Anodyne CCOC1=C2[C@H](c3ccc(Cl)cc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000095567229 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095567322 KI Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095567332 KI Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095567336 KI Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2ccccc2Cl)cc1 ZINC000095567348 KI Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C(=O)C1=O ZINC000095567451 KI Annotated Anodyne CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc3ccccc23)[C@H]2C(=O)N(C)C(=O)[C@H]2C1 ZINC000095567453 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2CC(C)C)cc1 ZINC000095567581 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O ZINC000095567587 KI Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000095567604 KI Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000095567605 KI Annotated Anodyne COC(=O)c1cccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4cccc(OC)c4)cc3n2)c1 ZINC000095567697 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095567737 KI Annotated Mild C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O ZINC000095567738 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095567850 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccccc2)cc1 ZINC000095567863 KI Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC)c(OC)c4)c3)n1)[C@H](CCO)N([S@](=O)C(C)(C)C)C2 ZINC000095567926 KI Annotated Mild COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC)c(OC)c4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000095567927 KI Annotated Mild CCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095567942 KI Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(N4CCN(C)CC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000095567981 KI Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O ZINC000095567991 KI Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095568059 KI Annotated Anodyne C[C@@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O ZINC000095568109 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O ZINC000095568140 KI Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCC24CC5CC(CC(C5)C2)C4)C(=O)N1CC3 ZINC000095568154 KI Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2)[C@@H](OC(=O)NCc2ccccc2)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000095568155 KI Annotated Mild O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000095568168 KI Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2 ZINC000095568239 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O ZINC000095568266 KI Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC ZINC000095568277 KI Annotated Anodyne Cc1cc(NC(=O)OC(C)(C)C)c(-n2nnnc2[C@@H](C(=O)c2ccc3c(c2)OCO3)N2CCN(c3ccccn3)CC2)cc1C ZINC000095568280 KI Annotated Anodyne Cc1cc(NC(=O)OC(C)(C)C)c(-n2nnnc2[C@H](C(=O)c2ccc3c(c2)OCO3)N2CCN(c3ccccn3)CC2)cc1C ZINC000095568281 KI Annotated Anodyne COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCCCN4CCOCC4)cc4c3[C@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095568291 KI Annotated Mild COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCCCN4CCOCC4)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095568292 KI Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000095568315 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 ZINC000095568354 KI Annotated Anodyne CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095568369 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CC1CCCCCC1 ZINC000095568371 KI Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095568381 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095568387 KI Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095568413 KI Annotated Anodyne CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095568435 KI Annotated Anodyne O=C(NCc1ccco1)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O ZINC000095568450 KI Annotated Anodyne CCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095568614 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc3c(c2)OCO3)C1=O ZINC000095568729 KI Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095568749 KI Annotated Anodyne CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCN2CCCC2=O)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095568821 KI Annotated Mild COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095568846 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(Cc3cccc4ccccc34)C2=O)CC1 ZINC000095568877 KI Annotated Anodyne CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCN2CCCC2=O)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095568994 KI Annotated Mild C[C@@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3CO)ccc2S1(=O)=O ZINC000095569057 KI Annotated Anodyne COc1cccc(-c2cc3nc(-c4cccc(C#N)c4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 ZINC000095569145 KI Annotated Mild COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 ZINC000095569151 KI Annotated Anodyne C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O ZINC000095569227 KI Annotated Anodyne Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](C2)C(=O)C[C@@H](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000095569297 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000095569383 KI Annotated Anodyne CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12 ZINC000095569407 KI Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC)c(OC)c4)c3)n1)[C@@H](CCO)N([S@](=O)C(C)(C)C)C2 ZINC000095569443 KI Annotated Mild COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC)c(OC)c4)c3)n1)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000095569444 KI Annotated Mild COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)Nc2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095569450 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccccc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095569526 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(Cc3ccc(Cl)cc3Cl)C2=O)CC1 ZINC000095569649 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095569793 KI Annotated Mild CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(Cc3cccc4ccccc34)C2=O)CC1 ZINC000095569805 KI Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095569820 KI Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000095569887 KI Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000095569888 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 ZINC000095569898 KI Annotated Anodyne CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc3ccccc23)[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000095569970 KI Annotated Anodyne COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1 ZINC000095569981 KI Annotated Anodyne CCCCC[C@@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095570065 KI Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095570093 KI Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095570102 KI Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095570145 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095570235 KI Annotated Anodyne CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095570373 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCCC1 ZINC000095570392 KI Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NCc2ccccc2F)[C@H](OC(=O)NCc2ccccc2F)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000095570420 KI Annotated Mild CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095570533 KI Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](CC(C)C)N(CC2CCCCCC2)C(=O)C1=O ZINC000095570601 KI Annotated Anodyne Fc1ccccc1N1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095570619 KI Annotated Anodyne Fc1ccccc1N1CCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095570620 KI Annotated Anodyne CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1Cc1ccccc1 ZINC000095570657 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000095570671 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095570899 KI Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000095570901 KI Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000095570902 KI Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)Nc2c(C)noc2C)[C@@H](OC(=O)Nc2c(C)noc2C)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000095570947 KI Annotated Mild CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095571010 KI Annotated Anodyne C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3CO)ccc2S1(=O)=O ZINC000095571030 KI Annotated Anodyne CCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3c(OC)cccc3OC)CC2)oc1-c1ccccc1 ZINC000095571032 KI Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O ZINC000095571047 KI Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 ZINC000095571073 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccc3c(c2)OCO3)C1=O ZINC000095571079 KI Annotated Anodyne COc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 ZINC000095571089 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095571093 KI Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095571156 KI Annotated Anodyne O=C(OCc1ccccc1)N1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095571162 KI Annotated Anodyne O=C(OCc1ccccc1)N1CCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095571163 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000095571250 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095571306 KI Annotated Anodyne C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000095571326 KI Annotated Mild CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095571345 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccc3c(c2)OCO3)C1=O ZINC000095571501 KI Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H](CO)OCCO)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095572469 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095572701 KI Annotated Anodyne COC(=O)[C@@H]1OC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O[C@H]1c1ccccc1 ZINC000095572734 KI Annotated Bother NCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 ZINC000095573220 KI Annotated Anodyne CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1 ZINC000095573344 KI Annotated Anodyne CCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2 ZINC000095573905 KI Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Nc3ccc(S(C)(=O)=O)cc3Br)CC2)CC1 ZINC000095573907 KI Annotated Anodyne Cc1ccc([C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]4CC[C@@H](I)[C@@H]([C@@H]43)N2c2ccc(C)cc2)cc1 ZINC000095574094 KI Annotated Reactive CCNCC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl ZINC000095574649 KI Annotated Mild COC(=O)c1c(Cc2ccc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(N)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1 ZINC000095574801 KI Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN([C@@H]6CCNC6=O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095574834 KI Annotated Anodyne O=C1NC(=O)[C@@H]2[C@@H]3[C@H]1CC[C@@H](I)[C@@H]3N(c1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000095574847 KI Annotated Reactive O=C(CN1CCOCC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 ZINC000095575534 KI Annotated Bother COc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCCCn2cnc3c(Cl)ncnc32)OCO4)cc(OC)c1OC ZINC000095575953 KI Annotated Reactive COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000095576303 KI Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4c(F)cccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095576304 KI Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000095576322 KI Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN([C@H]6CCNC6=O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095576646 KI Annotated Anodyne COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1 ZINC000095576916 KI Annotated Anodyne COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN3CCC3)c(Cl)c2)cc1 ZINC000095577472 KI Annotated Mild CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC(N)=O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095578348 KI Annotated Anodyne Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O ZINC000095578625 KI Annotated Anodyne O=C(CN1CCOCC1)Nc1nc(-c2ccccc2[N+](=O)[O-])cc(-c2cc3cc(F)ccc3nc2Cl)n1 ZINC000095579484 KI Annotated Bother O=C(CN1CCOCC1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 ZINC000095579600 KI Annotated Bother C[C@H]1CCCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)C1 ZINC000095579846 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095580412 KI Annotated Anodyne CCCC[C@@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@@H](CCCC)OC(=O)CN3CCN(C)CC3)CO[C@H]12 ZINC000095580699 KI Annotated Anodyne COC(=O)c1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1-n1cc(Cl)cn1 ZINC000095580722 KI Annotated Mild O=S1(=O)CC[C@@H](n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1 ZINC000095580822 KI Annotated Anodyne O=S1(=O)CC[C@H](n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1 ZINC000095580823 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccc(Br)c1-c1cn[nH]c1 ZINC000095580875 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1 ZINC000095580943 KI Annotated Mild CCOc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1 ZINC000095580949 KI Annotated Mild O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2ccc(C(=O)O)cc2)CC1 ZINC000095581010 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1 ZINC000095581351 KI Annotated Mild CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1 ZINC000095581442 KI Annotated Anodyne COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCN(C(=O)OCc3ccccc3)CC2)c1 ZINC000095581448 KI Annotated Mild COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCN(C(=O)OCc3ccccc3)CC2)c1 ZINC000095581449 KI Annotated Mild CC(C)(C)NC(=O)c1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 ZINC000095581841 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(OC(F)(F)F)cc1-c1ccnnc1 ZINC000095581852 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1CNC1 ZINC000095581926 KI Annotated Mild Cn1nccc1-c1cc(C(F)(F)F)ncc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N ZINC000095581983 KI Annotated Mild CN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)C1 ZINC000095582013 KI Annotated Anodyne CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@H](CCCC)OC(=O)CN3CCN(C)CC3)CO[C@H]12 ZINC000095582050 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2nc(C(F)F)cc2CO)cc1 ZINC000095582119 KI Annotated Mild Cn1nccc1-c1cc(CCCO)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N ZINC000095582121 KI Annotated Mild O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F ZINC000095582139 KI Annotated Anodyne Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582146 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1 ZINC000095582386 KI Annotated Mild CCOC(=O)Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582394 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)nn2CCO)cc1 ZINC000095582400 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccc(F)c(F)c1 ZINC000095582411 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cnccn1 ZINC000095582431 KI Annotated Mild CCOC(=O)Cn1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582444 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CN2CC(CO)(CO)C2)c1 ZINC000095582445 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(OC(F)(F)F)ccc1-c1ccnnc1 ZINC000095582479 KI Annotated Mild COCCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582529 KI Annotated Mild Cc1cc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)c2)n(CCN(C)C)n1 ZINC000095582545 KI Annotated Mild Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cn1 ZINC000095582627 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncn1 ZINC000095582648 KI Annotated Mild O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(OC(F)F)cc2-c2cn[nH]c2)cc1F ZINC000095582653 KI Annotated Anodyne COCCCCC1(CNC(=O)[C@H]2CNC[C@@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21 ZINC000095582753 KI Annotated Anodyne Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(C#N)c1 ZINC000095582814 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)ccc1-c1ccnnc1 ZINC000095582904 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1 ZINC000095583021 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(Cl)cn2)c(C(=O)O)c1 ZINC000095583022 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCC2)ncn1 ZINC000095583150 KI Annotated Mild O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccnn2CCO)cc1F ZINC000095583292 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1Cc1ccccc1 ZINC000095583325 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cc(C(F)(F)F)nn2CCO)c1 ZINC000095583402 KI Annotated Mild O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2cccnc2)CC1 ZINC000095583427 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1[C@@H]1CCOC1 ZINC000095583511 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1[C@H]1CCOC1 ZINC000095583512 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1 ZINC000095583727 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C2CC2)nn1-c1cc(F)ccc1F ZINC000095583964 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-n2nc(C(F)F)cc2CO)c1 ZINC000095583990 KI Annotated Mild COc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)o2)ccn1 ZINC000095584009 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccccc1F ZINC000095584039 KI Annotated Mild Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095584068 KI Annotated Mild NC(=O)c1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1 ZINC000095584073 KI Annotated Anodyne CN(C)CCCOc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095584137 KI Annotated Mild CN(C)CCCOc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095584138 KI Annotated Mild COC(=O)c1cccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1 ZINC000095584207 KI Annotated Anodyne COCCCCC1(CNC(=O)[C@@H]2CNC[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21 ZINC000095584308 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccc(F)cc1F ZINC000095584715 KI Annotated Mild Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095584772 KI Annotated Mild CCCC[C@@H](OC(=O)CN1CCOCC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@@H](CCCC)OC(=O)CN3CCOCC3)CO[C@H]12 ZINC000095584818 KI Annotated Anodyne Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095585063 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1 ZINC000095585113 KI Annotated Mild CN(C)C(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000095585120 KI Annotated Anodyne COC(=O)N1CC(c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)C1 ZINC000095585146 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccn[nH]1 ZINC000095585288 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1 ZINC000095585303 KI Annotated Mild O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CNC2)cc1F ZINC000095585413 KI Annotated Anodyne CCCC[C@H](OC(=O)CN1CCOCC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@H](CCCC)OC(=O)CN3CCOCC3)CO[C@H]12 ZINC000095585439 KI Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(OC(F)(F)F)c(F)cc1-c1ccnnc1 ZINC000095585571 KI Annotated Mild N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1 ZINC000095585703 KI Annotated Mild O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cc(N3CCOCC3)ncn2)cc1F ZINC000095585752 KI Annotated Anodyne CCOC(=O)Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095585838 KI Annotated Anodyne CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095586221 KI Annotated Mild CCOCC(=O)O[C@H]1C[C@H]2[C@]3(C)C(=O)C[C@]4(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(=O)COCC)C[C@@]4(C)[C@@H]3C[C@H]3O[C@@]23C(C)(C)[C@@H]1OC(=O)COCC ZINC000095586418 KI Annotated Anodyne COc1ccc(NC[C@@H](O)COc2ccc3c(c2)OC2(CCN(C(=O)OC(C)(C)C)CC2)CC3=O)cc1 ZINC000095586561 KI Annotated Anodyne COc1ccc(NC[C@H](O)COc2ccc3c(c2)OC2(CCN(C(=O)OC(C)(C)C)CC2)CC3=O)cc1 ZINC000095586562 KI Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(OC)c(OC)c4OC)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095586642 KI Annotated Mild C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C ZINC000095586820 KI Annotated Anodyne CN1C(=O)[C@@]2(c3cc(Cl)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095586904 KI Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@]3(C)C(=O)C[C@]4(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(C)=O)C[C@@]4(C)[C@@H]3C[C@H]3O[C@@]23C(C)(C)[C@@H]1OC(C)=O ZINC000095587100 KI Annotated Anodyne COc1ccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N32)N4C)cc1 ZINC000095587157 KI Annotated Mild COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(N5CCOCC5)cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095587451 KI Annotated Mild COc1cc(O)cc([C@H]2Oc3ccc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2C(=O)NCCc2ccc(O)cc2)c1 ZINC000095587517 KI Annotated Anodyne CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCCC4)[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O ZINC000095587635 KI Annotated Mild C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(OC(C)=O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC ZINC000095587828 KI Annotated Mild CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(Br)cc12 ZINC000095587869 KI Annotated Mild COCC(=O)O[C@H]1C[C@@H]2C(=CC[C@H]3[C@]4(C)C[C@@H](OC(C)=O)[C@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]4(C)CC(=O)[C@]32C)C(C)(C)[C@@H]1OC(=O)COC ZINC000095588300 KI Annotated Anodyne COc1cc(O)cc([C@H]2Oc3ccc(/C=C\C(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2C(=O)NCCc2ccc(O)cc2)c1 ZINC000095588578 KI Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(F)cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095588898 KI Annotated Mild C=CCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095589112 KI Annotated Mild Cc1ccc(S(=O)(=O)Oc2cccc3c2C(=O)c2c(OS(=O)(=O)c4ccc(C)cc4)cc(CO)cc2C3=O)cc1 ZINC000095589247 KI Annotated Clean CC(C)=CC[C@@]12OC[C@@H]3[C@@H](COC(=O)/C=C/c4ccccc4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000095589429 KI Annotated Mild COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O ZINC000095589555 KI Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CN1c1ccc(N2CCSCC2)c(F)c1 ZINC000095589822 KI Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3(C)C ZINC000095589847 KI Annotated Anodyne CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCCC4)[C@@H](C=C4C(=O)c5c(cc6c(c5O)C=CC(C)(C)O6)O[C@]431)C2=O ZINC000095590017 KI Annotated Mild COc1cccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N32)N4C)c1 ZINC000095590029 KI Annotated Mild CN1C(=O)[C@@]2(c3cc(I)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095590084 KI Annotated Mild COc1ccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N32)N4C)cc1OC ZINC000095590135 KI Annotated Mild C/C=C1\C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@H]1[C@H]([C@@]1(C)CO1)[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(\C)CC)[C@]2(O)CCl ZINC000095590453 KI Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@@H](O)[C@]4(OC(=O)c5cccc(Cl)c5)[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000095590762 KI Annotated Anodyne CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000095590953 KI Annotated Mild COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4cccc(OC)c4OC)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095590954 KI Annotated Mild CN1C(=O)[C@@]2(c3cc(Br)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095591607 KI Annotated Mild O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)NCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000095591845 KI Annotated Anodyne CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCN(c5ccccc5)CC4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000095591883 KI Annotated Mild COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O ZINC000095592299 KI Annotated Anodyne CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(CF)nc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1 ZINC000095592479 KI Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)c(Br)c1 ZINC000095592502 KI Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095592536 KI Annotated Mild CS(=O)(=O)n1c(CN2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(C(F)(F)F)ccc21 ZINC000095592539 KI Annotated Anodyne CS(=O)(=O)n1c(CN2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(C(F)(F)F)ccc21 ZINC000095592540 KI Annotated Anodyne COc1ccccc1/C=C/C(=O)NC[C@H]1c2cc(OC)c(OC)cc2C[C@H]2[C@H]3c4cc(OC)c(OC)cc4C[C@@H]([C@H](C#N)N21)N3C ZINC000095592558 KI Annotated Mild COc1ccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N32)N4C)c(OC)c1 ZINC000095592595 KI Annotated Mild CCCC(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O ZINC000095593076 KI Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1O[C@](C)([C@H](C)CO)C(=O)O[C@@H]2[C@@H](C)[C@@H](C)C3)OCO4 ZINC000095593261 KI Annotated Anodyne O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]1CO2 ZINC000095593398 KI Annotated Mild CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C)c2oc(=O)c(-c3cc(OC)c(OC)c(OC)c3)cc2c1 ZINC000095593495 KI Annotated Anodyne CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(C)c2oc(=O)c(-c3cc(OC)c(OC)c(OC)c3)cc2c1 ZINC000095593496 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)CCN6CCC[C@]43[C@@H]65)C2)C1 ZINC000095593783 KI Annotated Anodyne CC[C@H](C)[C@H](OCc1ccccc1)[C@@H]1[C@@H](C(=O)NCCCCCC(=O)O)N[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000095593805 KI Annotated Bother N#Cc1c(SCC(=O)c2cccc(OS(=O)(=O)O)c2OS(=O)(=O)O)nc([N+](=O)[O-])c(C#N)c1-c1ccc(OCc2ccccc2)cc1 ZINC000095594274 KI Annotated Mild COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)OC ZINC000095594324 KI Annotated Anodyne CC[C@]1(NC(C)=O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095594376 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095594610 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CCN6CCC[C@]43[C@@H]65)C2)C1 ZINC000095595240 KI Annotated Anodyne NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCSCC2)C1 ZINC000095595759 KI Annotated Mild CC(C)c1ncc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1 ZINC000095596069 KI Annotated Anodyne CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCCCC(=O)O ZINC000095596072 KI Annotated Bother O=C(CNc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1 ZINC000095596093 KI Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CCCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095596616 KI Annotated Anodyne N#Cc1ccccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 ZINC000095596964 KI Annotated Anodyne COC(=O)CNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C ZINC000095597468 KI Annotated Anodyne CC[C@]1(NC)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095597520 KI Annotated Anodyne Cc1c(Oc2ccc(-n3cncn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C ZINC000095597910 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095598705 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095598710 KI Annotated Mild COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2cccc(C)c2)C1 ZINC000095598732 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccccc2)cc1 ZINC000095599092 KI Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)NCc3ccc(OC)c(OC)c3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 ZINC000095599143 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095599160 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095599175 KI Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](CC(C)C)N(CC2CCCCCC2)C(=O)C1=O ZINC000095599201 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095599229 KI Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000095599241 KI Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000095599242 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095599318 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095599330 KI Annotated Anodyne O=C(c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@H](CCO)N(C(=O)c1ccc3c(c1)OCO3)C2)N1CCOCC1 ZINC000095599432 KI Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccccc2)CN2CCC[C@@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095599514 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599543 KI Annotated Mild COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2 ZINC000095599627 KI Annotated Anodyne CS(=O)(=O)N1Cc2cc(C(=O)NCC3CCCCC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO ZINC000095599629 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095599697 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095599700 KI Annotated Mild O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095599742 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095599749 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 ZINC000095599756 KI Annotated Anodyne C/C(=C\c1csc(C)n1)[C@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000095599804 KI Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095599821 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095599834 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095599856 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1Cl ZINC000095599895 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095599915 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095599932 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095599943 KI Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000095599992 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000095600031 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 ZINC000095600067 KI Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000095600076 KI Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000095600077 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095600147 KI Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NCc2ccco2)[C@H](OC(=O)NCc2ccco2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000095600162 KI Annotated Mild C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000095600211 KI Annotated Anodyne C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000095600212 KI Annotated Anodyne CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000095600232 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095600311 KI Annotated Anodyne COc1ccc2cc([C@@H]3CC=C(CO)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C(=O)OC(C)(C)C)c2c1 ZINC000095600318 KI Annotated Bother COc1ccc2cc([C@H]3CC=C(CO)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C(=O)OC(C)(C)C)c2c1 ZINC000095600319 KI Annotated Bother N#CCCN(Cc1ccccc1)[C@@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 ZINC000095600347 KI Annotated Mild N#CCCN(Cc1ccccc1)[C@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 ZINC000095600348 KI Annotated Mild CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C ZINC000095600383 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 ZINC000095600450 KI Annotated Anodyne CN(C)CCN(Cc1ccccc1)[C@@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 ZINC000095600460 KI Annotated Anodyne CN(C)CCN(Cc1ccccc1)[C@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 ZINC000095600461 KI Annotated Anodyne CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000095600470 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095600787 KI Annotated Mild CCOC(=O)CC1(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1 ZINC000095600788 KI Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O ZINC000095600811 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095600822 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCc1cccs1)C2 ZINC000095600835 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095600881 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095600939 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095600942 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 ZINC000095600951 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1ccccc1-n1nnnc1[C@@H](C(=O)c1ccccc1)N1CCN(c2ccccn2)CC1 ZINC000095600958 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1ccccc1-n1nnnc1[C@H](C(=O)c1ccccc1)N1CCN(c2ccccn2)CC1 ZINC000095600959 KI Annotated Anodyne Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](C[C@@H]1CCCCO1)C(=O)Nc1ncc(Cl)s1 ZINC000095601013 KI Annotated Anodyne Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](C[C@H]1CCCCO1)C(=O)Nc1ncc(Cl)s1 ZINC000095601014 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095601261 KI Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095601289 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 ZINC000095601302 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000095601340 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 ZINC000095601352 KI Annotated Anodyne COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O ZINC000095601497 KI Annotated Anodyne COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O ZINC000095601498 KI Annotated Anodyne CC[C@H](Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)NCCCN1CCOCC1 ZINC000095601598 KI Annotated Anodyne CC[C@@H](Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)NCCCN1CCOCC1 ZINC000095601599 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095601654 KI Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C(=O)C1=O ZINC000095601676 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095601712 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095602012 KI Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095602046 KI Annotated Mild COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)cc1OC ZINC000095602169 KI Annotated Anodyne CCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3ccc2n1Cc1cc(F)ccc1F ZINC000095602190 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095602316 KI Annotated Mild O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O ZINC000095602338 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCOCC1)C2 ZINC000095602396 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095602765 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@H](C)NC[C@H]1C ZINC000095602780 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095602781 KI Annotated Mild COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 ZINC000095603038 KI Annotated Anodyne CCc1ccc([C@H]2[C@@H]3C(=O)C[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000095603101 KI Annotated Anodyne O=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2c3occc3ccc2n1Cc1cc(F)ccc1F ZINC000095603160 KI Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2cc(Br)cc(Br)c2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095603327 KI Annotated Mild CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2ccc(C(F)(F)F)cc2)C[C@H]1C ZINC000095603354 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3)CC[C@@H]21 ZINC000095603366 KI Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCOCC1)C2 ZINC000095603441 KI Annotated Anodyne COc1cc2c(c(OC)c1)[C@]1(C)[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000095603524 KI Annotated Anodyne O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1 ZINC000095603695 KI Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)C1=O ZINC000095603697 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095603724 KI Annotated Mild COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 ZINC000095603726 KI Annotated Anodyne C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 ZINC000095603809 KI Annotated Anodyne C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 ZINC000095603810 KI Annotated Anodyne COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN(C)C)c2)cc1OC ZINC000095603850 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]3C)N(CCC3=CCCCC3)C2=O)CC1 ZINC000095604026 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095604088 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095604292 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095604594 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000095604639 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095604815 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2cccc(C)c2)C1 ZINC000095604839 KI Annotated Anodyne CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2c3sccc3ccc2n1Cc1cc(F)ccc1F ZINC000095604943 KI Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(CCC3=CCCCC3)C2=O)CC1 ZINC000095605084 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095605096 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095605357 KI Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)C1 ZINC000095605385 KI Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)C1 ZINC000095605386 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2cccc(F)c2)CC1 ZINC000095605413 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3)CC[C@H]21 ZINC000095605447 KI Annotated Anodyne CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000095605448 KI Annotated Anodyne COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC ZINC000095605569 KI Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 ZINC000095605644 KI Annotated Anodyne CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000095605727 KI Annotated Anodyne O=C(NCCN1CCOCC1)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000095606522 KI Annotated Anodyne O=C(NCCN1CCOCC1)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000095606523 KI Annotated Anodyne CN(C)CCn1[nH]c2c3cc(O)ccc3nc3c(C(=O)NCCN(C)CCNC(=O)c4ccc5c6c4nc4ccc(O)cc4c6[nH]n5CCN(C)C)ccc1c32 ZINC000095606646 KI Annotated Bother CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000095606661 KI Annotated Anodyne CC(=O)O[C@@]1([C@H]2/C(C)=C(\O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO ZINC000095606712 KI Annotated Mild CC(=O)O[C@@]1([C@@H]2C(C)=C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO ZINC000095606713 KI Annotated Mild COC(=O)NCc1ccc(Oc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cc1 ZINC000095606836 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCCOc2ccc3ncccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095606856 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCCOc2ccc3ncccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095606857 KI Annotated Mild CCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@@H]3[C@H](C)O[C@@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)C[C@@H]32)cc1 ZINC000095606942 KI Annotated Clean COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@H](CO)[C@@H](O)c4cc(OC)c(O)c(OC)c4)c(OC)c3)cc2OC)ccc1O ZINC000095607028 KI Annotated Anodyne O=S(=O)(NS(=O)(=O)N1CCc2c(Br)ccc(Br)c2C1)N1CCc2c(Br)ccc(Br)c2C1 ZINC000095607097 KI Annotated Anodyne O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)N[n+]2ccc3ccccc3c2)cc1 ZINC000095607289 KI Annotated Anodyne CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O ZINC000095607373 KI Annotated Anodyne CCCCCCCCOc1ccc(NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 ZINC000095607574 KI Annotated Mild CCCCCCCCOc1ccc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 ZINC000095607575 KI Annotated Mild CC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095607673 KI Annotated Anodyne CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@@H]3[C@H](C)O[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)C[C@@H]32)cc1 ZINC000095607725 KI Annotated Clean CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCc2ccccc2)CC(=O)N[C@@H](CCCCN)CC(=O)NCCC(=O)O)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000095607741 KI Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCc2ccccc2)CC(=O)N[C@@H](CCCCN)CC(=O)NCCC(=O)O)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000095607742 KI Annotated Anodyne CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OCCN4CCOCC4)O3)O2)O1 ZINC000095607752 KI Annotated Anodyne CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OCCOCCOCCOC)O3)O2)O1 ZINC000095607773 KI Annotated Anodyne CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000095607804 KI Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CCc2ccccc2)CC(=O)NCCC(=O)O)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000095608050 KI Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CCc2ccccc2)CC(=O)NCCC(=O)O)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000095608051 KI Annotated Anodyne C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000095608073 KI Annotated Mild C=C[C@H]1O[C@@H]2[C@H](O1)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]2(C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)C1(C)C ZINC000095608166 KI Annotated Mild C=C[C@@H]1O[C@@H]2[C@H](O1)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]2(C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)C1(C)C ZINC000095608167 KI Annotated Mild C=C(C)O[C@H]1[C@@H](OC(C)=O)[C@H]2[C@@](C)(CC[C@H]3[C@@H]4CC(=C)[C@H]5O[C@@]5(C(=O)OC)[C@]4(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]32C)[C@@H]2C=CC(=O)OC[C@@]21[C@@H](C)OC(C)=O ZINC000095608940 KI Annotated Mild C=C(C)O[C@H]1[C@@H](OC(C)=O)[C@H]2[C@@](C)(CC[C@H]3[C@H]4CC(=C)[C@H]5O[C@@]5(C(=O)OC)[C@]4(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]32C)[C@@H]2C=CC(=O)OC[C@@]21[C@@H](C)OC(C)=O ZINC000095608941 KI Annotated Mild Cc1cc(O)cc(C)c1CNC(=O)[C@H](Cc1ccccc1)C[C@@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3c2ncccn2)C[C@@H]1C(=O)NC(C)(C)C ZINC000095610519 KI Annotated Anodyne CC1=C2[C@@H](O)C(=O)[C@@]3(C)C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@H](C[C@@H]1OC(=O)[C@H](O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@@H](O)C[C@@H]3O ZINC000095610958 KI Annotated Anodyne CC1=C2[C@@H](O)C(=O)[C@@]3(C)C[C@H](C[C@H](OC(=O)c4ccccc4)[C@H](C[C@@H]1OC(=O)[C@H](O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@@H](O)C[C@@H]3O ZINC000095610959 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1C[C@@]13C(=O)[C@H](O)[C@H]1C(C)=C(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]23)C1(C)C ZINC000095611053 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1C[C@@]13C(=O)[C@H](O)[C@H]1C(C)=C(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]23)C1(C)C ZINC000095611054 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@@H]1C[C@@]13C(=O)[C@H](O)[C@H]1C(C)=C(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]23)C1(C)C ZINC000095611055 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@@H]1C[C@@]13C(=O)[C@H](O)[C@H]1C(C)=C(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]23)C1(C)C ZINC000095611056 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@H](C)Oc3ccccc3)C1(C)C)C2 ZINC000095611072 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@H](C)Oc3ccccc3)C1(C)C)C2 ZINC000095611074 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCCC/C=C/CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611087 KI Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCCC/C=C/CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611088 KI Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccs2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccs2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000095611146 KI Annotated Anodyne C=CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@](O)([C@H](C)OC(=O)CCCC=C)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095611165 KI Annotated Mild C=CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@](O)([C@H](C)OC(=O)CCCC=C)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095611166 KI Annotated Mild C=CCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@](O)([C@H](C)OC(=O)CCCC=C)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095611202 KI Annotated Mild C=CCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@](O)([C@H](C)OC(=O)CCCC=C)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095611203 KI Annotated Mild COc1cccc(COC[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)c1 ZINC000095612533 KI Annotated Anodyne COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4cc5cc(OCCN6CCOCC6)ccc5o4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095612854 KI Annotated Mild CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095612893 KI Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095612894 KI Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)cc2OC)ccc1O ZINC000095613048 KI Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000095613100 KI Annotated Bother CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O ZINC000095613105 KI Annotated Anodyne CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1 ZINC000095613128 KI Annotated Anodyne CCCCCCCCCCCCCCCCOC[C@H](CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC ZINC000095613430 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3cccc(Br)c3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095613494 KI Annotated Mild CC[C@]1(O)CC[C@@H]2CN1CC[C@@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@@H]1[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)[C@H]2C(=O)OC ZINC000095614275 KI Annotated Anodyne CC[C@]1(O)CC[C@@H]2CN1CC[C@H]1c3ccccc3N[C@@H]1[C@@H](c1cc3c(cc1OC)N(C)[C@@H]1[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)[C@H]2C(=O)OC ZINC000095614276 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OC/C=C/c2cnc3ccccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095614288 KI Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OC/C=C/c2cnc3ccccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095614289 KI Annotated Mild CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000095614322 KI Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000095614323 KI Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000095614324 KI Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000095614325 KI Annotated Anodyne CNC[C@H]1O[C@@H]2[C@H](O1)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccn3)C[C@@](O)([C@@H](OCc3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4CC[C@@]23C)C1(C)C ZINC000095614616 KI Annotated Anodyne COCCOCn1cc(C#CCN2C(=O)N(CC#Cc3cnn(COCCOC)c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)cn1 ZINC000095614906 KI Annotated Mild CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(=O)/C=C/c7ccc(O)c(OC)c7)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000095615034 KI Annotated Anodyne COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OC(=O)C(C)C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000095615084 KI Annotated Anodyne COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OC(=O)C(C)C)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000095615085 KI Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2[C@H]3c4c(c(OC(C)=O)c(C)c(OC)c4OC(C)=O)C[C@@H]([C@H](C#N)N21)N3C ZINC000095615195 KI Annotated Mild C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)SCCS2 ZINC000095615234 KI Annotated Mild C=CCNC(=O)C(=O)[C@@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)SCCS2 ZINC000095615235 KI Annotated Mild C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000095615236 KI Annotated Anodyne CNCCCOc1cc(Br)c(CCNC(=O)C2=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C2)c(Br)c1 ZINC000095615268 KI Annotated Anodyne CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000095615534 KI Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@@H](CO)[C@@H](O)c4cccc(O)c4OC)c(OC)c3)cc2OC)ccc1O ZINC000095615577 KI Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@@H](CO)[C@H](O)c4cccc(O)c4OC)c(OC)c3)cc2OC)ccc1O ZINC000095615578 KI Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@@H](CO)[C@H](O)c4cccc(O)c4OC)c(OC)c3)cc2OC)ccc1O ZINC000095615585 KI Annotated Anodyne CC(=O)OCC(=O)O[C@H]1C[C@]23O[C@@]2([C@H](C)C[C@H](OC(=O)COC(C)=O)[C@@H](OC(=O)COC(C)=O)C(C)(C)O)CC[C@]3(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12 ZINC000095615697 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)CCCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000095615735 KI Annotated Anodyne CC(=O)OC1=C(C)[C@@H]([C@]2(OC(C)=O)CO[C@@H]2CCO)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C ZINC000095615765 KI Annotated Mild C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)Cc3ccccc3C1)C2(C)C ZINC000095615771 KI Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)Cc3ccccc3C1)C2(C)C ZINC000095615772 KI Annotated Mild C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)Cc3ccccc3C1)C2(C)C ZINC000095615773 KI Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)Cc3ccccc3C1)C2(C)C ZINC000095615774 KI Annotated Mild C=C(C)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)[C@@H](OC)/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 ZINC000095615775 KI Annotated Mild C=C(C)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)[C@H](OC)/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 ZINC000095615776 KI Annotated Anodyne CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000095615787 KI Annotated Anodyne CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000095615790 KI Annotated Anodyne COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)C1=C2CC[C@@H]3[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]4C[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)[C@]2(C)CC1 ZINC000095615925 KI Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095615951 KI Annotated Mild O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCCNCCNCCCNCCNCCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000095616048 KI Annotated Bother CC[C@@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc(OC)cc4c3[C@@]35CCN6CC=C[C@@](CC)([C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C)[C@H]65)c3[nH]c4ccccc4c3CC[N+]([O-])(C2)C1 ZINC000095616258 KI Annotated Bother CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@@H]3[C@H](C)O[C@@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)C[C@@H]32)cc1 ZINC000095617145 KI Annotated Clean C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000095617158 KI Annotated Anodyne C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000095617159 KI Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@@H](CCSC)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000095617288 KI Annotated Bother C[C@@](Cc1ccc(Oc2cc(N3CCN(Cc4ccccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000095617416 KI Annotated Anodyne C[C@@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000095618880 KI Annotated Bother in-man C[C@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000095618881 KI Annotated Bother in-man C[C@@H](CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000095618882 KI Annotated Bother in-man C[C@H](CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000095618883 KI Annotated Bother in-man CC(=O)O[C@@H]1CC(C[C@]23CC[C@H](O2)C(C)(C)C3=O)=C(C(=O)O)C2=CC[C@@](C)([C@H](C)C[C@H](O)/C=C(\C)C(=O)O)[C@@]21C ZINC000095619582 KI Annotated Anodyne in-man endogenous C/C=C(\C=O)COc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 ZINC000095620867 KI Annotated Reactive in-man Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)C3CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1 ZINC000095627818 KI Annotated Mild COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000095627975 KI Annotated Anodyne in-vitro CC/C1=C/N(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)CC(=O)C1 ZINC000095630246 KI Annotated Anodyne in-vitro CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000095636481 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095661181 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2cccc(F)c2)CC1 ZINC000095661462 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000095661467 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095661627 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095661644 KI Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095661673 KI Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095661748 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 ZINC000095661896 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095661925 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C)OCc2ccccc2-c2ccccc2C1=O ZINC000095662030 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(Cc2cccnc2)CC1 ZINC000095662087 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2cccc(F)c2)CC1 ZINC000095662270 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095662293 KI Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095662326 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095662566 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095662639 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095662693 KI Annotated Anodyne COc1cc(CN2CC3(CCN(C(=O)NC(C)C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095662886 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(Cc2ccccc2OC)C1 ZINC000095663193 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095663357 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095663471 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(Cc2cccnc2)CC1 ZINC000095663599 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O ZINC000095663711 KI Annotated Anodyne C/C=C/c1cccc(-c2nc(C(=O)NCCN3CCCC3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095663757 KI Annotated Anodyne CCCNC(=O)N1CC2(CCN(C(=O)Nc3cccc(F)c3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095663773 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095663856 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@H]1C ZINC000095663862 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1 ZINC000095664270 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O ZINC000095664363 KI Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)Nc4cc(F)ccc4F)O[C@@H]2CO3)c1 ZINC000095664501 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1 ZINC000095664574 KI Annotated Anodyne CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(C4=CCCC4)c3)c2[C@@H]1CCO ZINC000095664650 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095664702 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095664814 KI Annotated Anodyne CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(C4=CCCC4)c3)c2[C@H]1CCO ZINC000095664817 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095665222 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)Nc2ccc(F)cc2)C1 ZINC000095665240 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095665283 KI Annotated Anodyne CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665378 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665381 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665476 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665478 KI Annotated Mild CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665535 KI Annotated Mild CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665536 KI Annotated Mild CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665551 KI Annotated Mild CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665553 KI Annotated Mild COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095665952 KI Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095666048 KI Annotated Anodyne COc1ccc(C#Cc2cccc(-c3nc(C(=O)N4CCN(C)CC4)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095666057 KI Annotated Mild COc1ccc(C#Cc2cccc(-c3nc(C(=O)N4CCN(C)CC4)cc4c3[C@@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095666060 KI Annotated Mild COc1ccc(CN2CC3(CN(C(=O)Cc4ccccc4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1 ZINC000095666319 KI Annotated Anodyne COc1ccc(CN2CC3(CN(C(=O)Cc4ccccc4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc1 ZINC000095666321 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(CC2CCCC2)CC1 ZINC000095666365 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(CC2CCCC2)CC1 ZINC000095666367 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095666374 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095666376 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CCCCC2)CC1 ZINC000095666399 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CCCCC2)CC1 ZINC000095666401 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(C(=O)C4CC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1 ZINC000095666466 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(C(=O)C4CC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1 ZINC000095666467 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)c2cccc(F)c2)C1 ZINC000095666656 KI Annotated Anodyne CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(Br)c3)c2[C@H]1CCO ZINC000095666678 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095666684 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)C2CCCC2)CC1 ZINC000095666687 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)C2CCCC2)CC1 ZINC000095666689 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)c2cccc(F)c2)C1 ZINC000095666708 KI Annotated Anodyne COc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccccc2OC)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095666723 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095666730 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095666732 KI Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(-c4ccc(C#N)cc4)c3)n1)[C@H](CCO)N(C(=O)CC1CC1)C2 ZINC000095666775 KI Annotated Mild CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095668829 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C)OCc2ccccc2-c2ccccc2C1=O ZINC000095678927 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000095678928 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C ZINC000095678929 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000095678930 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C ZINC000095678931 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000095678932 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C ZINC000095678934 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095679087 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)C2CCCC2)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095679088 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)C2CCCC2)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1 ZINC000095679090 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)C2CCCC2)C[C@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095679091 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)C2CCCC2)C[C@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095679092 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)C2CCCC2)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095679094 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C2CCCC2)[C@@H](C)CO3)c1 ZINC000095679096 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C2CCCC2)[C@H](C)CO3)c1 ZINC000095679097 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C2CCCC2)[C@@H](C)CO3)c1 ZINC000095679098 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C2CCCC2)[C@H](C)CO3)c1 ZINC000095679099 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C2CCCC2)[C@@H](C)CO3)c1 ZINC000095679100 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C2CCCC2)[C@H](C)CO3)c1 ZINC000095679101 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C2CCCC2)[C@@H](C)CO3)c1 ZINC000095679103 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C2CCCC2)[C@H](C)CO3)c1 ZINC000095679104 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679121 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095679122 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095679123 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095679124 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095679125 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095679126 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCCC2)C[C@H]1C ZINC000095679127 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095679129 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095679142 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C ZINC000095679241 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C ZINC000095679250 KI Annotated Anodyne COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095679317 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095679348 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095679350 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C ZINC000095679727 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095679892 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095679893 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095679894 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095679896 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095679897 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095679899 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC3CCCCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095679918 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095679979 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(C(F)(F)F)c2)C[C@H]1C ZINC000095679997 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095680027 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095680028 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095680029 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095680030 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095680031 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095680032 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095680033 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095680063 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2ccc(C(F)(F)F)cc2)C[C@H]1C ZINC000095680087 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095680115 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095680116 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095680118 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095680119 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095680120 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095680121 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095680123 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095680124 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095680127 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095680128 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095680130 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095680131 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095680132 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095680134 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095680136 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C ZINC000095680179 KI Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H]1C ZINC000095680228 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095680278 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095680280 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095680281 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095680282 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095680283 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095680284 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095680287 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095680289 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680346 KI Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H]1C ZINC000095680382 KI Annotated Anodyne CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H]1C ZINC000095680383 KI Annotated Anodyne CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H]1C ZINC000095680384 KI Annotated Anodyne CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H]1C ZINC000095680387 KI Annotated Anodyne CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H]1C ZINC000095680388 KI Annotated Anodyne CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H]1C ZINC000095680389 KI Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H]1C ZINC000095680391 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C ZINC000095680464 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1C(=O)O)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680472 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(S(=O)(=O)CC(F)(F)F)C[C@H]1C ZINC000095680514 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680699 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680700 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680702 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680703 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680705 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680707 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680708 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(-c3ccccc3)on2)C[C@H]1C ZINC000095680766 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095680802 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C ZINC000095680803 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C ZINC000095680804 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C ZINC000095680805 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095680806 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095680807 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C ZINC000095680809 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095680810 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 ZINC000095680814 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680822 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680823 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095680824 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680825 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095680826 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680827 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680828 KI Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Nc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095681058 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095681151 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095681153 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095681155 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095681157 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095681158 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095681159 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095686781 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095686782 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095686783 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095686784 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095686785 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095686786 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095686787 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095686788 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095686878 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095686879 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095686880 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095686881 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095686882 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095686883 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095686884 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095686940 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095686941 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095686942 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095686943 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095686944 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095686945 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095686946 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@H](C)NC[C@H]1C ZINC000095687058 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@@H](C)NC[C@@H]1C ZINC000095687059 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@H](C)NC[C@@H]1C ZINC000095687060 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@@H](C)NC[C@@H]1C ZINC000095687061 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@H](C)NC[C@H]1C ZINC000095687062 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@@H](C)NC[C@H]1C ZINC000095687063 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@H](C)NC[C@@H]1C ZINC000095687064 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095687179 KI Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095687186 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095687187 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095687188 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095687189 KI Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095687190 KI Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095687191 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095687192 KI Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095687193 KI Annotated Anodyne COc1ccc(CN2C[C@@H](C)[C@H](OC)CN(C)C(=O)c3ccc(NC(=O)C4CC4)cc3OC[C@H]2C)cc1 ZINC000095687276 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095687389 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095687390 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095687391 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095687392 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095687393 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095687394 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095687395 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095687609 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@H](C)NC[C@H]1C ZINC000095688022 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@@H](C)NC[C@@H]1C ZINC000095688023 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@H](C)NC[C@H]1C ZINC000095688024 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@H](C)NC[C@@H]1C ZINC000095688025 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@@H](C)NC[C@H]1C ZINC000095688026 KI Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C ZINC000095688678 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095688679 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C ZINC000095688680 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095688681 KI Annotated Anodyne CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C ZINC000095688682 KI Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095688683 KI Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095688684 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688878 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688879 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688880 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688881 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688882 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688883 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688884 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688885 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095688937 KI Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H]1C ZINC000095689744 KI Annotated Anodyne CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H]1C ZINC000095689746 KI Annotated Anodyne CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H]1C ZINC000095689748 KI Annotated Anodyne CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H]1C ZINC000095689750 KI Annotated Anodyne CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H]1C ZINC000095689752 KI Annotated Anodyne CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H]1C ZINC000095689754 KI Annotated Anodyne CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H]1C ZINC000095689756 KI Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H]1C ZINC000095689758 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095690061 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095690063 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095690065 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095690067 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095690070 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095690071 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095690074 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095690075 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095690583 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095690585 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095690587 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095690588 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095690590 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095690592 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095690594 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095690596 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCCCC1)[C@H](C)CO2 ZINC000095690833 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCCC1)[C@@H](C)CO2 ZINC000095690921 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCCCC1)[C@H](C)CO2 ZINC000095690935 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCCCC1)[C@@H](C)CO2 ZINC000095691017 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(Cc2ccc3c(c2)OCO3)C[C@H]1C ZINC000095691114 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCCC1)[C@H](C)CO2 ZINC000095691129 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(S(=O)(=O)c2cccc(Cl)c2)C[C@H]1C ZINC000095691141 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCCCC1)[C@@H](C)CO2 ZINC000095691175 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCCCC1)[C@H](C)CO2 ZINC000095691325 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCCCC1)[C@@H](C)CO2 ZINC000095691388 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095691415 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095691496 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095691589 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095691658 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095691678 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095691804 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095691911 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(S(=O)(=O)CC(F)(F)F)C[C@H]1C ZINC000095692014 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cc(-c3ccccc3)on2)C[C@H]1C ZINC000095692019 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095692084 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C ZINC000095692086 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095692091 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095692095 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095692182 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095692210 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095692214 KI Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO2 ZINC000095692241 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095692344 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095692490 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095692533 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095692578 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095692752 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C ZINC000095692775 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C ZINC000095692797 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095692889 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095692983 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C ZINC000095692987 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1C(=O)O)[C@H](C)CO2 ZINC000095692995 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095692999 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C ZINC000095693001 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C ZINC000095693055 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC3CCCCC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095693088 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C ZINC000095693105 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095693108 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095693171 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C ZINC000095693189 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095693203 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095693262 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C ZINC000095693299 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(Cc2cocn2)C[C@@H]1C ZINC000095693377 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095693383 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095693385 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@H](C)NC[C@@H]1C ZINC000095693404 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@@H](C)NC[C@@H]1C ZINC000095693422 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095693428 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2OC[C@H](C)NC[C@@H]1C ZINC000095693442 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095693444 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095693448 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095693454 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095693456 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095693495 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095693503 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095693513 KI Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C ZINC000095693523 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@@H](C)NC[C@H]1C ZINC000095693549 KI Annotated Anodyne COc1ccc(CN2C[C@@H](C)[C@H](OC)CN(C)C(=O)c3cc(NC(=O)C4CC4)ccc3OC[C@H]2C)cc1 ZINC000095693551 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095693557 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095693561 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095693565 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095693575 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2OC[C@H](C)NC[C@@H]1C ZINC000095693579 KI Annotated Anodyne COc1ccc(CN2C[C@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(=O)C4CC4)ccc3OC[C@@H]2C)cc1 ZINC000095693583 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095693609 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095693620 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095693626 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Nc2ccccc2F)C[C@H]1C ZINC000095693635 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095693647 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095693651 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095693656 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095693662 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095693670 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095693674 KI Annotated Anodyne COc1ccc(CN2C[C@@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(=O)C4CC4)ccc3OC[C@H]2C)cc1 ZINC000095693678 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2OC[C@H](C)NC[C@H]1C ZINC000095693688 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095693694 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095693696 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(C(F)(F)F)c2)C[C@H]1C ZINC000095693701 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095693706 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095693710 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095693711 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095693717 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095693721 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095693729 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095693731 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095693733 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095693736 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095693746 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095693754 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095693757 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095693762 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2OC[C@H](C)NC[C@H]1C ZINC000095693764 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095693790 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095693794 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095693808 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095693814 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095693817 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C ZINC000095693838 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095693848 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095693857 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095693880 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095693882 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2OC[C@@H](C)NC[C@H]1C ZINC000095693888 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095693911 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095693921 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@@H](C)NC[C@@H]1C ZINC000095693966 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2OC[C@@H](C)NC[C@@H]1C ZINC000095693968 KI Annotated Anodyne COc1ccc(CN2C[C@H](C)[C@H](OC)CN(C)C(=O)c3cc(NC(=O)C4CC4)ccc3OC[C@@H]2C)cc1 ZINC000095693984 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095693986 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@H](C)NC[C@H]1C ZINC000095693988 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C ZINC000095693996 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699191 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699192 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699193 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699194 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699195 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699196 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699197 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699198 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699223 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699224 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699225 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699226 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699227 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699228 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699229 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699230 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095699305 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095699306 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095699307 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095699308 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095699309 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095699310 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095699311 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095699312 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699418 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699419 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699420 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699421 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699422 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699423 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095699731 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095699732 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095699733 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095699734 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095699735 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095699736 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095699737 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095699738 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095699778 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095699779 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095699780 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095699813 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095699814 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095699815 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095699816 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095699817 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095699818 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095699975 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095699976 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095699977 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095699978 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095699979 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095699980 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095699981 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095699982 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095700112 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095700113 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095700114 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095700115 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095700116 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095700117 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095700118 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095700119 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095700255 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095700256 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095700257 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095700258 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095700259 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095700260 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095700261 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095700443 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095700444 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095700445 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095700446 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095700447 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095700448 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095700463 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095700464 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095700465 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095700466 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095700467 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095700468 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095700469 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095700470 KI Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700583 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700584 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700585 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700586 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700587 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700588 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700589 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700590 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700691 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095700861 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095700862 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095700863 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095700864 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095700865 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095700866 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095700867 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095700868 KI Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701035 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701036 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701037 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701038 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701039 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701040 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701041 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701042 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095701052 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095701053 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095701054 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701134 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701135 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095701136 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701137 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701138 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701139 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095701140 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701141 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095701189 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095701190 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095701191 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095701192 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095701193 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095701194 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095701195 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095701196 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095701434 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095701435 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095701436 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095701437 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095701438 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095701439 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095701440 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095701922 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095701923 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095701924 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095701925 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095701926 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095701927 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095701928 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095701929 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1F ZINC000095702042 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1F ZINC000095702043 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095702044 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1F ZINC000095702045 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1F ZINC000095702046 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1F ZINC000095702047 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095702048 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1F ZINC000095702049 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095702755 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095702756 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095702757 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095702758 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095702930 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095702931 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O ZINC000095702932 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095702933 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095702934 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095702935 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O ZINC000095702936 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095702937 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703041 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703042 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703043 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703044 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703045 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703046 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703047 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095703284 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095703285 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095703286 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095703287 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095703288 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095703289 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095703290 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095703291 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703361 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703362 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095703363 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703364 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703365 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703366 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095703367 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703368 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095703434 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095703435 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095703650 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095703651 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095703652 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095703653 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708329 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708330 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095708331 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708332 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708333 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095708334 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095708351 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4F)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095708352 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708353 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708354 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708355 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708356 KI Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708357 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095708398 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095708399 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095708400 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095708401 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095708402 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095708403 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095708404 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccc(F)cc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095708405 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095710337 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095710340 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095710341 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095710344 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095710346 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095710348 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095710350 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095710690 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095710692 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O ZINC000095710694 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095710696 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095710699 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O ZINC000095710701 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095710703 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095711226 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095711227 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095711229 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095711231 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095711233 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095711235 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095711237 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095711239 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095711241 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095711243 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095711245 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095711248 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095711250 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095711252 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095711254 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095711256 KI Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712085 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712087 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712089 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712091 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712092 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712094 KI Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712096 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095713704 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095713708 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095713713 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095713719 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095713721 KI Annotated Mild COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095715912 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)Nc2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095715915 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095715917 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)Nc2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095715919 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095715922 KI Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095715924 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1F ZINC000095717107 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1F ZINC000095717109 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095717111 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1F ZINC000095717114 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1F ZINC000095717116 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccc1F ZINC000095717118 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095717120 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1F ZINC000095717123 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccc(C(=O)O)c2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726268 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccc(C(=O)O)c2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726270 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccc(C(=O)O)c2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726272 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccc(C(=O)O)c2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726274 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccc(C(=O)O)c2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726276 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccc(C(=O)O)c2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726278 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccc(C(=O)O)c2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726280 KI Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccc(C(=O)O)c2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726282 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095732107 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095732133 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095732145 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095732250 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095732427 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095732609 KI Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095732756 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095733106 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095733111 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095733119 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095733127 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095733135 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095733139 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095733162 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095733184 KI Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095733206 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095733259 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095733270 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095733295 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095733301 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095733327 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095733334 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095733387 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095733398 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095733425 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095733456 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095733628 KI Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095733724 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095733743 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095733793 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095733861 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095733869 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095733872 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095733878 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095733915 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095733938 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095734092 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095734222 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095734345 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095734427 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095734487 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095734516 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095734578 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095734580 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095734805 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095734879 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095734969 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095735041 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095735050 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095735116 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095735120 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095735144 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095735151 KI Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735239 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095735319 KI Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735333 KI Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095735372 KI Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735392 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095735485 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095735605 KI Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735655 KI Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735663 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095735720 KI Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095735761 KI Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735785 KI Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2 ZINC000095755040 KI Annotated Anodyne Cn1cc([C@H]2N3[C@H](C(=O)O[C@H](c4ccccc4)[C@@H]3c3ccccc3)[C@@H](C(=O)O)[C@]23C(=O)Nc2ccc(I)cc23)cn1 ZINC000095771707 KI Annotated Anodyne O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(I)cc31)[C@H]2c1cncnc1 ZINC000095771774 KI Annotated Anodyne O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)O)[C@H]12 ZINC000095783695 KI Annotated Mild CCc1cccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)c1 ZINC000095783836 KI Annotated Anodyne COc1ccc(COC[C@]23N=C4Sc5ccc([N+](=O)[O-])cc5C(=O)N4[C@H](c4ccccc4O2)[C@H]3CO)cc1 ZINC000095783888 KI Annotated Bother COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CCCCC2)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O ZINC000095783922 KI Annotated Anodyne O=C1N(CCS(=O)(=O)c2ccccc2)c2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]12CCS(=O)(=O)c1ccccc1 ZINC000095784044 KI Annotated Anodyne O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CCCO)cc31)[C@H]2c1ccc(O)cc1 ZINC000095784060 KI Annotated Mild C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(C#CCCO)cc12 ZINC000095784063 KI Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)C(=O)OC ZINC000095784077 KI Annotated Mild C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12 ZINC000095784084 KI Annotated Mild C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12 ZINC000095784090 KI Annotated Mild O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CCCO)cc31)[C@H]2c1ccc(OCCO)cc1 ZINC000095784093 KI Annotated Mild O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CCCO)cc31)[C@H]2c1ccc(OCCO)cc1 ZINC000095784106 KI Annotated Mild C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12 ZINC000095784115 KI Annotated Mild C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCCO)cc12 ZINC000095784219 KI Annotated Mild CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCCCCO)C2)c2ccccc21 ZINC000095784305 KI Annotated Anodyne O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12 ZINC000095784338 KI Annotated Anodyne O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1OCCO ZINC000095784353 KI Annotated Anodyne CN(C)CCCNC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)N(C2CCCCC2)[C@@H]1c1ccc(CO)cc1I ZINC000095784399 KI Annotated Bother COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O ZINC000095784432 KI Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC ZINC000095784447 KI Annotated Mild O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)O)[C@H]12 ZINC000095784454 KI Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O)C(=O)OC ZINC000095784460 KI Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O)C(=O)OC ZINC000095784519 KI Annotated Mild C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccccc2OCCO)[C@]12C(=O)Nc1ccc(C#CCCO)cc12 ZINC000095784530 KI Annotated Mild O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12 ZINC000095784534 KI Annotated Mild C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccccc2OCCO)[C@]12C(=O)Nc1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12 ZINC000095784548 KI Annotated Mild O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CCCO)cc31)[C@H]2c1ccccc1OCCO ZINC000095784576 KI Annotated Mild O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccc(OCCO)cc1 ZINC000095784595 KI Annotated Anodyne COc1ccc(COC[C@]23N=C4SCc5ccccc5C(=O)N4[C@H](c4ccccc4O2)[C@H]3CO)cc1 ZINC000095784789 KI Annotated Anodyne COc1ccc(COC[C@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3COC(=O)c2ccccc2)cc1 ZINC000095784814 KI Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O ZINC000095785165 KI Annotated Anodyne O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CCCO)cc31)[C@H]2c1ccccc1OCCO ZINC000095785169 KI Annotated Mild O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12 ZINC000095785183 KI Annotated Anodyne O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12 ZINC000095785318 KI Annotated Mild COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1 ZINC000095785387 KI Annotated Anodyne NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000095785406 KI Annotated Mild O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)O)[C@H]12 ZINC000095785436 KI Annotated Mild O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]12CCS(=O)(=O)c1ccccc1 ZINC000095785454 KI Annotated Anodyne O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12CCS(=O)(=O)c1ccccc1 ZINC000095785456 KI Annotated Anodyne O=C1N(CCS(=O)(=O)c2ccccc2)c2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12CCS(=O)(=O)c1ccccc1 ZINC000095785459 KI Annotated Anodyne C[C@@H]1CC(=O)[C@]2(C)CC[C@]3(C)[C@H](C(=O)[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C ZINC000095786021 KI Annotated Anodyne C[C@H]1CC(=O)[C@]2(C)CC[C@]3(C)[C@H](C(=O)[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C ZINC000095786023 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)Nc2ccc(F)cc2)C1 ZINC000095793630 KI Annotated Anodyne COc1cc(CN2CC3(CCN(C(=O)NC(C)C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095793698 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095793972 KI Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095794376 KI Annotated Anodyne CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095794463 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095794465 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095794649 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095794650 KI Annotated Mild CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095795984 KI Annotated Anodyne CCCNC(=O)N1CC2(CCN(Cc3cccc(OC)c3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095795998 KI Annotated Anodyne CCCNC(=O)N1CC2(CCN(Cc3cccc(OC)c3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095796000 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(Cc2ccccc2OC)C1 ZINC000095796008 KI Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095796074 KI Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095796114 KI Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095796116 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000095796124 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000095796125 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C ZINC000095796147 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095796164 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C ZINC000095796230 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC1CCCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095796290 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)c2cccc(F)c2)C1 ZINC000095796313 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)c2cccc(F)c2)C1 ZINC000095796314 KI Annotated Anodyne CCCNC(=O)N1CC2(CCN(C(=O)Nc3cccc(F)c3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095796321 KI Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)Nc4c(C)noc4C)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095796370 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)Nc2ccc(F)cc2)C1 ZINC000095796371 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)Nc2ccc(F)cc2)C1 ZINC000095796372 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095796377 KI Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)Nc4c(C)noc4C)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095796420 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095796492 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)c2ccccn2)CC1 ZINC000095796621 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)c2ccccn2)CC1 ZINC000095796622 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C ZINC000095796630 KI Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796660 KI Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796661 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(Cc2cccnc2)CC1 ZINC000095796662 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(Cc2cccnc2)CC1 ZINC000095796663 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095796686 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095796713 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@@H](C)NC[C@@H]1C ZINC000095796762 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC1CCCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095796766 KI Annotated Anodyne O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1 ZINC000095797698 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095797917 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095797962 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095797980 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095798005 KI Annotated Anodyne C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccc(C#CCCO)cc12 ZINC000095798333 KI Annotated Mild COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C(=O)CC2CC2)CC1 ZINC000095798474 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C(=O)CC2CC2)CC1 ZINC000095798475 KI Annotated Anodyne COc1ccc(NC(=O)N2CCC3(CC2)CN(C(=O)c2cccnc2)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095798503 KI Annotated Anodyne COc1ccc(NC(=O)N2CCC3(CC2)CN(C(=O)c2cccnc2)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095798504 KI Annotated Anodyne O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O ZINC000095808502 KI Annotated Reactive CC(/C=C/C(=O)NO)=C\c1ccccc1OCc1cn(-c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)nn1 ZINC000095809254 KI Annotated Bother CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095833881 KI Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095833938 KI Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095834566 KI Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095834976 KI Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095835275 KI Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095837083 KI Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095846653 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000095848699 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2 ZINC000095852665 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O ZINC000095854198 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2 ZINC000095854400 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2 ZINC000095855714 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O ZINC000095857358 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2 ZINC000095861622 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2 ZINC000095862690 KI Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000095862754 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095864571 KI Annotated Anodyne COc1ccc(CN2CC3(CN(Cc4ccccc4OC)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1 ZINC000095864652 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095864736 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095864738 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095864785 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095864891 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C ZINC000095864913 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095864978 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095865083 KI Annotated Anodyne COc1ccc(CN2C[C@H](C)[C@@H](OC)CN(C)C(=O)c3ccc(NC(=O)C4CC4)cc3OC[C@@H]2C)cc1 ZINC000095865097 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Nc2c(C)noc2C)C1 ZINC000095865099 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095865111 KI Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)c1 ZINC000095865158 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C ZINC000095865223 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095865228 KI Annotated Anodyne CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(Br)c3)c2[C@@H]1CCO ZINC000095865248 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095865263 KI Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C ZINC000095865296 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)c2ccc(F)cc2)C1 ZINC000095865344 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)c2ccc(F)cc2)C1 ZINC000095865345 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095865358 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(Cc2ccccn2)C1 ZINC000095865359 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(Cc2ccccn2)C1 ZINC000095865360 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C(=O)Nc2ccccc2F)C1 ZINC000095865376 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C(=O)Nc2ccccc2F)C1 ZINC000095865377 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095865454 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)NC2CCCC2)C1 ZINC000095865477 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)NC2CCCC2)C1 ZINC000095865478 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095865562 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095865563 KI Annotated Anodyne CCCC(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865598 KI Annotated Anodyne CCCC(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865600 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2cccc(F)c2)CC1 ZINC000095865638 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095865639 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095865640 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(C)c2)C1 ZINC000095865651 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)Cc2ccncc2)CC1 ZINC000095865659 KI Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)Nc4c(C)noc4C)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095865660 KI Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)Nc4c(C)noc4C)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095865661 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(CC2CCOCC2)CC1 ZINC000095865678 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(CC2CCOCC2)CC1 ZINC000095865679 KI Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(F)cc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865689 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095865693 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095865696 KI Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(F)cc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865710 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095865721 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095865723 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(C)c2)C1 ZINC000095865735 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(C)c2)C1 ZINC000095865745 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(C)c2)C1 ZINC000095865746 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095865747 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095865748 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Nc2ccc3c(c2)OCO3)C1 ZINC000095865769 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095865775 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095865777 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095865800 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095865801 KI Annotated Anodyne COc1cccc(CN2CC3(CN(C(=O)Nc4c(C)noc4C)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 ZINC000095865821 KI Annotated Anodyne COc1cccc(CN2CC3(CN(C(=O)Nc4c(C)noc4C)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1 ZINC000095865822 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CCN(CC2CC2)CC1 ZINC000095865832 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CCN(CC2CC2)CC1 ZINC000095865834 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(Cc2nccs2)C1 ZINC000095865835 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(Cc2nccs2)C1 ZINC000095865836 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)Nc2c(C)noc2C)CC1 ZINC000095865892 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)Nc2c(C)noc2C)CC1 ZINC000095865928 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Nc2c(C)noc2C)C1 ZINC000095865950 KI Annotated Anodyne COc1cccc(CN2CCC3(CC2)CN(C(=O)C2CC2)[C@H](CO)c2c3c3ccc(OC)cc3n2C)c1 ZINC000095865956 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CCCCC2)C1 ZINC000095865962 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Nc2c(C)noc2C)C1 ZINC000095865978 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000095865979 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000095865980 KI Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095867064 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095867065 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095867119 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095867120 KI Annotated Anodyne CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095867172 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095867173 KI Annotated Mild COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)Cc2ccncc2)CC1 ZINC000095867439 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095867455 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Nc2c(C)noc2C)C1 ZINC000095867509 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095867514 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095867515 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(Cc2nccs2)C1 ZINC000095867542 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(Cc2nccs2)C1 ZINC000095867543 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(Cc2cc(-c3ccccc3)on2)CC1 ZINC000095867569 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(Cc2cc(-c3ccccc3)on2)CC1 ZINC000095867570 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(Cc2nccs2)CC1 ZINC000095867634 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(Cc2nccs2)CC1 ZINC000095867635 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)Cc2ccncc2)CC1 ZINC000095867690 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095867693 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000095867700 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095867706 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095867707 KI Annotated Anodyne COc1cc(CN2CC3(CCN(C(=O)c4cccnc4)CC3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095867793 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095867802 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095867822 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095867841 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095867842 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095867883 KI Annotated Anodyne C=CCOC(=O)c1oc(COC[C@@H](NC(=O)N(C)Cc2ccccc2)c2ccccc2)c(C(=O)OC)c1C(=O)OC ZINC000095868006 KI Annotated Mild CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccc4c(c3)COC4)CC[C@@H]21 ZINC000095868050 KI Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(-c4ccc(C#N)cc4)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2 ZINC000095868085 KI Annotated Mild CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@H](C)NC[C@@H]1C ZINC000095868099 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C ZINC000095868111 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095868130 KI Annotated Anodyne CS(=O)(=O)N1Cc2cc(C(=O)NCC3CCCCC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO ZINC000095868140 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@H](C)NC[C@@H]1C ZINC000095868185 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C ZINC000095868245 KI Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095868253 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095868335 KI Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095868337 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(=O)c2ccccc2)C1 ZINC000095868402 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)C2CC2)CC1 ZINC000095868422 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)C2CC2)CC1 ZINC000095868423 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(C(=O)CC2CC2)CC1 ZINC000095868451 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(C(=O)CC2CC2)CC1 ZINC000095868452 KI Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868497 KI Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(F)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868498 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000095868503 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000095868504 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C(=O)C2CC2)CC1 ZINC000095868624 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CCN(C(=O)C2CC2)CC1 ZINC000095868625 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(C(=O)C4CCOCC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1 ZINC000095868658 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095868718 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095868719 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095868723 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(=O)c2ccccc2F)C1 ZINC000095868724 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccc(F)c1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095868729 KI Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095868730 KI Annotated Anodyne COc1ccc(CN2CC3(CCN(C(=O)C4CCOCC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1 ZINC000095868732 KI Annotated Anodyne COc1cccc(CN2CC3(CCN(CC4CCOCC4)CC3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 ZINC000095868737 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CCN(C(=O)C2CC2)CC1 ZINC000095868855 KI Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CCN(C(=O)C2CC2)CC1 ZINC000095868856 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095868963 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095869084 KI Annotated Anodyne [N-]=[N+]=NCCOCCNC(=O)CCCOc1ccc(CSc2nnc(-c3ccc(F)cc3)o2)nc1 ZINC000095872103 KI Annotated Clean COc1cc(/C=C/C(=O)/C=C2/C=C(c3ccc(O)c(OC)c3)SC(NCCCC[S@](C)=O)=N2)ccc1O ZINC000095872483 KI Annotated Mild COc1cc(/C=C/C(=O)/C=C2/C=C(c3ccc(O)c(OC)c3)SC(NCCCC[S@@](C)=O)=N2)ccc1O ZINC000095872484 KI Annotated Mild COc1cc(/C=C/C(=O)CC2=N/C(=N/CCN3CCOCC3)S[C@H](c3ccc(O)c(OC)c3)C2)ccc1O ZINC000095872526 KI Annotated Mild COc1cc(/C=C/C(=O)CC2=N/C(=N/CCN3CCOCC3)S[C@@H](c3ccc(O)c(OC)c3)C2)ccc1O ZINC000095872527 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095872553 KI Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095872554 KI Annotated Mild COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCCCN4CCOCC4)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095872561 KI Annotated Mild COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCCCN4CCOCC4)cc4c3[C@@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095872562 KI Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C)OCc2ccccc2-c2ccccc2C1=O ZINC000095872589 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000095872593 KI Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C ZINC000095872611 KI Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C)OCc2ccccc2-c2ccccc2C1=O ZINC000095872645 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000095872704 KI Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C ZINC000095872713 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095873106 KI Annotated Anodyne COc1ccc(NC(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(C(=O)N(C)C)c4)ccc2N(C)[C@H]3CO)cc1 ZINC000095878738 KI Annotated Anodyne COc1ccc(NC(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5cccc(C(=O)N(C)C)c5)cc4[C@@H]32)cc1 ZINC000095878739 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095884685 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095884686 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095884687 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884822 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884823 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884824 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884825 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884826 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884827 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884828 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1 ZINC000095884829 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095884888 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095884889 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095884890 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095884891 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095884892 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1 ZINC000095884893 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885136 KI Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885137 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885138 KI Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885139 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885140 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885141 KI Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885142 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885143 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885144 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885145 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885146 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885147 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885148 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)c1ccccc1 ZINC000095885149 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095885256 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095885257 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095885258 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095885259 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095885260 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886580 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886581 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886582 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886583 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886584 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886585 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886586 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095886599 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095886600 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095886601 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095886602 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095886603 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095886604 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095886820 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095886821 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095886822 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095886823 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095886824 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095886825 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)Nc1nccs1 ZINC000095886826 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886931 KI Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886932 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886933 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886934 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886935 KI Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886936 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886937 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886938 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886939 KI Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886940 KI Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886941 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886942 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886943 KI Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886944 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1 ZINC000095886945 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095887423 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095887428 KI Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095887432 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095887435 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095887437 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095887440 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887806 KI Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887807 KI Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887808 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887809 KI Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887810 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095888489 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095888490 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095888491 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095888492 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095888493 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095888494 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095888495 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095888496 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3)CC[C@@H]21 ZINC000095889336 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3)CC[C@H]21 ZINC000095889337 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3)CC[C@H]21 ZINC000095889338 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3)CC[C@@H]21 ZINC000095889339 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3)CC[C@H]21 ZINC000095889340 KI Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1 ZINC000095891632 KI Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1 ZINC000095891633 KI Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1 ZINC000095891634 KI Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1 ZINC000095891635 KI Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1 ZINC000095891636 KI Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1 ZINC000095891637 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095891838 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095891839 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095891840 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095891841 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095891842 KI Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095891843 KI Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892068 KI Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892069 KI Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892070 KI Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892071 KI Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892072 KI Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892073 KI Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)Nc4ccc(Cl)cc4)O[C@@H]2CO3)no1 ZINC000095892137 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095892204 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095892205 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095892206 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095892207 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095892208 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095892209 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095892210 KI Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095892211 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892354 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892355 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892356 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892357 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892358 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892359 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095892401 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095892402 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095892403 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095892404 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095892405 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892474 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892475 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892476 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892477 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892478 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892479 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892480 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892481 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccc4c(c3)CCCC4)CC[C@@H]21 ZINC000095892530 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3F)O[C@@H]1CO2 ZINC000095892531 KI Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892580 KI Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892581 KI Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892582 KI Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892583 KI Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892584 KI Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892585 KI Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892586 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3cc(F)ccc3F)CC[C@@H]21 ZINC000095892717 KI Annotated Mild CC(C)c1ccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccno5)cc4C(=O)N3C)O2)cc1 ZINC000095892746 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095892804 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095892805 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095892806 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892807 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892808 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892809 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892810 KI Annotated Anodyne Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)cc1 ZINC000095892879 KI Annotated Anodyne Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)cc1 ZINC000095892880 KI Annotated Anodyne Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)cc1 ZINC000095892881 KI Annotated Anodyne Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)cc1 ZINC000095892882 KI Annotated Anodyne Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)cc1 ZINC000095892883 KI Annotated Anodyne CC(C)c1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cnccn5)cc4C(=O)N3C)O2)c1 ZINC000095892976 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095893015 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095893016 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095893017 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893018 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095893019 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893020 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095893021 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893022 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893023 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095893024 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893025 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893026 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 ZINC000095893027 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893028 KI Annotated Anodyne Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]1CO2 ZINC000095893029 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893073 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893074 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893075 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893076 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893077 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893078 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893079 KI Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1 ZINC000095893080 KI Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3Cl)O[C@@H]1CO2 ZINC000095893089 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095893145 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095893146 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095893147 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095893148 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095893149 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095893150 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095893151 KI Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095893152 KI Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5cccc(C(=O)N(C)C)c5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000095898794 KI Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5cccc(C(=O)N(C)C)c5)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000095898795 KI Annotated Anodyne CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO ZINC000095898828 KI Annotated Mild CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO ZINC000095898829 KI Annotated Mild CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5ccc(C(=O)N(C)C)cc5)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000095898845 KI Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5ccc(C(=O)N(C)C)cc5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000095898846 KI Annotated Anodyne CN(C)C(=O)c1cccc(-c2cccc(-c3nc(C(=O)N4CCOCC4)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)c1 ZINC000095898859 KI Annotated Anodyne CN(C)C(=O)c1cccc(-c2cccc(-c3nc(C(=O)N4CCOCC4)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)c1 ZINC000095898860 KI Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(C5=CCCC5)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000095898865 KI Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(C5=CCCC5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000095898866 KI Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(C4=CCCC4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000095898878 KI Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(C4=CCCC4)c3)n1)[C@@H](CCO)N([S@](=O)C(C)(C)C)C2 ZINC000095898879 KI Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5ccc(C#N)cc5)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000095898880 KI Annotated Mild CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5ccc(C#N)cc5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000095898881 KI Annotated Mild CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO ZINC000095899006 KI Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO ZINC000095899007 KI Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO ZINC000095899008 KI Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO ZINC000095899009 KI Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO ZINC000095899010 KI Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO ZINC000095899011 KI Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO ZINC000095899012 KI Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO ZINC000095899013 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095899850 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095899851 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095899852 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095899853 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095899854 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095899855 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095899856 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095899857 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095900404 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095900405 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095900406 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095900407 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095900408 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095900409 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095900410 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095900411 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900442 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900443 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900444 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900445 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900446 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900447 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900448 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095900974 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095900975 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095900976 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095900977 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095900978 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095900979 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095900980 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095900981 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N4CCc5ccccc5C4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095900986 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N4CCc5ccccc5C4)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095900987 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCc5ccccc5C4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095900988 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCc5ccccc5C4)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095900989 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCc5ccccc5C4)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095900990 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N4CCc5ccccc5C4)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095900991 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N4CCc5ccccc5C4)O[C@H](CO)[C@H]2O3)cc1 ZINC000095900992 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095901049 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095901050 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095901051 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095901052 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095901053 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@H]2O3)cc1 ZINC000095901054 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901073 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901074 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901075 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901076 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901077 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901078 KI Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901079 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)Nc1ccccc1F ZINC000095901095 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)Nc1ccccc1F ZINC000095901096 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)Nc1ccccc1F ZINC000095901097 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)Nc1ccccc1F ZINC000095901098 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)Nc1ccccc1F ZINC000095901099 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)Nc1ccccc1F ZINC000095901100 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)Nc1ccccc1F ZINC000095901101 KI Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)Nc1ccccc1F ZINC000095901102 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901113 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901114 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901115 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901116 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901117 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901118 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901119 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901120 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 ZINC000095901216 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 ZINC000095901217 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 ZINC000095901218 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 ZINC000095901219 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 ZINC000095901220 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 ZINC000095901221 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 ZINC000095901222 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 ZINC000095901223 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095901658 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095901659 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095901660 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095901661 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 ZINC000095901662 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095901663 KI Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 ZINC000095901664 KI Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095901665 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095901713 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095901714 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095901715 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095901716 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095901717 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@H]2O3)cc1 ZINC000095901718 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 ZINC000095901790 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 ZINC000095901791 KI Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1 ZINC000095901792 KI Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 ZINC000095901793 KI Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1 ZINC000095901794 KI Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 ZINC000095901795 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095901869 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095901870 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095901871 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095901872 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095901873 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095901874 KI Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@H]2O3)cc1 ZINC000095901875 KI Annotated Anodyne CCC(=O)O[C@H]1[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@]23CO[C@]1(C)[C@@H]2[C@H]1[C@@H](CC(=O)OC1(C)C)[C@H](OC(=O)c1ccccc1)C3=O ZINC000095909253 KI Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12 ZINC000095909393 KI Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)O[C@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000095909394 KI Annotated Anodyne in-vitro biogenic CCO[C@@]12C[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3C[C@H](OC=O)[C@@H]([C@@H]31)[C@](C)([C@@H]1C[C@H](C)[C@@H](C)C(=O)O1)O2 ZINC000095909536 KI Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(C)C=C[C@@]3(C[C@]43C(=O)O[C@@H]4[C@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(=O)C=C(C)C)[C@H]43)[C@](C)(O)CC[C@H]12 ZINC000095909662 KI Annotated Mild in-vitro biogenic C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(C)C=C[C@@]3(C[C@]43C(=O)O[C@@H]4[C@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(=O)/C(C)=C/C)[C@H]43)[C@](C)(O)CC[C@H]12 ZINC000095909663 KI Annotated Mild in-vitro biogenic COc1c2c(c3c(c1OC)[C@@]1(OC)C4=C(C(=O)[C@H](OC)[C@@]1(OC)O3)[C@H](O)C[C@@H](c1ccccc1)O4)[C@H](O)C[C@@H](c1ccccc1)O2 ZINC000095909995 KI Annotated Mild in-vitro biogenic C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@]23C(=C[C@H](OC(=O)[C@@H](C)CC)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000095910027 KI Annotated Mild in-vitro biogenic CC(=O)OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=CCC[C@@H]21)COC(C)=O ZINC000095910137 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H](C)CC(=O)Oc1c(OC(=O)C[C@H](C)O)c(-c2ccc(O)cc2)c(OC(=O)C[C@@H](C)OC(C)=O)c(OC(=O)C[C@H](C)O)c1-c1ccc(O)cc1 ZINC000095910249 KI Annotated Anodyne in-vitro biogenic CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@H](c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000095910283 KI Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34O[C@]3(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C4(C)C ZINC000095910303 KI Annotated Mild CCO[C@@H]1CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC(=O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)OC1(C)C ZINC000095910407 KI Annotated Anodyne C=C1[C@@H](OC(=O)C[C@@H](NC)c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000095910420 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H]1[C@H](O)[C@H]2[C@](C)(C3=CC[C@@H](c4ccoc4)[C@@]31C)[C@H](OC(C)=O)C[C@H]1C(C)(C)O[C@H]3CC(=O)C[C@]312 ZINC000095910462 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)C(=CC[C@H]2c2ccoc2)[C@]2(C)C(=O)C[C@H]3C(C)(C)O[C@H]4CC(=O)C[C@]43[C@@H]12 ZINC000095910466 KI Annotated Anodyne in-vitro biogenic C=C1[C@H]2[C@@H](O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@H]1OC(=O)C[C@@H](c1ccccc1)N(C)C)[C@@]3(C)CO ZINC000095910707 KI Annotated Mild in-vitro biogenic CC1(C)C(=O)CC[C@@]2(C)[C@@H]1C(=O)C[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@](C)(O)[C@H](C(=O)O)CC[C@]3(C(=O)O)CC[C@@H]21 ZINC000095910717 KI Annotated Anodyne in-vitro biogenic COc1c2c(c3c(c1OC)[C@@]1(OC)C4=C(C(=O)[C@H](OC)[C@@]1(OC)O3)[C@H](O)C[C@H](c1ccccc1)O4)[C@H](O)C[C@H](c1ccccc1)O2 ZINC000095911220 KI Annotated Mild in-vitro biogenic CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C3=CC[C@@]21C)OO4 ZINC000095911234 KI Annotated Anodyne CC[C@]1([C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)O[C@@]12C[C@H](O)[C@@H]1[C@](C)(CC[C@H]3C(C)(C)C(=O)CC[C@]13C)[C@@H]2C ZINC000095911279 KI Annotated Anodyne in-vitro biogenic C=C1C[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@](C)(O)[C@H](OC(=O)[C@H](C)CC)[C@@H]2[C@H]1OC(C)=O ZINC000095911439 KI Annotated Mild in-vitro biogenic C=C1C[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000095911442 KI Annotated Mild in-vitro biogenic C=C1C[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]2[C@H]1OC(C)=O ZINC000095911444 KI Annotated Mild in-vitro biogenic C=C1C[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095911445 KI Annotated Mild in-vitro biogenic C=C1C[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1O ZINC000095911446 KI Annotated Mild in-vitro biogenic CC(=O)O[C@H]1CC(=O)C(C)(C)[C@@H](O)/C=C(/C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C ZINC000095911450 KI Annotated Anodyne in-vitro biogenic C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O ZINC000095911578 KI Annotated Anodyne CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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 ZINC000095911622 KI Annotated Anodyne COc1ccc([C@]23C[C@@H](/C=C/c4cc(OC)c(OC)cc4OC)O[C@@]2(O)C(=O)c2c(O)cc(OC)cc2O3)cc1 ZINC000095912028 KI Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@@H](OC(=O)[C@H](C)CC)[C@H]12)C3(C)C ZINC000095912156 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)[C@H](C)CC)CC(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000095912157 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](O)[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000095912245 KI Annotated Mild in-vitro biogenic CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)CC(=C[C@H](O[C@@H]13)[C@]24C)[C@H]5[C@@H]6OC(=O)c1ccc(OC)cc1 ZINC000095912645 KI Annotated Anodyne in-vitro biogenic CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C=CC2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4 ZINC000095912654 KI Annotated Anodyne in-vitro biogenic COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4C(=O)OC[C@H]4Cc4ccc(OC)c(OC)c4)cc3[C@@H]2CO)ccc1O ZINC000095912730 KI Annotated Anodyne in-vitro biogenic COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@@H]21 ZINC000095913381 KI Annotated Mild in-vitro biogenic COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@@H]5[C@@](C)(CO)[C@H](O)CC[C@@]54C)C[C@]3(C)CC[C@H]21 ZINC000095913382 KI Annotated Mild in-vitro biogenic COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@@H]5[C@@](C)(CO)[C@H](O)CC[C@@]54C)C[C@]3(C)CC[C@@H]21 ZINC000095913383 KI Annotated Mild in-vitro biogenic COC(=O)[C@]1(C)[C@H]2CC[C@@]3(C)CC4=CC(=O)[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@H]1O ZINC000095913384 KI Annotated Mild in-vitro biogenic COC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@@H]5[C@@](C)(CO)[C@H](O)CC[C@@]54C)C[C@]3(C)CC[C@H]21 ZINC000095913385 KI Annotated Mild in-vitro biogenic COC(=O)[C@]1(C)[C@H]2CC[C@@]3(C)CC4=CC(=O)[C@@H]5[C@@](C)(CO)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@H]1O ZINC000095913386 KI Annotated Mild in-vitro biogenic CCC[C@H](C)[C@@H](O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@@H](O)[C@H]1O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/[C@H]1CC=CC(=O)O1 ZINC000095913396 KI Annotated Anodyne C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000095914072 KI Annotated Mild in-vitro biogenic CC(C)(O)C1=CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000095914382 KI Annotated Anodyne CC(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@@]34C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12CO4 ZINC000095914569 KI Annotated Anodyne C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H]6C(C)(C)OC(=O)C[C@H]7OO[C@@H](C[C@@]34C)[C@H]5C[C@@]67O)O2)OC1=O ZINC000095914588 KI Annotated Reactive in-vitro biogenic C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(O)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O ZINC000095915086 KI Annotated Anodyne in-vitro biogenic C=C(C)[C@H](O)Cc1c(O)c2c(c3c1O[C@@H](C)C3(C)C)O[C@@]13C(=C[C@@]4(OC)C[C@@H]1C(C)(C)O[C@]3(C/C=C(/C)C(=O)O)C4=O)C2=O ZINC000095915102 KI Annotated Mild in-vitro biogenic C=C(C)[C@@H](O)Cc1c(O)c2c(c3c1O[C@@H](C)C3(C)C)O[C@@]13C(=C[C@@]4(OC)C[C@@H]1C(C)(C)O[C@]3(C/C=C(/C)C(=O)O)C4=O)C2=O ZINC000095915112 KI Annotated Mild in-vitro biogenic CO[C@]12C=C3C(=O)c4c(O)c(CCC(C)(C)O)c5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(C/C=C(/C)C(=O)O)C2=O)C(C)(C)[C@H](C)O5 ZINC000095915113 KI Annotated Mild in-vitro biogenic CO[C@H]1[C@@H]2C(=O)c3c(O)c(CCC(C)(C)O)c4c(c3O[C@]23[C@@H]2C[C@@]1(OC)C(=O)[C@@]3(C/C=C(/C)C(=O)O)OC2(C)C)C(C)(C)[C@H](C)O4 ZINC000095915114 KI Annotated Anodyne in-vitro biogenic CO[C@]12C[C@@H]3C(C)(C)O[C@](C/C=C(/C)C(=O)O)(C1=O)[C@@]31Oc3c(c(O)c(CC=C(C)C)c4c3C(C)(C)[C@H](C)O4)C(=O)[C@H]1[C@@H]2O ZINC000095915115 KI Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000095918700 KI Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(C)=O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095918701 KI Annotated Anodyne CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C=C(O)C(=O)C(C)(C)[C@@H]1CC3 ZINC000095918812 KI Annotated Anodyne C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@@H]1C[C@@]3(O)OC[C@]1(C)C(=C3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000095918904 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@H](OC(C)=O)[C@@H]12)C3(C)C ZINC000095918907 KI Annotated Mild in-vitro biogenic C=C1[C@H](OC(=O)/C=C\c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O ZINC000095918924 KI Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095918963 KI Annotated Mild in-vitro biogenic C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]1OC(C)=O ZINC000095919081 KI Annotated Mild in-vitro biogenic COc1ccc(C(=O)O[C@H]2[C@](O)(COC(C)=O)[C@H]3CC[C@@]24[C@H]2C[C@H]5[C@@]6(CCC[C@@]5(C)CN(C)[C@H]26)[C@H]4C3)cc1OC ZINC000095919343 KI Annotated Anodyne in-vitro biogenic CC(=O)Oc1c(O)c(C[C@H](C)OC(C)C)c(O)c2c1[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O ZINC000095919421 KI Annotated Mild in-vitro biogenic C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@@H](N)c4cc(O)c(c(Cl)c4)O[C@H]4c5ccc3cc5C3=CC=C[C@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@H](O)[C@H]3O)c2NC1=O ZINC000096006109 KI Annotated Anodyne in-vivo C[C@@]1(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O ZINC000096014968 KI Annotated Bother in-vitro metabolite Cc1ccc(S(=O)(=O)OC[C@@H]2CN3[C@@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 ZINC000096017958 KI Annotated Mild CC[C@@H](CO)Nc1cccc2c1S(=O)(=O)N(Cc1cn(Cc3ccc(F)cc3)nn1)Cc1ccccc1O2 ZINC000096019498 KI Annotated Anodyne CC[C@H](CO)Nc1cccc2c1S(=O)(=O)N(Cc1cn(Cc3ccc(F)cc3)nn1)Cc1ccccc1O2 ZINC000096019500 KI Annotated Anodyne CC[C@@H](CO)Nc1cccc2c1S(=O)(=O)N(Cc1cn(Cc3cccc(F)c3)nn1)Cc1ccccc1O2 ZINC000096019510 KI Annotated Anodyne CC[C@H](CO)Nc1cccc2c1S(=O)(=O)N(Cc1cn(Cc3cccc(F)c3)nn1)Cc1ccccc1O2 ZINC000096019512 KI Annotated Anodyne CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3ccccc3C(F)(F)F)nn1)Cc1ccccc1O2 ZINC000096019529 KI Annotated Anodyne CN(CCO)c1ccc2c(c1)Oc1ccccc1CN(Cc1cn(Cc3ccc(C(F)(F)F)cc3)nn1)S2(=O)=O ZINC000096019544 KI Annotated Anodyne CN(CCO)c1ccc2c(c1)Oc1ccccc1CN(Cc1cn(Cc3cccc(C(F)(F)F)c3)nn1)S2(=O)=O ZINC000096019557 KI Annotated Anodyne CN(CCO)c1ccc2c(c1)Oc1ccccc1CN(Cc1cn(Cc3ccccc3C(F)(F)F)nn1)S2(=O)=O ZINC000096019572 KI Annotated Anodyne CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3ccc(C(F)(F)F)cc3)nn1)Cc1ccccc1O2 ZINC000096019871 KI Annotated Anodyne CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3cccc(C(F)(F)F)c3)nn1)Cc1ccccc1O2 ZINC000096019884 KI Annotated Anodyne COC(=O)[C@H](CC(C)C)N(CCCc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(F)cc1Br ZINC000096019921 KI Annotated Anodyne COC(=O)[C@H](CC(C)C)N(CCc1cn(Cc2ccc(C)cc2)nn1)S(=O)(=O)c1ccc(F)cc1Br ZINC000096019936 KI Annotated Anodyne COC(=O)[C@H](CC(C)C)N(CCc1cn(Cc2ccc(C)cc2)nn1)S(=O)(=O)c1ccccc1Br ZINC000096019941 KI Annotated Anodyne COC(=O)[C@H](CC(C)C)N(Cc1cn(Cc2ccc(C)cc2)nn1)S(=O)(=O)c1ccc(F)cc1Br ZINC000096019948 KI Annotated Anodyne COC(=O)[C@H](CC(C)C)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(F)cc1Br ZINC000096019951 KI Annotated Anodyne COC(=O)[C@H](CC(C)C)N(CCc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(F)cc1Br ZINC000096019962 KI Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br ZINC000096019963 KI Annotated Anodyne COC(=O)[C@H](CC(C)C)N(Cc1cn(CC2CCCCC2)nn1)S(=O)(=O)c1ccccc1Br ZINC000096019974 KI Annotated Anodyne CC(C)C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccccc2)nn1 ZINC000096020632 KI Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](Cc2ccccc2)N1Cc1cn(Cc2ccccc2)nn1 ZINC000096020635 KI Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@H](Cc2ccccc2)N1Cc1cn(Cc2ccccc2)nn1 ZINC000096020636 KI Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](c2ccccc2)N1Cc1cn(Cc2ccccc2)nn1 ZINC000096020637 KI Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@H](Cc2ccccc2)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096020646 KI Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](Cc2ccccc2)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096020647 KI Annotated Anodyne CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096020648 KI Annotated Anodyne CC(C)C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096020649 KI Annotated Anodyne CC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000096020657 KI Annotated Anodyne C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000096020659 KI Annotated Anodyne C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000096020660 KI Annotated Anodyne Cc1ccccc1Cn1cc(CN2[C@@H](CC(C)C)COc3cc(Br)ccc3S2(=O)=O)nn1 ZINC000096020670 KI Annotated Anodyne Cc1ccccc1Cn1cc(CN2[C@H](CC(C)C)COc3cc(Br)ccc3S2(=O)=O)nn1 ZINC000096020671 KI Annotated Anodyne Cc1ccc(Cn2cc(CN3[C@@H](CC(C)C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1 ZINC000096020678 KI Annotated Anodyne Cc1ccc(Cn2cc(CN3[C@H](CC(C)C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1 ZINC000096020679 KI Annotated Anodyne COc1ccc(Cn2cc(CN3[C@@H](CC(C)C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1 ZINC000096020711 KI Annotated Anodyne COc1ccc(Cn2cc(CN3[C@H](CC(C)C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1 ZINC000096020712 KI Annotated Anodyne COc1ccc(Cn2cc(CN3[C@H](Cc4ccccc4)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1 ZINC000096020713 KI Annotated Anodyne COc1ccc(Cn2cc(CN3[C@@H](Cc4ccccc4)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1 ZINC000096020714 KI Annotated Anodyne COc1ccc(Cn2cc(CN3[C@@H](c4ccccc4)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1 ZINC000096021165 KI Annotated Anodyne CCCCOC[C@H]1CN(CCCC)S(=O)(=O)c2c(cccc2N(C)S(=O)(=O)c2ccc(C)cc2)O1 ZINC000096021308 KI Annotated Anodyne CCCCOC[C@@H]1CN(CCCC)S(=O)(=O)c2c(cccc2N(C)S(=O)(=O)c2ccc(C)cc2)O1 ZINC000096021309 KI Annotated Anodyne C[C@@]12CC3=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N3)/C=C3\N[C@@](C)([C@@H]4N=C(/C=C(\N1)C(CCC(=O)O)=C2CC(=O)O)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O ZINC000096077697 KI Annotated Anodyne in-vitro C/C1=C2/N/C(=C\C3=N/C(=C\c4[nH]c(c(CCC(=O)O)c4CC(=O)O)Cc4[nH]c1c(CC(=O)O)c4CCC(=O)O)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O ZINC000096077700 KI Annotated Anodyne in-vitro C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4O)[C@@H]2CC[C@@H]1C3 ZINC000096085406 KI Annotated Mild in-vitro CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C3=CC[C@]12C)OO4 ZINC000096085425 KI Annotated Anodyne in-vitro C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CC(=O)c2ccccc2N)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000096085495 KI Annotated Anodyne in-vitro CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000096085506 KI Annotated Anodyne in-vitro C/C(=C\C(=O)OCCCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000096085538 KI Annotated Anodyne in-vitro C=C1C(=O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 ZINC000096085598 KI Annotated Mild CC(=O)O[C@@H](C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(/C=C/C2=CC(=O)OC2)[C@@]1(C)O)C(C)C ZINC000096085605 KI Annotated Anodyne CC(=O)O[C@H](C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(/C=C/C2=CC(=O)OC2)[C@@]1(C)O)C(C)C ZINC000096085606 KI Annotated Anodyne CO[C@H]1O[C@@H]([C@@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000096085676 KI Annotated Anodyne C=C(C)[C@]1(OC(C)=O)[C@H]2O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@](C)(OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@@H]2C ZINC000096085831 KI Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)C(=O)C(=O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000096086035 KI Annotated Mild in-vitro CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000096086047 KI Annotated Mild in-vitro C=C(C)[C@]1(OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@H]24)[C@@H]3OC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000096086128 KI Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]2[C@H]1OC(C)=O ZINC000096086280 KI Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000096086281 KI Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H]1OC(C)=O ZINC000096086283 KI Annotated Mild CCCCC[C@@H]1OC=C2[C@@H]3OC(C)(C)[C@@H](O)C[C@@]34O[C@H]4C(=O)[C@@]23[C@H]2O[C@H](CCCCC)[C@H](C4=C2[C@@H]2OC(C)(C)[C@@H](O)C[C@@]25O[C@H]5C4=O)[C@@H]13 ZINC000096086310 KI Annotated Anodyne CCCCC/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000096086669 KI Annotated Anodyne in-vitro CCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000096095108 KI Annotated Mild in-vitro C=CC1=C(C)[C@@H](C[C@H]2N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000096095627 KI Annotated Mild in-vitro C=CC1=C(C)[C@@H](C[C@@H]2N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000096095628 KI Annotated Mild in-vitro C=CC1=C(C)[C@H](C[C@H]2N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000096095629 KI Annotated Mild in-vitro C=CC1=C(C)[C@H](C[C@@H]2N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000096095630 KI Annotated Mild in-vitro Cn1cnnc1SCc1ccc(C(=O)N/N=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1 ZINC000096129280 KI Annotated Reactive CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(S(=O)(=O)C[C@@]35CC[C@@H](C(=O)C3)C5(C)C)[C@H](C(=O)O)C4)cccc12 ZINC000096131188 KI Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(S(=O)(=O)C[C@]35CC[C@H](C(=O)C3)C5(C)C)[C@H](C(=O)O)C4)cccc12 ZINC000096131190 KI Annotated Anodyne CC(C)CCC[C@H](N)[C@@H]1CCN2[C@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000096142417 KI Annotated Anodyne CC(C)CCC[C@@H](N)[C@@H]1CCN2[C@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000096142418 KI Annotated Anodyne CC(C)CCC[C@H](N)[C@H]1CCN2[C@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000096142419 KI Annotated Anodyne CC(C)CCC[C@@H](N)[C@H]1CCN2[C@H]3OC=C4C[C@@H](OC(=O)CCC(=O)NCCN(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000096142420 KI Annotated Anodyne CC(C)CN([C@@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ncccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000096142982 KI Annotated Anodyne CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000096167368 KI Annotated Anodyne CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)C3(O)CC3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000096167370 KI Annotated Anodyne CN(C(=O)c1ccc(Br)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000096167374 KI Annotated Anodyne C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167624 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(CC(=O)c2ccccc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)C)C(=O)NCC1CC1 ZINC000096167628 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167631 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2F)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167632 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167633 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167634 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167645 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)c2cccs2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167646 KI Annotated Mild C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1 ZINC000096167648 KI Annotated Mild CC(C)(C)[C@H](CC(=O)OC1CCCC1)C(=O)N1CN(Cc2ccccc2)C[C@H]1C(=O)C[C@@H](CC1CCC1)C(=O)C(N)=O ZINC000096167675 KI Annotated Anodyne CC(C)(C)[C@H](CC(=O)OC1CCCC1)C(=O)N1CN(Cc2ccccc2)C[C@H]1C(=O)C[C@H](CC1CCC1)C(=O)C(N)=O ZINC000096167676 KI Annotated Anodyne O=C1[C@H]2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1 ZINC000096169513 KI Annotated Anodyne O=C1[C@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1 ZINC000096169516 KI Annotated Anodyne CP(C)(=O)c1ccc(-c2cccn3nc(N(CCS(C)(=O)=O)c4cccc(C5CCN(CCS(C)(=O)=O)CC5)c4)nc23)cc1 ZINC000096169718 KI Annotated Anodyne CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(F)ccc5OCC(F)F)cccn4n3)cc2CC1 ZINC000096169878 KI Annotated Anodyne O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccnc(N2CCOCC2)c1 ZINC000096170090 KI Annotated Anodyne O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCOCC2)nc1 ZINC000096170091 KI Annotated Anodyne CN(C)C(=O)c1c(CNC(=O)c2ccn(Cc3ccccc3)c(=O)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 ZINC000096170110 KI Annotated Anodyne O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCC(CO)CC2)nc1 ZINC000096170159 KI Annotated Anodyne O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCC(CO)CC2)s1 ZINC000096170185 KI Annotated Anodyne CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1 ZINC000096170612 KI Annotated Anodyne CCOC(=O)N=[S@](=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1 ZINC000096170617 KI Annotated Anodyne CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1C ZINC000096170619 KI Annotated Anodyne CCOC(=O)N=[S@](=O)(CC)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)cc1 ZINC000096170620 KI Annotated Anodyne CN1CCN(C(=O)N2CC3=C(CN/C3=N\c3nc(Cl)nc4ccsc34)C2(C)C)[C@@H](Cc2ccccc2)C1 ZINC000096172399 KI Annotated Mild COc1cc(OC)c(Cl)c(-c2ccc(C(=O)NC3=NC(CN4CCN(C)CC4)=CC3)c3nccnc23)c1Cl ZINC000096173393 KI Annotated Anodyne COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(C5CCCCC5)CC4)cc3)CC(O)=NC1=O)C2 ZINC000096173561 KI Annotated Mild COc1ccc2c(c1F)C(=O)N(C[C@]1(C#Cc3ccc(CN4CCN(C5CCCCC5)CC4)cc3)CC(O)=NC1=O)C2 ZINC000096173565 KI Annotated Mild COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)CC(O)=NC1=O)C2 ZINC000096173579 KI Annotated Mild Cc1cc(C(=O)N2CCN(Cc3ccc(-c4nnc5n4-c4cccnc4Nc4ccccc4-5)cc3)CC2)no1 ZINC000096174075 KI Annotated Anodyne O=S(=O)(NC1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1)C1CC1 ZINC000096174082 KI Annotated Anodyne O=C(c1ccccn1)N1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 ZINC000096174094 KI Annotated Anodyne Cn1ccc(S(=O)(=O)NC2(c3ccc(-c4nnc5n4-c4cccnc4Nc4ccccc4-5)cc3)CCC2)n1 ZINC000096174140 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1 ZINC000096174166 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCN3CCOCC3)S(C)(=O)=O)cc2nn1-c1ccc(Oc2ccc(F)cc2)cc1 ZINC000096174170 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1 ZINC000096174172 KI Annotated Anodyne CCN(c1cc2nn(-c3ccc(Oc4ccc(F)cc4)nc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O ZINC000096174174 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccoc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174176 KI Annotated Anodyne CCCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O ZINC000096174179 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccnc(OC)c3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174183 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3cccnc3OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174187 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3cccnc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174188 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCC3COC(C)(C)OC3)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1 ZINC000096174192 KI Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccccc2F)cc1 ZINC000096174195 KI Annotated Anodyne C#C[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1 ZINC000096174208 KI Annotated Mild C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C ZINC000096174214 KI Annotated Anodyne C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)C ZINC000096174217 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096174465 KI Annotated Mild COC(=O)N[C@@H](C)CCc1nccc(-c2nc(C3(C)CC3)[nH]c2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1 ZINC000096174551 KI Annotated Anodyne COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cccc(NS(C)(=O)=O)c2F)n1 ZINC000096174593 KI Annotated Anodyne CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl ZINC000096174604 KI Annotated Anodyne CCCS(=O)(=O)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(CC[C@H](C)NC(=O)OC)n2)c1F ZINC000096174606 KI Annotated Anodyne O=C(NCC#Cc1ccc2ncc(NC3CCCCC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176140 KI Annotated Mild CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176179 KI Annotated Mild COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176181 KI Annotated Mild CN1CCC[C@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000096176207 KI Annotated Mild CN(C)CC(C)(C)COc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176209 KI Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCCO3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176215 KI Annotated Mild CO[C@@H](C)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176216 KI Annotated Mild C[C@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OCCCN(C)C)c3c2)c1=O ZINC000096176230 KI Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCCOC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176239 KI Annotated Mild C[C@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CCN(C)C4)c3c2)c1=O ZINC000096176241 KI Annotated Mild CCN(CC)CCCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176244 KI Annotated Mild CC(C)(C)COc1ccnc2ccc(C#CCNC(=O)c3cccn([C@H](CO)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176245 KI Annotated Mild CN1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc23)C1 ZINC000096176248 KI Annotated Mild O=C(NCC#Cc1ccc2ncnc(NCCc3cccs3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176269 KI Annotated Mild CN(c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)C1CCCCC1 ZINC000096176279 KI Annotated Mild CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cccn([C@H](C)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176311 KI Annotated Mild CCN(CC)c1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176354 KI Annotated Mild CC(C)N(C)c1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176355 KI Annotated Mild CC(C)Nc1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176358 KI Annotated Mild Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)no1 ZINC000096176839 KI Annotated Mild COCCOc1ncccc1[C@H]1C(C(=O)C2CCCC2)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000096176874 KI Annotated Mild Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)CCO)cc2)o1 ZINC000096176936 KI Annotated Mild CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(=O)C(C)(C)C)c2ncnn12 ZINC000096178222 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n(C2CCOCC2)c2nc(C)nn12 ZINC000096178237 KI Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCOCC2)c2ccnn12 ZINC000096178313 KI Annotated Anodyne CC(C)Oc1ccc(NS(=O)(=O)[C@@H](Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1 ZINC000096258533 KI Annotated Anodyne CC(C)Oc1ccc(NS(=O)(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1 ZINC000096258534 KI Annotated Anodyne COc1cc(CCC(=O)C2=C(CCc3ccc(O)c(OC)c3)NC(=O)N[C@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000096269892 KI Annotated Mild COc1cc(CCC(=O)C2=C(CCc3ccc(O)c(OC)c3)NC(=O)N[C@@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000096269893 KI Annotated Mild Cc1nc(-c2ccc(Br)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl ZINC000096271228 KI Annotated Anodyne COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCCc4ccccc43)C2=O)cc(OC)c1 ZINC000096273437 KI Annotated Anodyne COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H]3CCCc4ccccc43)C2=O)cc(OC)c1 ZINC000096273438 KI Annotated Anodyne COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccc(F)cc3)C2=O)cc(OC)c1 ZINC000096273441 KI Annotated Anodyne CCN(CC)c1ncc(N(c2cccc(F)c2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273500 KI Annotated Anodyne CCN(CC)c1ncc(N(c2ccc(F)cc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273506 KI Annotated Anodyne CCN(CC)c1ncc(N(CCc2ccccc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273519 KI Annotated Anodyne CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273520 KI Annotated Anodyne CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O ZINC000096273523 KI Annotated Anodyne CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273529 KI Annotated Anodyne CCO[C@H]1Oc2ccc(Br)cc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000096273795 KI Annotated Mild CCO[C@@H]1Oc2ccc(Br)cc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000096273796 KI Annotated Mild S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1 ZINC000096282906 KI Annotated Anodyne S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1 ZINC000096282907 KI Annotated Anodyne S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccccc2Cl)[C@@H](c2ccccc2Cl)N1 ZINC000096282916 KI Annotated Anodyne S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccccc2Cl)[C@H](c2ccccc2Cl)N1 ZINC000096282917 KI Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccn1 ZINC000096283056 KI Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cncc(F)c1 ZINC000096283061 KI Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccc(F)cn1 ZINC000096283062 KI Annotated Anodyne CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccc(F)cc1 ZINC000096283065 KI Annotated Anodyne CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccc(F)c1 ZINC000096283066 KI Annotated Anodyne CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1F ZINC000096283067 KI Annotated Anodyne O=C(c1ccccc1)n1c(=O)ccn(CCCNC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O ZINC000096283127 KI Annotated Anodyne c1cc2nc3ccc4cc3cc2cc1CNCCNCCNCc1ccc2nc3ccc(cc3cc2c1)CNCCNCCNC4 ZINC000096284092 KI Annotated Bother COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000096284113 KI Annotated Anodyne Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccc(F)c(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000096285289 KI Annotated Anodyne Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(C5CCCC5)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000096285291 KI Annotated Anodyne CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n1C ZINC000096285610 KI Annotated Anodyne CCn1c(C(=O)N[C@H](CO)CCO)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 ZINC000096285612 KI Annotated Anodyne CCn1c(C(=O)N[C@H](CO)CCO)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 ZINC000096285613 KI Annotated Anodyne O=C(Nc1ccc(N2CCN(C(=O)C3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F ZINC000096286506 KI Annotated Anodyne CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCC[C@@H]4C)nc3C(F)(F)F)cn2)CC1 ZINC000096286517 KI Annotated Anodyne CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCC[C@H]4C)nc3C(F)(F)F)cn2)CC1 ZINC000096286518 KI Annotated Anodyne CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000096300921 KI Annotated Anodyne CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(=O)NCC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C)S(=O)(=O)c1cccs1 ZINC000096300922 KI Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000096300930 KI Annotated Mild CC1CCN(CCC(=O)NC2=C[C@@H]3C(=O)c4ccc(NC(=O)CCN5CCC(C)CC5)cc4N=C3C=C2)CC1 ZINC000096315957 KI Annotated Anodyne CC1CCN(CCC(=O)NC2=C[C@H]3C(=O)c4ccc(NC(=O)CCN5CCC(C)CC5)cc4N=C3C=C2)CC1 ZINC000096315958 KI Annotated Anodyne COC1=N[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c3csc(C)n3)C[C@@H]2O1 ZINC000096888345 KI Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000096888409 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096894059 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](COC(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096900075 KI Annotated Mild COc1ccc(C(=O)N2C[C@H]3C(=O)N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@@H]3C23CCNCC3)cc1OC ZINC000096900562 KI Annotated Anodyne COc1ccc(C(=O)N2C[C@@H]3C(=O)N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@@H]3C23CCNCC3)cc1OC ZINC000096900563 KI Annotated Anodyne COc1ccc(C(=O)N2C[C@H]3C(=O)N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@H]3C23CCNCC3)cc1OC ZINC000096900564 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](O)[C@@H](C)O[C@@H]1[C@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@@]4(C)[C@H]1O[C@H](C)[C@H](O)C[C@H]1OC(C)=O)[nH]3 ZINC000096900973 KI Annotated Anodyne C[C@@]1(CC2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000096901354 KI Annotated Mild COc1cccc(C(=O)O[C@H]2[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)C(C)=C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1 ZINC000096902187 KI Annotated Mild O=C1C(=O)N(Cc2cn([C@@H]3C(=O)N(c4ccccc4)[C@@H]3/C=C/c3ccccc3)nn2)c2ccc(Br)cc21 ZINC000096902704 KI Annotated Anodyne CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)[C@H]1O)n1ccnc1 ZINC000096902913 KI Annotated Mild C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@@H](c4ccc5c(c4)OCO5)O[C@H]1/C(=C/c1ccc4c(c1)OCO4)C(=O)[C@@]23C ZINC000096903074 KI Annotated Mild C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@H](c4ccc5c(c4)OCO5)O[C@H]1/C(=C/c1ccc4c(c1)OCO4)C(=O)[C@@]23C ZINC000096903075 KI Annotated Mild C[C@H]([C@@H](O)[C@H](O)CC(F)(F)C(F)(F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000096903138 KI Annotated Mild Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C)C(C)C)CC3)c2)n1 ZINC000096903297 KI Annotated Anodyne C[C@H]([C@@H](O)[C@H](O)CC(F)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000096903548 KI Annotated Mild CC(=O)c1ccc(N2CCN(c3nnnc4c3sc3nc(N5CCN(Cc6ccccc6)CC5)c(C#N)cc34)CC2)cc1 ZINC000096903901 KI Annotated Mild CC[C@@]1(O)C[C@H]2CN(CCCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000096904447 KI Annotated Anodyne C=C(C)[C@]12C[C@H](C)[C@@]34O[C@](/C=C\C=C\CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000096904474 KI Annotated Mild Cc1ccc(N2C(=O)[C@@H](n3cc(CN4C(=O)C(=O)c5cc(F)ccc54)nn3)[C@H]2/C=C/c2ccccc2)cc1 ZINC000096904693 KI Annotated Anodyne CN(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1 ZINC000096905629 KI Annotated Anodyne CNS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1 ZINC000096905631 KI Annotated Anodyne COCCCn1c(=O)nc(-c2ccc(N3CCN(CCOC)CC3)cc2)c2oc3ccc(Cl)cc3c21 ZINC000096906336 KI Annotated Anodyne O=[N+]([O-])c1ccc(-n2cc(CN(Cc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)c3nc4ccccc4s3)nn2)cc1 ZINC000096906748 KI Annotated Bother O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1Cl)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906881 KI Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1Cl)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906882 KI Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)Nc1cc3c(cc1-2)N[C@H](c1ccccc1Cl)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906883 KI Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc(Cl)cc1)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906884 KI Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc(Cl)cc1)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906885 KI Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc(Cl)cc1)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906886 KI Annotated Anodyne O=[N+]([O-])c1ccccc1[C@H]1N=C2NC3=C(C=C2c2nc(=S)[nH]c(O)c21)c1nc(=S)[nH]c(O)c1[C@@H](c1ccccc1[N+](=O)[O-])N3 ZINC000096907339 KI Annotated Bother O=[N+]([O-])c1ccccc1[C@@H]1N=C2NC3=C(C=C2c2nc(=S)[nH]c(O)c21)c1nc(=S)[nH]c(O)c1[C@@H](c1ccccc1[N+](=O)[O-])N3 ZINC000096907340 KI Annotated Bother O=[N+]([O-])c1ccccc1[C@@H]1N=C2NC3=C(C=C2c2nc(=S)[nH]c(O)c21)c1nc(=S)[nH]c(O)c1[C@H](c1ccccc1[N+](=O)[O-])N3 ZINC000096907341 KI Annotated Bother O=[N+]([O-])c1cccc([C@H]2N=C3NC4=C(C=C3c3nc(=S)[nH]c(O)c32)c2nc(=S)[nH]c(O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N4)c1 ZINC000096907342 KI Annotated Bother O=[N+]([O-])c1cccc([C@@H]2N=C3NC4=C(C=C3c3nc(=S)[nH]c(O)c32)c2nc(=S)[nH]c(O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N4)c1 ZINC000096907343 KI Annotated Bother O=[N+]([O-])c1cccc([C@@H]2N=C3NC4=C(C=C3c3nc(=S)[nH]c(O)c32)c2nc(=S)[nH]c(O)c2[C@H](c2cccc([N+](=O)[O-])c2)N4)c1 ZINC000096907344 KI Annotated Bother O=[N+]([O-])c1ccc([C@H]2N=C3NC4=C(C=C3c3nc(=S)[nH]c(O)c32)c2nc(=S)[nH]c(O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N4)cc1 ZINC000096907345 KI Annotated Bother O=[N+]([O-])c1ccc([C@@H]2N=C3NC4=C(C=C3c3nc(=S)[nH]c(O)c32)c2nc(=S)[nH]c(O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N4)cc1 ZINC000096907346 KI Annotated Bother O=[N+]([O-])c1ccc([C@@H]2N=C3NC4=C(C=C3c3nc(=S)[nH]c(O)c32)c2nc(=S)[nH]c(O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N4)cc1 ZINC000096907347 KI Annotated Bother Cc1nc2cc(-c3nc(=O)n(CC[C@@H]4CCCO4)c4c3oc3ncc(-c5cnn(C)c5)cc34)ccc2n1C ZINC000096907436 KI Annotated Anodyne Cc1nc2cc(-c3nc(=O)n(CC[C@H]4CCCO4)c4c3oc3ncc(-c5cnn(C)c5)cc34)ccc2n1C ZINC000096907437 KI Annotated Anodyne CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000096907666 KI Annotated Anodyne CCN(CC)c1ncc(N(C(C)C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000096907668 KI Annotated Anodyne CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(C)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096907670 KI Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)CCCNCCN3CCNCC3)CC[C@]21C ZINC000096908083 KI Annotated Anodyne CC1(C)OCc2c(CO)c(CO)nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2O1 ZINC000096908088 KI Annotated Reactive COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N[C@H](C(=O)O)c3ccccc3)c2)c(OC)c1 ZINC000096908602 KI Annotated Anodyne COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N[C@@H](C(=O)O)c3ccccc3)c2)c(OC)c1 ZINC000096908603 KI Annotated Anodyne COC(=O)[C@@H](Nc1cc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC)c1ccccc1 ZINC000096908621 KI Annotated Anodyne COC(=O)[C@H](Nc1cc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC)c1ccccc1 ZINC000096908622 KI Annotated Anodyne COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OC(=O)C(C)(C)C3=C(C)C(=O)C=C(C)C3=O)c2)c(OC)c1 ZINC000096908641 KI Annotated Mild CCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)c1ccc(Cl)cc1 ZINC000096908992 KI Annotated Anodyne CN1CCC2=C[C@H](OC(=O)c3cccc(C(=O)O[C@H]4C=C5CCN(C)[C@H]5[C@@H]5c6cc7c(cc6C(=O)O[C@H]45)OCO7)c3)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909167 KI Annotated Anodyne CN1CCC2=C[C@H](OC(=O)c3ccc(C(=O)O[C@H]4C=C5CCN(C)[C@H]5[C@@H]5c6cc7c(cc6C(=O)O[C@H]45)OCO7)cc3)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909169 KI Annotated Anodyne CC(=O)OCc1cc2ccc3c(c2c(-c2ccc(OC(C)=O)c(OC(C)=O)c2)c1COC(C)=O)OCO3 ZINC000096909325 KI Annotated Anodyne CCN(C)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1 ZINC000096909770 KI Annotated Anodyne CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccc(C)cc4)ccc3=O)c2)CC1 ZINC000096909775 KI Annotated Anodyne CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4)ccc3=O)c2)CC1 ZINC000096909782 KI Annotated Anodyne CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1 ZINC000096909784 KI Annotated Anodyne CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccc(C)cc4)ccc3=O)c2)CC1 ZINC000096909786 KI Annotated Anodyne CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCC[C@@H]6C(N)=O)c5c4c3)ccc2C1 ZINC000096909793 KI Annotated Anodyne CCNCc1nc2cc(-c3nc(=O)n(CCOC)c4c3oc3ccc(Br)cc34)ccc2n1C ZINC000096909985 KI Annotated Anodyne O=C(COc1c(Br)cc(Br)c2cccnc12)N/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000096910069 KI Annotated Reactive O=C(COc1c(Br)cc(Br)c2cccnc12)NNC(=S)Nc1ccccc1 ZINC000096910076 KI Annotated Reactive Cc1cc(C)c2c(=O)n(CN(Cc3ccc4c(c3)OCCO4)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1 ZINC000096910909 KI Annotated Anodyne O=C1CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(c2)-c2cccc(c2)-c2nc(co2)-c2nc(co2)CN1 ZINC000096911077 KI Annotated Anodyne COCCOCCOCCOCCOCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC ZINC000096911563 KI Annotated Reactive COCCOCCOCCOCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC ZINC000096911565 KI Annotated Reactive COCCOCCOCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC ZINC000096911567 KI Annotated Reactive COCCOCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC ZINC000096911569 KI Annotated Reactive COCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC ZINC000096911572 KI Annotated Reactive COCCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c(OCCOC)c1OCCOC ZINC000096911574 KI Annotated Reactive COCCOCCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c(OCCOCCOC)c1OCCOCCOC ZINC000096911576 KI Annotated Reactive N#Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1 ZINC000096913970 KI Annotated Mild O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000096914507 KI Annotated Bother N#Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c1 ZINC000096914508 KI Annotated Mild O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000096914518 KI Annotated Bother COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3csc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)n3)cn2C)cn1C ZINC000096914586 KI Annotated Anodyne COC(=O)c1cc(NC(=O)c2csc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)n2)cn1C ZINC000096914587 KI Annotated Anodyne CC(=O)N[C@H](O)[C@H](O)[C@]1(C)CC[C@H](C(C)C)[C@@H]1c1cc([C@]2(O)Cc3cc(O)c(=O)c(C)c4c3[C@@H](O2)[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@H]42)cc(O)c(=O)c1C ZINC000096914622 KI Annotated Anodyne COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000096915041 KI Annotated Bother COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OCc2cn(Cc3ccccc3C#N)nn2)c1 ZINC000096915050 KI Annotated Mild COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OCc2cn(Cc3cccc(C#N)c3)nn2)c1 ZINC000096915051 KI Annotated Mild COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OCc2cn(Cc3ccc(C#N)cc3)nn2)c1 ZINC000096915052 KI Annotated Mild COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OCc2cn(Cc3cccc(O[N+](=O)[O-])c3)nn2)c1 ZINC000096915053 KI Annotated Anodyne O=C1c2ccccc2C(=O)c2cc(Cn3cc(COCc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21 ZINC000096917364 KI Annotated Clean O=C(O)CCC(c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O ZINC000096917615 KI Annotated Clean COC(=O)CCC(c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O ZINC000096917617 KI Annotated Clean CN1CCN(C23C[C@@H](NC(=O)CN4CCCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000096921594 KI Annotated Anodyne CN1CCN(C23C[C@@H](NC(=O)CCN4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000096921601 KI Annotated Anodyne CN1CCN(C23C[C@@H](NCCC(=O)N4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000096921611 KI Annotated Anodyne COc1cc(C(=O)c2[nH]c3[nH]c(=O)[nH]c(=O)c3c2-c2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1 ZINC000096921757 KI Annotated Anodyne O=C(Cc1cccc2ccccc12)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCCCC1 ZINC000096921959 KI Annotated Anodyne COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4Sc4ccc(N5CCN(C)CC5)cc43)n2)cc1 ZINC000096922257 KI Annotated Anodyne COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4Sc4ccc(N5CCN(C)CC5)cc43)n2)cc1 ZINC000096922258 KI Annotated Anodyne COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4Sc4ccc(NCCN5CCOCC5)cc43)n2)cc1 ZINC000096922259 KI Annotated Anodyne COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4Sc4ccc(NCCN5CCOCC5)cc43)n2)cc1 ZINC000096922260 KI Annotated Anodyne COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4Sc4ccc(NC(C)=O)cc43)n2)cc1 ZINC000096922261 KI Annotated Anodyne COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4Sc4ccc(NC(C)=O)cc43)n2)cc1 ZINC000096922262 KI Annotated Anodyne N#Cc1sc2ncnc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1-c1ccc(Cl)cc1 ZINC000096922365 KI Annotated Mild N#Cc1sc2ncnc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1-c1ccc(Cl)cc1 ZINC000096922366 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096923136 KI Annotated Mild CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H](CO)C[C@H](O)C(=O)C(C)(C)O)[C@]12C ZINC000096923401 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H](CO)C[C@H](O)C(=O)C(C)(C)O)[C@]12C ZINC000096923402 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3[C@H](CO)C[C@H](O)C(=O)C(C)(C)O)[C@@]21C ZINC000096923403 KI Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3[C@H](CO)C[C@H](O)C(=O)C(C)(C)O)[C@@]21C ZINC000096923404 KI Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)O)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C/c1ccc(OC)cc1 ZINC000096924037 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3nccs3)nc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924320 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccccc2C)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924325 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2cccc(C)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924326 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(C)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924327 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccccc2Cl)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924328 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2cccc(Cl)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924329 KI Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cnc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924365 KI Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21 ZINC000096926946 KI Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21 ZINC000096926947 KI Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 ZINC000096926952 KI Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 ZINC000096926953 KI Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21 ZINC000096926956 KI Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21 ZINC000096926957 KI Annotated Mild CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C[C@@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000096927118 KI Annotated Mild CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C[C@@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000096927119 KI Annotated Mild CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C[C@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000096927121 KI Annotated Mild CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C[C@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000096927123 KI Annotated Mild O=C(N[C@@H]1CCc2c(F)c(F)cc(F)c2N(C2CC2)C1=O)[C@@H](Cc1ccccc1F)NC(=O)[C@@H]1C[C@@H]1C(F)(F)F ZINC000096927126 KI Annotated Mild O=C(N[C@H](Cc1ccccc1F)C(=O)N[C@@H]1CCc2c(F)c(F)cc(F)c2N(C2CC2)C1=O)[C@H]1C[C@@H]1C(F)(F)F ZINC000096927127 KI Annotated Mild O=C(N[C@@H]1CCc2c(F)c(F)cc(F)c2N(C2CC2)C1=O)[C@@H](Cc1ccccc1F)NC(=O)[C@@H]1C[C@H]1C(F)(F)F ZINC000096927130 KI Annotated Mild O=C(N[C@H](Cc1ccccc1F)C(=O)N[C@@H]1CCc2c(F)c(F)cc(F)c2N(C2CC2)C1=O)[C@H]1C[C@H]1C(F)(F)F ZINC000096927132 KI Annotated Mild C[C@@H]1C[C@@H]1N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C[C@@H]2C(F)(F)F)CCc2c(F)c(F)cc(F)c21 ZINC000096927134 KI Annotated Mild CCO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)C[C@]4(O)C(=O)[C@@]13C)C2(C)C ZINC000096927191 KI Annotated Anodyne CC(C)(C)OC(=O)Nc1cccc(CNC(=O)c2ccc(C(=O)/N=C(N)/N=C(\O)OCc3ccccc3)o2)c1 ZINC000096928165 KI Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 ZINC000096928180 KI Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 ZINC000096928181 KI Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 ZINC000096928190 KI Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 ZINC000096928191 KI Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 ZINC000096928192 KI Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 ZINC000096928193 KI Annotated Mild C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(C(F)(F)F)cc1 ZINC000096928474 KI Annotated Mild COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4Sc4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096928807 KI Annotated Anodyne COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4Sc4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096928808 KI Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cnn(C)c3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096929082 KI Annotated Mild CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)Nc1ccc(C)cc1 ZINC000096929365 KI Annotated Mild COC(=O)c1sccc1S(=O)(=O)n1cnc2c(-c3ocnc3-c3cc(OC)c(OC)c(OC)c3)ccc(OC)c21 ZINC000096931669 KI Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COS(=O)(=O)c2ccc(C)cc2)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O ZINC000096932628 KI Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000096932630 KI Annotated Mild CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc([N+](=O)[O-])cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000096932989 KI Annotated Mild CCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(=O)CC)[C@H]2OC(C)=O ZINC000096932991 KI Annotated Mild NCCCOc1cc(OCCCN)cc(-n2cc(-c3ccc4ccc(-c5cn(-c6cc(OCCCN)cc(OCCCN)c6)nn5)cc4c3)nn2)c1 ZINC000096933243 KI Annotated Anodyne NCCCOc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6ccc(OCCCN)c(OCCCN)c6)nn5)cc4c3)nn2)cc1OCCCN ZINC000096933244 KI Annotated Anodyne CC(C)Sc1nnc(-c2c(CNCCN3CCOCC3)c3cc(F)ccc3n2C)n1-c1ccccc1 ZINC000096933336 KI Annotated Anodyne CCOC(=O)Cn1c(=O)n(C2CCN([C@@H]3CCc4cc(OC)c(OC)cc43)CC2)c2ccc(Cl)cc21 ZINC000096933799 KI Annotated Anodyne CCOC(=O)Cn1c(=O)n(C2CCN([C@H]3CCc4cc(OC)c(OC)cc43)CC2)c2ccc(Cl)cc21 ZINC000096933800 KI Annotated Anodyne C/C=C/CNC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CN/C(N)=N\C1=O ZINC000096933932 KI Annotated Anodyne CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1 ZINC000096937434 KI Annotated Anodyne COc1ccc([C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C)OC(=O)[C@H]2OC)cc1 ZINC000096937436 KI Annotated Anodyne CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000096937438 KI Annotated Bother CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(CCO)cc1 ZINC000096937440 KI Annotated Anodyne CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(C#N)cc1 ZINC000096937441 KI Annotated Mild CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(N)cc1 ZINC000096937443 KI Annotated Anodyne CCOC(=O)N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccc(O)cc3)c2=S)CC1 ZINC000096937739 KI Annotated Mild CCOC(=O)N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3O)c2=S)CC1 ZINC000096937765 KI Annotated Mild O=S(=O)(c1ccccc1)N1N=C(c2ccccc2)N(S(=O)(=O)c2ccccc2)N=C1c1ccccc1 ZINC000096937996 KI Annotated Anodyne COc1cc(O)c2c(=O)n(-c3cccc(C(=O)N4CCCCC4)c3)ccc2c1NC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1 ZINC000096938030 KI Annotated Anodyne CCC(=O)Oc1ccc(NC(=O)Cn2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 ZINC000096938519 KI Annotated Mild CN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1 ZINC000096938529 KI Annotated Bother COc1ccc2c(c1)c(/C=N/NS(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1F ZINC000096938657 KI Annotated Mild N#Cc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1 ZINC000096939411 KI Annotated Mild CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)c2ccno2)cc1 ZINC000096940089 KI Annotated Anodyne CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)c2ccno2)cc1 ZINC000096940090 KI Annotated Anodyne O=C(NC1CCN(C2CCC3(CC2)OCCO3)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940116 KI Annotated Bother CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccsc2)cc1 ZINC000096940212 KI Annotated Anodyne CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1 ZINC000096940213 KI Annotated Anodyne in-vitro CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C=C(C)CN(C7)c7c6[nH]c6ccccc76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000096940553 KI Annotated Anodyne CCC(=O)CCCCC[C@H](NC(=O)CCN1CCN(C)CC1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1 ZINC000096941672 KI Annotated Anodyne COC1(O[C@@H]2/C=C(\C)CC[C@]3([C@@](C)(O)C(=O)SCc4oc(=O)oc4C)CC(=O)N([C@H](C)c4nc(cs4)/C=C/C=C/C2=O)[S@]3=O)CCOCC1 ZINC000096941703 KI Annotated Mild COC1(O[C@@H]2/C=C(\C)CC[C@]3([C@@](C)(O)C(=O)SCc4oc(=O)oc4C)CC(=O)N([C@H](C)c4nc(cs4)/C=C/C=C/C2=O)[S@@]3=O)CCOCC1 ZINC000096941704 KI Annotated Mild CCOC(=O)C1CCN(C(=O)c2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(NC(=O)c3cccs3)c2)CC1 ZINC000098049673 KI Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000098065446 KI Annotated Anodyne CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O ZINC000098065458 KI Annotated Clean Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)N(CCCCBr)c3ccccc31)C(C#N)=C(N)O2 ZINC000098081985 KI Annotated Reactive Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(CCCCBr)c3ccccc31)C(C#N)=C(N)O2 ZINC000098081986 KI Annotated Reactive O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cc(Br)ccc1O ZINC000098082186 KI Annotated Reactive O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc([N+](=O)[O-])cc21 ZINC000098082274 KI Annotated Bother Nc1ccc(C2(c3ccc(N)c(I)c3)C(=O)c3ccccc3C2=O)cc1I ZINC000098082478 KI Annotated Clean CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@H]1c1cc3ccccc3nc1Cl)CCCC2 ZINC000098082491 KI Annotated Clean CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@@H]1c1cc3ccccc3nc1Cl)CCCC2 ZINC000098082492 KI Annotated Clean C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 ZINC000098083256 KI Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 ZINC000098083258 KI Annotated Mild CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@H]1c1cc3ccccc3nc1Cl)CCCC2 ZINC000098083722 KI Annotated Reactive CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@@H]1c1cc3ccccc3nc1Cl)CCCC2 ZINC000098083723 KI Annotated Reactive CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1cc3ccccc3nc1Cl)CCCC2 ZINC000098083724 KI Annotated Reactive CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@@H]1c1cc3ccccc3nc1Cl)CCCC2 ZINC000098083725 KI Annotated Reactive O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000098083832 KI Annotated Reactive O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000098083833 KI Annotated Reactive O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000098083834 KI Annotated Reactive O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000098083835 KI Annotated Reactive CN(C)c1ccc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)cc1 ZINC000098083840 KI Annotated Reactive CN(C)c1ccc([C@H]2[C@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)cc1 ZINC000098083841 KI Annotated Reactive CN(C)c1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)cc1 ZINC000098083842 KI Annotated Reactive CN(C)c1ccc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)cc1 ZINC000098083843 KI Annotated Reactive Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1c(Br)cc(Br)cc1Br ZINC000098083879 KI Annotated Bother COc1ccc(Nn2c(-c3sc(N4CCNCC4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1 ZINC000098084006 KI Annotated Anodyne N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(CCCCCCBr)c1ccccc12 ZINC000098084181 KI Annotated Reactive N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)N(CCCCCCBr)c1ccccc12 ZINC000098084182 KI Annotated Reactive C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000098084790 KI Annotated Anodyne Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(C)(C)c1ncc(C(C)(C)C)o1)COC/C=C/CCCC2=O ZINC000098207886 KI Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(/C(O)=N/S(=O)(=O)C6(C)CC6)C[C@H]5CC/C=C/C/C=C/[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C ZINC000098207941 KI Annotated Mild O=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(/C(O)=N/S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1 ZINC000098208045 KI Annotated Mild C=CCN(Cc1ccccc1C(=O)NCC1CCC1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 ZINC000098208263 KI Annotated Mild Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(Br)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000098208441 KI Annotated Anodyne C=CCN(Cc1ccccc1C(=O)NCc1ccco1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 ZINC000098208620 KI Annotated Mild CCC(/C=C/C(=O)O)=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O ZINC000098208689 KI Annotated Anodyne in-vitro CCC1=CC(=O)N[C@@H]1Cc1[nH]c(/C=C2\N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C ZINC000098208773 KI Annotated Anodyne CCC1=CC(=O)N[C@H]1Cc1[nH]c(/C=C2\N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C ZINC000098208774 KI Annotated Anodyne CCC1=CC(=O)N[C@@H]1Cc1[nH]c(/C=C2\N=C(C[C@@H]3NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C ZINC000098208775 KI Annotated Anodyne NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1 ZINC000098209055 KI Annotated Anodyne c1cc2ccc3cc2cc1CNCCOCCNCc1ccc2ccc(cc2c1)CNCCOCCNC3 ZINC000098209118 KI Annotated Anodyne COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C ZINC000098209160 KI Annotated Reactive NC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]2CNC[C@@H]2NCc2ccc(C(F)(F)F)cc2)cc1 ZINC000098209229 KI Annotated Anodyne C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C=N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(Cl)c1)C(F)(F)F ZINC000098209261 KI Annotated Anodyne CCN(CC)C1CCN(Cc2cc(C#CCNC(=O)OC(C)(C)C)cc(I)c2O)CC1 ZINC000098209293 KI Annotated Mild CN(Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 ZINC000098209332 KI Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000098209359 KI Annotated Mild in-man CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)c(Cc4ccccc4)o3)cnc21 ZINC000098209663 KI Annotated Anodyne C=CCN(Cc1ccccc1C(=O)N[C@H](C)CC)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 ZINC000098209681 KI Annotated Mild