COC(=O)c1[nH]c2c(O)cc3c(c2c1C(=O)OC)[C@@H](CCl)CN3C(=O)c1cc2cc(OC)ccc2[nH]1 ZINC000001484202 KH Annotated Reactive Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000001486491 KH Annotated Anodyne COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)c2nc4n(c(=O)c2[C@@H]3c2ccccc2)CCC4)cc1 ZINC000001486638 KH Annotated Anodyne COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12 ZINC000001487555 KH Annotated Anodyne COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12 ZINC000001489982 KH Annotated Anodyne Cc1c2c(C(=O)NCCN(C)C)nccc2c(C)c2c1c1cc(OC(=O)CCCC(=O)O)ccc1n2C ZINC000001490027 KH Annotated Bother N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1)N1CCC1 ZINC000001494737 KH Annotated Anodyne CN(C)C(=O)[C@@]1(C)CO[C@H](c2nc(-c3ccnc(NCc4ccccn4)n3)c(-c3ccc(F)cc3)[nH]2)OC1 ZINC000100026694 KH Annotated Anodyne C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccnc(NCc4ccccn4)n3)c(-c3ccc(F)cc3)[nH]2)OC1 ZINC000100051858 KH Annotated Anodyne O=C(O)C[C@H](CCC1CCN(C(=O)c2cccc(NC3=CC[C@H](O)CN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057663 KH Annotated Anodyne O=C(O)C[C@H](CCC1CCN(C(=O)c2cccc(NC3=CC[C@@H](O)CN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057665 KH Annotated Anodyne O=C(O)C[C@@H](CCC1CCN(C(=O)c2cccc(NC3=CC[C@H](O)CN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057667 KH Annotated Anodyne O=C(O)C[C@@H](CCC1CCN(C(=O)c2cccc(NC3=CC[C@@H](O)CN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057670 KH Annotated Anodyne CCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C1\S/C(=N\c2sc3cc(Cl)ccc3[n+]2C)N(C(C)C)C1=O ZINC000100064140 KH Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000100067596 KH Annotated Mild O=C(O)[C@H](Cc1ccc(-n2c([C@@H]3COCCN3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2 ZINC000100077392 KH Annotated Mild O=C(O)[C@H](Cc1ccc(-n2c([C@H]3COCCN3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2 ZINC000100077397 KH Annotated Mild CC1(C)C=C(CS(=O)(=O)O)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O ZINC000100079823 KH Annotated Mild in-vitro Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)C1=C(O)C=C[C@H](O)[C@]1(C)O3)C(=O)C1=C(O)C=C[C@H](O)[C@]1(C)O2 ZINC000100091400 KH Annotated Mild in-vitro Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)C1=C(O)C=C[C@H](O)[C@]1(C)O3)C(=O)C1=C(O)C=CC(=O)[C@]1(C)O2 ZINC000100091409 KH Annotated Mild in-vitro CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/C(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000100091828 KH Annotated Mild in-vitro C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000100091863 KH 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@]32C(=O)/C=C/C(=O)[C@@H]1O ZINC000100091910 KH Annotated Mild in-vitro C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000100091923 KH Annotated Mild in-vitro Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4C[C@@H]5CC[C@@H](C4)O5)CC3)ccnc21 ZINC000100102330 KH Annotated Mild Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4C[C@H]5CC[C@H](C4)O5)CC3)ccnc21 ZINC000100102334 KH Annotated Mild CCCN1C(=O)/C(=c2/s/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2-c2ccccc2)SC1=S ZINC000100181441 KH Annotated Clean C=CC1=C(C)/C(=C/C2=N/C(=C3\C4=C(C(=O)[C-]3C(=O)OC)[C@@H](C)[C@@H](Cc3[nH]c(C=O)c(C)c3CC)N4)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000100202477 KH Annotated Mild in-vitro C=CC1=C(C)/C(=C/C2=N/C(=C3\C4=C(C(=O)[C-]3C(=O)OC)[C@@H](C)[C@H](Cc3[nH]c(C=O)c(C)c3CC)N4)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000100202479 KH Annotated Mild in-vitro C=CC1=C(C)/C(=C/C2=N/C(=C3\C4=C(C(=O)[C-]3C(=O)OC)[C@H](C)[C@@H](Cc3[nH]c(C=O)c(C)c3CC)N4)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000100202481 KH Annotated Mild in-vitro C=CC1=C(C)/C(=C/C2=N/C(=C3\C4=C(C(=O)[C-]3C(=O)OC)[C@H](C)[C@H](Cc3[nH]c(C=O)c(C)c3CC)N4)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000100202486 KH 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)/C=C\C(=O)[C@@H]1O ZINC000100266301 KH Annotated Mild Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F ZINC000100269978 KH Annotated Anodyne Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F ZINC000100269981 KH Annotated Anodyne Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000100269987 KH Annotated Anodyne Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000100269990 KH Annotated Anodyne Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000100281340 KH Annotated Anodyne Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000100281344 KH Annotated Anodyne Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000100281348 KH Annotated Anodyne Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000100281354 KH 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)N[C@@H](O)C1=O ZINC000100303409 KH 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](O)C1=O ZINC000100303412 KH 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](O)C1=O ZINC000100303414 KH 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](O)C1=O ZINC000100303420 KH Annotated Mild in-vitro NC(=O)O[C@@H]1Cc2ccccc2[C@H]1C1=CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O ZINC000100361344 KH Annotated Mild NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C1=CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O ZINC000100361349 KH Annotated Mild CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2)c(C)c1 ZINC000100404507 KH Annotated Clean in-vivo CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000100419972 KH Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1 ZINC000100420070 KH Annotated Anodyne CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O ZINC000100425056 KH Annotated Anodyne Cc1cccc2nc(Cn3c(=O)n(C[C@@H]4CC[C@@H](C(=O)NCc5ccccc5)CC4)c(=O)c4ccccc43)cc(=O)n12 ZINC000100441555 KH 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)[C@@H]1O ZINC000100462471 KH Annotated Mild COCCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21 ZINC000100465898 KH Annotated Anodyne CCC(=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 ZINC000100523205 KH Annotated Mild in-man CCN(CC)CCNC(=O)c1cc([131I])c(NC(=O)c2ccc(F)cc2)cc1OC ZINC000100529336 KH Annotated Anodyne in-man CN1/C(=c2/s/c(=C3\C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)C(C)(C)c2ccccc21 ZINC000100534550 KH Annotated Clean CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100544428 KH Annotated Mild C[C@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@@H]1C[C@@H]2CC[C@@H]1C2 ZINC000100547804 KH Annotated Clean C[C@@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@@H]1C[C@@H]2CC[C@@H]1C2 ZINC000100547806 KH Annotated Clean C[C@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@H]1C[C@@H]2CC[C@@H]1C2 ZINC000100547811 KH Annotated Clean C[C@@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@H]1C[C@@H]2CC[C@@H]1C2 ZINC000100547816 KH Annotated Clean CCCCN1C[C@H](COCc2ccccc2)Oc2cccc(OCCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2S1(=O)=O ZINC000100596624 KH Annotated Anodyne CCCCN1C[C@@H](COCc2ccccc2)Oc2cccc(OCCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2S1(=O)=O ZINC000100596627 KH Annotated Anodyne CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)C1 ZINC000100613609 KH Annotated Anodyne CN(C)[C@@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000100634556 KH Annotated Mild O=C(C[C@@H]1CC[C@@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000100637036 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@H](OCCO)CC2)c2ncnn12 ZINC000100638591 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H]2CC[C@@H](OCCO)CC2)c2ncnn12 ZINC000100638592 KH Annotated Anodyne CC(=O)Oc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(OC(C)=O)c12 ZINC000100639035 KH Annotated Clean CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C[C@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000100659035 KH Annotated Mild CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C[C@@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000100659036 KH Annotated Mild CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C[C@H](O)[C@](C)(O)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000100659039 KH Annotated Mild CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C[C@@H](O)[C@](C)(O)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000100659040 KH Annotated Mild CCOC(=O)N1CCN(C(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(OC)cc2)CC1 ZINC000100705795 KH Annotated Anodyne CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)scc12 ZINC000100711731 KH Annotated Anodyne N#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3ccccc3Cl)nc2)CCS(=O)(=O)CC1 ZINC000100731059 KH Annotated Mild N#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3cc(C(=O)O)ccc3Cl)cc2)CCS(=O)(=O)CC1 ZINC000100731168 KH Annotated Mild CCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](CSCc1ccccn1)NC1=NS(=O)(=O)c2ccccc21 ZINC000100731776 KH Annotated Anodyne CC[C@H](NC(=O)[C@H](CC1CCCC1)NC1=NS(=O)(=O)c2ccccc21)C(=O)c1nc(-c2ccccc2)no1 ZINC000100731785 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(C)=O)[C@]1(C)O[C@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000100735972 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000100735974 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(C)=O)[C@]1(C)O[C@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000100735976 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(C)=O)[C@@]1(C)O[C@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000100735978 KH Annotated Anodyne CO[C@H]1[C@@H](OC(=O)c2ccco2)[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 ZINC000100767517 KH Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)[C@@]13C(=O)O ZINC000100769834 KH Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)[C@@]13C(=O)O ZINC000100769837 KH Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)[C@@]13C(=O)O ZINC000100769839 KH Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000100770100 KH Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000100770103 KH Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000100770105 KH Annotated Mild COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100772616 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100772618 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100772621 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100772623 KH Annotated Anodyne in-man endogenous COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@H]([C@H](O)c1ccc(O)c(O)c1)N(C)CC3)CN(C)CC2 ZINC000100773676 KH Annotated Clean in-man endogenous CC[C@H](C(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@](O)(CC(=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 ZINC000100777021 KH Annotated Anodyne in-man endogenous CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@](O)(CC(=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 ZINC000100777024 KH Annotated Anodyne in-man endogenous CC[C@H](C(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@](O)(CC(=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 ZINC000100777025 KH Annotated Anodyne in-man endogenous CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@](O)(CC(=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 ZINC000100777027 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100777350 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100777352 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100777353 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100777357 KH Annotated Anodyne in-man endogenous CN(C)P1(N(C)C)=NP(N(C)C)(N(C)C)=NP(N2CC2)(N2CC2)=NP(N(C)C)(N(C)C)=N1 ZINC000100777715 KH Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000100780609 KH Annotated Anodyne CC(C)c1c(Cc2ccccc2)n(COCCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O ZINC000100794849 KH Annotated Mild CSc1ccc2c(cc1=O)[C@@H](NC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)CCc1cc(O)c(O)c(O)c1-2 ZINC000100805187 KH Annotated Clean CSc1ccc2c(cc1=O)[C@@H](NC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)CCc1cc(O)c(O)c(O)c1-2 ZINC000100805196 KH Annotated Clean CNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)N[C@@H](Cc2ccc(N(CCCl)CCCl)cc2)C(=O)OC)C1=O ZINC000100831146 KH Annotated Reactive CNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)N[C@H](Cc2ccc(N(CCCl)CCCl)cc2)C(=O)OC)C1=O ZINC000100831148 KH Annotated Reactive C=CCN1C[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 ZINC000100846150 KH Annotated Mild C=CCN1C[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 ZINC000100846158 KH 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(CC4CC4)C[C@@H]2O)[C@]13C(=O)O ZINC000100846854 KH 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(CC4CC4)C[C@@H]2O)[C@]13C(=O)O ZINC000100846857 KH 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(CC4CC4)C[C@@H]2O)[C@]13C(=O)O ZINC000100846859 KH Annotated Mild C=C(C)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 ZINC000100851051 KH Annotated Mild C=C(C)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 ZINC000100851056 KH Annotated Mild COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000100887936 KH Annotated Anodyne COC(=O)/C(C)=C\C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@H](C)CC1=C(N2CCC2)C(O)=CC(=N)C1=O)OC ZINC000100898746 KH Annotated Mild CC(/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 ZINC000100898896 KH Annotated Mild in-vitro CC(/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 ZINC000100898898 KH Annotated Mild in-vitro CC(/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 ZINC000100898899 KH Annotated Mild in-vitro CC(/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 ZINC000100898901 KH 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]([C@@H]1O)[C@@]42O)O[C@@]1(C=C[C@H](C)[C@@H](C(C)C)O1)C3 ZINC000100900068 KH Annotated Anodyne in-vitro O=C1CN(S(=O)(=O)c2cc3ccc(Br)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1 ZINC000100935052 KH 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)c2ccc(S(N)(=O)=O)cc2)[C@@]13C(=O)O ZINC000100938458 KH 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)c2ccc(S(N)(=O)=O)cc2)[C@@]13C(=O)O ZINC000100938463 KH 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)c2ccc(S(N)(=O)=O)cc2)[C@@]13C(=O)O ZINC000100938467 KH 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)c2ccc(S(N)(=O)=O)cc2)[C@@]13C(=O)O ZINC000100938472 KH Annotated Mild C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1 ZINC000100966964 KH Annotated Anodyne O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccc(Br)cc1 ZINC000101006112 KH Annotated Anodyne O=S(=O)(N[C@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1 ZINC000101006278 KH Annotated Anodyne O=S(=O)(N[C@H]1[C@@H]2CC[C@@H]1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1 ZINC000101006286 KH Annotated Anodyne CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C ZINC000101006369 KH Annotated Anodyne CCO/C(O)=C(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1 ZINC000101030030 KH Annotated Reactive O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccccc1Br ZINC000101033568 KH Annotated Anodyne O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1cccc(Br)c1 ZINC000101033575 KH Annotated Anodyne Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1 ZINC000101033882 KH Annotated Reactive FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@H]2CC[C@@H]3N[C@]2(c2ccccc2)C[C@@H]3c2nn[nH]n2)c1 ZINC000101034709 KH Annotated Anodyne FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@H]2CC[C@@H]3N[C@]2(c2ccccc2)C[C@H]3c2nn[nH]n2)c1 ZINC000101034712 KH Annotated Anodyne COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C/[C@@H](OC(=O)CCCC(=O)OC)[C@@H]2C1 ZINC000101050553 KH Annotated Anodyne CS(=O)(=O)NC[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000101069494 KH Annotated Anodyne CS(=O)(=O)NC[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000101069499 KH Annotated Anodyne Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1 ZINC000101110862 KH Annotated Mild CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(=O)[C@@H]4CC[C@H](N)CC4)c3)oc2c1 ZINC000101134927 KH Annotated Anodyne O=C(O)c1c(=O)c2cc(F)c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2n2c1sc1ccccc12 ZINC000101145235 KH Annotated Bother O=C(O)c1c(=O)c2cc(F)c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2n2c1sc1ccccc12 ZINC000101145241 KH Annotated Bother Cc1ccc(S(=O)(=O)NC[C@@H]2[C@@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2CCCCOCC(=O)O)cc1 ZINC000101156083 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2[C@H](CCCCOCC(=O)O)[C@]3(c4ccc(F)cc4)CO[C@@H]2C3)cc1 ZINC000101156089 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)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 ZINC000101156852 KH Annotated Mild in-vitro biogenic CCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccc(Br)cc3c(=O)c12 ZINC000101178223 KH Annotated Bother CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000101193444 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000101193446 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1Cl ZINC000101206580 KH Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000101209212 KH 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]2O[C@H](C)[C@H]4OC[C@@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000101213428 KH Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC[C@@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000101213429 KH Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC[C@@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000101213432 KH Annotated Mild COC(=O)c1c(C(F)(F)F)[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000101221011 KH Annotated Mild COC(=O)c1c(C(F)(F)F)[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000101221022 KH Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC[C@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000101221344 KH Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC[C@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000101221347 KH 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)NC(=O)[C@H]12 ZINC000101253555 KH Annotated Mild CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ncc(Br)s3)c21 ZINC000101265602 KH Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CN4CCCCS4(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000101288050 KH Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000101294371 KH Annotated Anodyne Cc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]2C(C)(C)C)ccc1F ZINC000101294377 KH Annotated Anodyne COc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]2C(C)(C)C)ccc1F ZINC000101294384 KH Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1F ZINC000101294390 KH Annotated Anodyne CC(C)(C)CCN1C(=O)C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]1C(C)(C)C ZINC000101294410 KH Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)cc(F)c3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000101294463 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000101320186 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000101320187 KH Annotated Anodyne O=C(CN1C(C(=O)c2ccccc2)=C(OS(=O)(=O)C(F)(F)F)c2ccccc2S1(=O)=O)c1ccccc1 ZINC000101322105 KH Annotated Unstable CS(=O)(=O)Nc1cc(OCCN2C[C@@H]3CC[C@@H](C2)C3Cc2ccc3c(c2)NC(=O)CC3)ccc1F ZINC000101341633 KH Annotated Anodyne CS(=O)(=O)Nc1cc(OCCN2C[C@H]3CC[C@H](C2)C3Cc2ccc3c(c2)NC(=O)CC3)ccc1F ZINC000101341639 KH Annotated Anodyne COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1Cl)N(C)[C@@H]2c1ccccc1Cl ZINC000101373219 KH Annotated Anodyne CNC(=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(OC)O3)C(C)=CC[C@@H]2C(C)C ZINC000101374416 KH Annotated Anodyne CC(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 ZINC000101394349 KH Annotated Anodyne CC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 ZINC000101394352 KH Annotated Anodyne CC(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 ZINC000101394354 KH Annotated Anodyne CC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 ZINC000101394358 KH Annotated Anodyne COCc1cccc(N2C(=O)[C@@H]3C(C)=C[C@H]([C@H]4CC(=O)N(c5cccc(COC)c5)C4=O)C[C@H]3C2=O)c1 ZINC000101406245 KH Annotated Anodyne COC(=O)c1[nH]c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2nc3ccccc3c-2c1C ZINC000101410679 KH Annotated Mild O=C1C=C(NCCCNCc2cc3ccccc3o2)C(=O)C=C1NCCCNCc1cc2ccccc2o1 ZINC000101412756 KH Annotated Mild O=C1C=C(NCCCNCc2nc3ccccc3s2)C(=O)C=C1NCCCNCc1nc2ccccc2s1 ZINC000101412766 KH Annotated Mild CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1scc(-c2ccc(Cl)cc2)[n+]1C ZINC000101417204 KH Annotated Mild O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN2C[C@@]13[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CCCN1[C@]31C(=O)c3ccccc3[C@@]21O ZINC000101423792 KH Annotated Mild C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O ZINC000101432036 KH Annotated Mild C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O ZINC000101432041 KH Annotated Mild C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O ZINC000101432043 KH Annotated Mild O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2n2c1sc1ccccc12 ZINC000101445046 KH Annotated Bother O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2n2c1sc1ccccc12 ZINC000101445049 KH Annotated Bother C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2cccc(C(F)(F)F)c2)[C@H]67)[C@@H]1O ZINC000101445627 KH Annotated Mild C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(OC(=O)c2cccc(C(F)(F)F)c2)[C@H]67)[C@@H]1O ZINC000101445628 KH Annotated Mild C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2cccc(C(F)(F)F)c2)[C@H]67)[C@@H]1O ZINC000101445631 KH Annotated Mild C=C1[C@@H]2C[C@]3([C@@H]1O)[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)c1ccc(OC)c(OC)c1 ZINC000101452911 KH Annotated Mild C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@]5([C@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(=O)c2ccc(OC)c(OC)c2)[C@@H]1O ZINC000101452914 KH Annotated Mild O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)cc2n2c1sc1ccccc12 ZINC000101456401 KH Annotated Bother CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000101460095 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000101460097 KH Annotated Anodyne O=C(C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F ZINC000101477540 KH Annotated Mild O=C(C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F ZINC000101477543 KH Annotated Mild COc1ccc(N2CCN(C(=O)CSc3nc4nncc-4c(O)n3-c3ccc(Br)cc3)CC2)cc1 ZINC000101489645 KH Annotated Clean CC[C@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)c(=O)oc(=O)c4c3C ZINC000101490376 KH Annotated Anodyne C=C(Cl)CN1C[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)OC[C@H]1CO ZINC000101496373 KH Annotated Mild C=C(Cl)CN1C[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)OC[C@H]1CO ZINC000101496378 KH Annotated Mild C=C(Cl)CN1C[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)OC[C@H]1CO ZINC000101496379 KH Annotated Mild CC1(C)CC(=O)C(/C=N/CCN2CCN([C@@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1 ZINC000101497488 KH Annotated Mild O=C(C1CCN(c2cc(C(F)(F)F)ncn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1 ZINC000101506787 KH Annotated Anodyne O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1 ZINC000101506788 KH Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)[C@@H](C3)C2 ZINC000101508850 KH Annotated Anodyne C[C@H]1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 ZINC000101508852 KH Annotated Anodyne C[C@@H]1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 ZINC000101508854 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@]3(C)C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)cccc12 ZINC000101543861 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@]3(C)C(=O)N[C@@H]3[C@H]4CC5C[C@@H]3C[C@@](O)(C5)C4)cccc12 ZINC000101543871 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CNCC(C)(C)O)cc32)CC1 ZINC000101562716 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@H]4C(N)=O)cc32)CC1 ZINC000101562747 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(N)=O)CC4)cc32)CC1 ZINC000101562753 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNCC4)cc32)CC1 ZINC000101562797 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(Cn4cncn4)cc32)CC1 ZINC000101562809 KH Annotated Anodyne C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2[C@@H]2CC[C@H](CO)CC2)c1 ZINC000101562859 KH Annotated Mild 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@@]21O ZINC000101583629 KH Annotated Anodyne COc1ccc(CNC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2Br)cc1 ZINC000101587446 KH Annotated Anodyne C[C@@H]1c2ccc(O)c3[nH]cc(c23)-c2[nH]c(=O)c(-c3c[nH]c4cc(Br)ccc34)nc2[C@@]12CNC(N)=N2 ZINC000101603334 KH Annotated Anodyne CN1CCN(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)C[C@@H]1[N+](=O)[O-] ZINC000101623439 KH Annotated Mild CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000101633649 KH Annotated Anodyne CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000101633658 KH Annotated Anodyne CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)Nc2ccccc2N=C1CC ZINC000101635424 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC3C[C@H]4CC[C@H](C3)N4C)c3ccccc32)c2ccccc12 ZINC000101637071 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)c3ccccc32)c2ccccc12 ZINC000101637075 KH Annotated Anodyne C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@H]2OC(C)(C)O[C@@H]23)C1=O ZINC000101645405 KH Annotated Anodyne C[C@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@H]2OC(C)(C)O[C@@H]23)C1=O ZINC000101645410 KH Annotated Anodyne C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@H]2OC(C)(C)O[C@@H]23)C1=O ZINC000101645416 KH Annotated Anodyne C[C@H]1CC(=O)N(c2ccccc2C(=O)O[C@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@H]2OC(C)(C)O[C@@H]23)C1=O ZINC000101645421 KH Annotated Anodyne CCCC(=O)O[C@H]1[C@H](OC)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000101647313 KH Annotated Anodyne CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3c(C(=O)/C=C(\O)C(=O)O)cccc3c2Br)CC1 ZINC000101655976 KH Annotated Mild O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@H](c3ccc(O)cn3)CC2)C1 ZINC000101657520 KH Annotated Anodyne CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3ccc(C(=O)/C=C(\O)C(=O)O)cc3c2Br)CC1 ZINC000101658123 KH Annotated Mild CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3ccc(C(=O)/C=C(\O)C(=O)O)cc3c2Cl)CC1 ZINC000101659411 KH Annotated Mild CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3c(C(=O)/C=C(\O)C(=O)O)cccc3c2Cl)CC1 ZINC000101659416 KH Annotated Mild COc1ccc([C@@H](O)CNC2=CC(=O)c3c(c(CCNC(=O)OC(C)(C)C)cn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000101664832 KH Annotated Mild COc1ccc([C@H](O)CNC2=CC(=O)c3c(c(CCNC(=O)OC(C)(C)C)cn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000101664834 KH Annotated Mild O=c1c2c(-c3ccc(Cl)cc3)c3c(nc2nc2[nH]nc([C@H](O)[C@H](O)[C@H](O)CO)n12)/C(=C/c1ccc(Cl)cc1)CCC3 ZINC000101665431 KH Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@H]4[C@@]31C(=C(O)C[C@@]4(C)O)C(=O)c1c(O)cccc12 ZINC000101668089 KH Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@]12O[C@@H](C)[C@@H]4[C@](C)(O)CC(O)=C(C(=O)c5c(O)cccc51)[C@]342 ZINC000101668092 KH Annotated Mild COC(=O)C[C@H](O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H]5CO[C@@]4(C)O[C@@]32O5)C1)O[C@H](C)C(=O)O ZINC000101670906 KH Annotated Anodyne C/C(=C\c1csc(CO)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 ZINC000101676848 KH Annotated Anodyne C[C@H](C1=CN[C@H](N)N1)c1ccc(O)c2[nH]cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c12 ZINC000101677504 KH Annotated Anodyne C[C@@H](C1=CN[C@H](N)N1)c1ccc(O)c2[nH]cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c12 ZINC000101677507 KH Annotated Anodyne C[C@H](C1=CN[C@@H](N)N1)c1ccc(O)c2[nH]cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c12 ZINC000101677512 KH Annotated Anodyne C[C@@H](C1=CN[C@@H](N)N1)c1ccc(O)c2[nH]cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c12 ZINC000101677515 KH Annotated Anodyne CN(C)/C=N/c1nc2c(ncn2COCCO[P@](=O)(Oc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)c(=O)[nH]1 ZINC000101739186 KH Annotated Mild CN(C)/C=N/c1nc2c(ncn2COCCO[P@@](=O)(Oc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)c(=O)[nH]1 ZINC000101739191 KH Annotated Mild COc1ccc2ncc(C#N)c(CCN3[C@@H]4CC[C@@H]3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2c1 ZINC000101740564 KH Annotated Mild COc1ccc2ncc(C#N)c(CCN3[C@H]4CC[C@H]3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2c1 ZINC000101740571 KH Annotated Mild CN(C)/C=N/c1nc2c(ncn2COCCO[P@](=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1 ZINC000101741525 KH Annotated Mild CN(C)/C=N/c1nc2c(ncn2COCCO[P@@](=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1 ZINC000101741531 KH Annotated Mild CCN(CC)CCCn1c(=O)/c(=C\c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2ccc(Cl)cc21 ZINC000101747991 KH Annotated Anodyne CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2ccc(Cl)cc21 ZINC000101747994 KH Annotated Anodyne O=c1c2c(-c3ccc(Cl)cc3)c3c(nc2nc2[nH]nc([C@@H](O)[C@H](O)[C@H](O)CO)n12)/C(=C/c1ccc(Cl)cc1)CCC3 ZINC000101749044 KH Annotated Anodyne C/C1=C\[C@@H](O[C@H]2CCCCO2)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 ZINC000101752209 KH Annotated Reactive COC1(O[C@@H]2/C=C(\C)CC[C@]3(CC(=O)N[C@H](C)c4nc(cs4)/C=C\C=C\C2=O)[S@@](=O)SC(=O)[C@]3(C)O)CCOCC1 ZINC000101815694 KH Annotated Reactive CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)OC(C)=O ZINC000101822171 KH Annotated Reactive O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(OP(=O)(O)O)cc(O)c21 ZINC000101834371 KH Annotated Mild C=C1C[C@]23C[C@@]1(OC(C)=O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 ZINC000101838330 KH Annotated Mild C=C1C(=O)[C@]23C[C@@]1(I)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 ZINC000101841808 KH Annotated Mild CC(C)CCc1c2c(c(O)c3ccccc13)C1=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N1CO2 ZINC000101849173 KH Annotated Anodyne CC1=C[C@@H]2[C@H](C(C)C)C[C@@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]21 ZINC000101855846 KH Annotated Anodyne CC1=C[C@@H]2[C@@H](C(C)C)C[C@@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]21 ZINC000101855853 KH Annotated Anodyne CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCN(CCO)CC2)CC1 ZINC000101861162 KH Annotated Anodyne Cc1c2c(nc3[nH]c(=S)n(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c(=N)c13)CC(C)(C)CC2=O ZINC000101872434 KH Annotated Anodyne NC(=S)N/N=C1/C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cccc(Cl)c21 ZINC000101947760 KH Annotated Mild NC(=S)N/N=C1/C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cccc(Br)c21 ZINC000101956003 KH Annotated Mild CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@H]5C=C[C@H]4CC5)OC3=O)cc2F)CC1 ZINC000101963201 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@@H]5C=C[C@@H]4CC5)OC3=O)cc2F)CC1 ZINC000101963206 KH 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]32)[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000101963723 KH 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]32)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1 ZINC000101976220 KH Annotated Anodyne N#CC1=C(NC(=O)CCl)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1ccc(Cl)cc1 ZINC000102007403 KH Annotated Reactive N#CC1=C(NC(=O)CCl)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1ccc(Cl)cc1 ZINC000102007407 KH Annotated Reactive C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(OC(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](O)[C@H]21 ZINC000102025457 KH Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(OC(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](O)[C@H]21 ZINC000102025463 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000102043470 KH Annotated Mild CCOC(=O)[C@H](Cc1ccccc1)N[P@](=O)(CO[C@@H]1C=C(F)[C@H](OCn2cnc3c(N)ncnc32)O1)Oc1ccccc1 ZINC000102051631 KH Annotated Anodyne C[C@@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@@H](O1)[C@@H](Br)[C@H]2C4 ZINC000102065562 KH Annotated Mild O=C(NCCc1c[nH]cn1)c1cccc(-n2ccnc2NC2=NCNC(Nc3ccc(OC(F)(F)F)cc3)=C2)c1 ZINC000102076061 KH Annotated Anodyne C[C@@H](S[C@H]1CO[C@H](/C=C/C(=O)c2ccc(F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000102097815 KH Annotated Mild CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000102165409 KH Annotated Anodyne COC(=O)CC[C@H](/C=C\C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O ZINC000102185785 KH Annotated Mild COC(=O)CC[C@H](/C=C/C=C1/C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O ZINC000102185791 KH Annotated Mild CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\CCOC)OC(=O)N2C1=O ZINC000102267274 KH Annotated Mild CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C ZINC000102269516 KH Annotated Bother C=C1[C@@H](OC(=O)[C@@H]2CCCN2)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000102320554 KH Annotated Mild CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@H]1C ZINC000102334878 KH 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(C)C(=O)[C@H]12 ZINC000102386184 KH Annotated Mild C=CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102507243 KH Annotated Mild C=CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102507250 KH Annotated Mild CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC/N=C\C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 ZINC000102624886 KH Annotated Mild CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CC/N=C\C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 ZINC000102624890 KH Annotated Mild O=C(C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 ZINC000102654110 KH Annotated Mild O=C(C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 ZINC000102654116 KH Annotated Mild O=C(N[C@@H]1CCCCNC1=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2ccccc2Cl)c1 ZINC000102769568 KH Annotated Anodyne CC[C@@H](c1ccccc1)n1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N/OC/C=C(\C)CCC=C(C)C)[C@@H]1CC2 ZINC000102775091 KH Annotated Mild CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C ZINC000102819677 KH Annotated Bother O=c1c(OC2CCCCC2)c(N2C[C@H]3C[C@H]2CN3S(=O)(=O)Cc2ccccc2)cnn1-c1ccccc1 ZINC000102821391 KH Annotated Anodyne Cc1nc2ccccc2n1C1C[C@@H]2CC[C@@H](C1)N2CC[C@@H](CNS(=O)(=O)N1CCOCC1)c1ccccc1 ZINC000102823367 KH Annotated Anodyne Cc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@@H](CNS(=O)(=O)N1CCOCC1)c1ccccc1 ZINC000102823370 KH Annotated Anodyne CCN(CCNC(=O)c1cccc2c(=O)c3cc([125I])ccc3[nH]c12)CCOc1cccnc1F ZINC000102844853 KH Annotated Bother CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000102871833 KH Annotated Mild CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O ZINC000102889180 KH Annotated Anodyne 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(=O)OC)C(=O)[C@H]12 ZINC000102890819 KH Annotated Mild COC(=O)C1=NN(c2ccccc2)[C@H]2[C@H]3N(c4ccccc4)N=C(C(=O)OC)N3c3[nH]c(-c4ccccc4)cc3N12 ZINC000102921637 KH Annotated Anodyne COC(=O)C1=NN(c2ccccc2)[C@H]2[C@H]3N(c4ccccc4)N=C(C(=O)OC)N3c3cc(-c4ccccc4)[nH]c3N12 ZINC000102921641 KH Annotated Anodyne COC(=O)[C@]12C[C@H]3C=C[C@H]1N(C3)[C@H](CBr)c1c2n(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000102948149 KH Annotated Unstable O=C1CC(=O)c2c(O)cc(O)c(c2O)-c2c(ccc(O)c2O)-c2cc(=O)c3c(O)cc(O)c(c3o2)-c2c1ccc(O)c2O ZINC000102964284 KH Annotated Clean NC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)cc1 ZINC000102981567 KH Annotated Reactive C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]32)[C@@H]1OC(C)=O ZINC000102989533 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@@H]3CC[C@@H]4N(C(=O)OC(C)(C)C)O3)c(F)c2)C(=O)O1 ZINC000102991476 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@H]3CC[C@H]4N(C(=O)OC(C)(C)C)O3)c(F)c2)C(=O)O1 ZINC000102991483 KH Annotated Anodyne Cc1nc2c(s1)C(=O)C=C(NCCCN(C)CCCNC1=CC(=O)c3nc(-c4cc(F)ccc4F)oc3C1=O)C2=O ZINC000102998895 KH Annotated Mild COc1ccc2c(c1)C[C@@H]1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O ZINC000103008493 KH Annotated Anodyne CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 ZINC000103012219 KH Annotated Mild O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCN([C@@H]2CC[C@@H](O)CC2)C(=O)C1 ZINC000103017096 KH Annotated Anodyne O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCN([C@@H]2CC[C@H](O)CC2)C(=O)C1 ZINC000103020555 KH Annotated Anodyne Cc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c(C)cc1C(N)=O ZINC000103025732 KH Annotated Anodyne Cc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c(C)cc1C(N)=O ZINC000103025734 KH Annotated Anodyne NC(=O)c1ccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)NC3CCCC3)cn2)cc1NCC1CC1 ZINC000103028304 KH Annotated Anodyne NC(=O)c1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)NC3CCCC3)cn2)cc1NCC1CC1 ZINC000103028307 KH Annotated Anodyne Cc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)cc3)cn2)c(C)cc1C(N)=O ZINC000103028810 KH Annotated Clean Cc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)cc3)cn2)c(C)cc1C(N)=O ZINC000103028817 KH Annotated Clean Cc1cc(C(N)=O)c(NCC2CC2)cc1C(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1 ZINC000103029424 KH Annotated Anodyne Cc1cc(C(N)=O)c(NCC2CC2)cc1C(=O)NC1C[C@H]2CC[C@H](C1)N2c1ccc(C(=O)C2CC2)cn1 ZINC000103029429 KH Annotated Anodyne COC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103084916 KH Annotated Mild COC(=O)[C@H]1C(c2ccc(C)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103085965 KH Annotated Mild COC(=O)[C@H]1C(c2cccc(C)c2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103086048 KH Annotated Mild COC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103086183 KH 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]3CN3CCOCC3)[C@]14O2 ZINC000103087758 KH Annotated Mild COC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103091031 KH Annotated Mild COC(=O)[C@@H]1C(c2ccc(C)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103091078 KH 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]3CN3CCN(C)CC3)[C@]14O2 ZINC000103091655 KH 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]4CN1CCN(C)CC1)C2=O ZINC000103092686 KH Annotated Mild COC(=O)[C@@H]1C(c2cccc(C)c2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103094229 KH Annotated Mild COC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103095880 KH 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]4CN1CCOCC1)C2=O ZINC000103096177 KH 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)cc1 ZINC000103098523 KH Annotated Mild CC(C)=CC[C@@H]1C(=O)C2=C(OC(C)(C)C=C2)C(=O)[C@@]12OC(=O)C1=C[C@]3(O)C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@]14O2 ZINC000103104337 KH Annotated Mild CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N/Cc1ccccc1 ZINC000103105903 KH Annotated Mild O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@H]3C=C[C@]12O3 ZINC000103108340 KH Annotated Bother CC(C)(C)OC(=O)C#CC[C@H]1CCC[C@@H]1/C=C/C(O)=C1/C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C1=O ZINC000103129000 KH Annotated Mild CC(C)(C)OC(=O)C#CC[C@H]1CCC[C@@H]1/C=C/C(O)=C1/C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C1=O ZINC000103129003 KH Annotated Mild C[C@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OC1CCCCC1 ZINC000103146024 KH Annotated Anodyne C[C@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OCC(C)(C)C ZINC000103146411 KH Annotated Anodyne C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6/C=C(\C)CC/C=C(\CO)C[C@H](O)[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O ZINC000103147960 KH Annotated Mild CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(CNC2=C(Br)C(=O)c3ccccc3C2=O)nn1 ZINC000103154295 KH Annotated Mild CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(CNC2=C(Br)C(=O)c3ccccc3C2=O)nn1 ZINC000103154296 KH Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 ZINC000103158269 KH Annotated Mild CCOC(=O)[C@@H]1[C@H](c2c[nH]c3ccccc23)N(N=O)[C@H](c2c[nH]c3ccccc23)[C@H](C(=O)OCC)S1(=O)=O ZINC000103168788 KH Annotated Anodyne O=C1NC(=S)S/C1=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1 ZINC000103177745 KH Annotated Clean O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Br)c(Br)cc3oc2=O)C(=O)N1 ZINC000103177839 KH Annotated Clean 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@H](O)O[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000103178368 KH Annotated Anodyne 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@@H](O)O[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000103178371 KH Annotated Anodyne CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C=O)[C@]2(O)[C@H](O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000103178381 KH Annotated Reactive CC[C@@H](C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 ZINC000103182454 KH Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 ZINC000103182459 KH Annotated Anodyne Cc1cc(/N=C2\C(=O)N(S(C)(=O)=O)c3ccc([N+](=O)[O-])cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000103182931 KH Annotated Mild COc1ccc(CNC(=S)NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 ZINC000103184164 KH Annotated Reactive O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Cl)c(Cl)cc2oc1=O ZINC000103186051 KH Annotated Clean CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C\c3ccc(N(C)C)cc3)c2=O)=N1 ZINC000103187766 KH Annotated Clean CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C\c3ccc(N(C)C)cc3)c2=O)=N1 ZINC000103187767 KH Annotated Clean C#CCN1C(=O)[C@]2(SCC(=O)N2NC(=O)[C@H](C)Oc2cc(Cl)c(Cl)cc2Cl)c2ccccc21 ZINC000103189707 KH Annotated Mild C#CCN1C(=O)[C@]2(SCC(=O)N2NC(=O)[C@@H](C)Oc2cc(Cl)c(Cl)cc2Cl)c2ccccc21 ZINC000103189712 KH Annotated Mild C#CCN1C(=O)[C@@]2(SCC(=O)N2NC(=O)[C@H](C)Oc2cc(Cl)c(Cl)cc2Cl)c2ccccc21 ZINC000103189715 KH Annotated Mild C#CCN1C(=O)[C@@]2(SCC(=O)N2NC(=O)[C@@H](C)Oc2cc(Cl)c(Cl)cc2Cl)c2ccccc21 ZINC000103189717 KH Annotated Mild Cc1nc2c(I)cc(I)cc2c(=O)n1Cc1cccc([N+](=O)[O-])c1 ZINC000103191773 KH Annotated Bother Cc1nn(-c2ccc(/N=C3\SCC(=O)N3Cc3ccccc3)cc2F)c(=O)n1CCCn1ccnc1 ZINC000103195260 KH Annotated Mild CCOC(=O)c1s/c(=N\CCC/N=c2\sc(C(=O)OCC)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N ZINC000103199550 KH Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3/C(=N/OS(=O)(=O)c3ccc(C)cc3)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000103203859 KH Annotated Mild CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(=O)OCCOC)c1ccccc1 ZINC000103207938 KH Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(=O)OCCOC)c1ccccc1 ZINC000103207939 KH Annotated Reactive Cc1cc([C@@H]2C(C#N)=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])c(Br)cc1F ZINC000103209130 KH Annotated Reactive Cc1cc([C@H]2C(C#N)=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])c(Br)cc1F ZINC000103209132 KH Annotated Reactive N#CC1=C(N)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1cccc(Br)c1 ZINC000103209387 KH Annotated Reactive N#CC1=C(N)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1cccc(Br)c1 ZINC000103209391 KH Annotated Reactive Nc1nc(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209532 KH Annotated Bother Nc1nc(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209534 KH Annotated Bother CC(=O)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)CC1 ZINC000103210209 KH Annotated Mild COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)ccc1O ZINC000103211540 KH Annotated Reactive COc1cc([C@H]2[C@H](Cl)C(=O)N2NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)ccc1O ZINC000103211543 KH Annotated Reactive COc1cc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)ccc1O ZINC000103211548 KH Annotated Reactive COc1cc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)ccc1O ZINC000103211551 KH Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(=O)OC)c1ccccc1F ZINC000103217056 KH Annotated Reactive CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(=O)OC)c1ccccc1F ZINC000103217058 KH Annotated Reactive CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(OC)cc3)[C@H](C)C(=O)[C@H](C)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000103217240 KH Annotated Anodyne COc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(c4nc(C)cc(C)n4)CC3)c2=S)cc1 ZINC000103217839 KH Annotated Mild O=C1[C@H](Cl)[C@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccc([N+](=O)[O-])cc1 ZINC000103222488 KH Annotated Reactive O=C1[C@@H](Cl)[C@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccc([N+](=O)[O-])cc1 ZINC000103222492 KH Annotated Reactive O=C1[C@H](Cl)[C@@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccc([N+](=O)[O-])cc1 ZINC000103222495 KH Annotated Reactive O=C1[C@@H](Cl)[C@@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccc([N+](=O)[O-])cc1 ZINC000103222498 KH Annotated Reactive O=C1[C@H](Cl)[C@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccccc1[N+](=O)[O-] ZINC000103222503 KH Annotated Reactive O=C1[C@@H](Cl)[C@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccccc1[N+](=O)[O-] ZINC000103222505 KH Annotated Reactive O=C1[C@H](Cl)[C@@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccccc1[N+](=O)[O-] ZINC000103222509 KH Annotated Reactive O=C1[C@@H](Cl)[C@@]2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccccc1[N+](=O)[O-] ZINC000103222511 KH Annotated Reactive CCOCCOC(=O)/C(C#N)=C(\N[C@@H](c1ccccc1F)P(=O)(OCCOC)OCCOC)SC ZINC000103222807 KH Annotated Reactive CCOCCOC(=O)/C(C#N)=C(\N[C@H](c1ccccc1F)P(=O)(OCCOC)OCCOC)SC ZINC000103222810 KH Annotated Reactive CC1=C(CC(=O)NCCOC(=O)/N=c2/c[n+](-c3ccccc3)[nH]o2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 ZINC000103225330 KH Annotated Anodyne CC1=C(CC(=O)NCCNC(=O)/N=c2/c[n+](-c3ccccc3)[nH]o2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000103225332 KH Annotated Anodyne CC1=C(CC(=O)NCCNC(=O)/N=c2/c[n+](-c3ccccc3)[nH]o2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000103225334 KH Annotated Anodyne CC1=C(CC(=O)NCCNC(=O)/N=c2/c[n+](-c3ccccc3)[nH]o2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 ZINC000103225339 KH Annotated Anodyne COc1ccc(C(=O)CN2C(=O)C(c3ccc(OC)c(OC)c3)=C(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000103226559 KH Annotated Anodyne COCCOCOc1ccc(CCC(=O)C[C@@H](O)CCc2ccc(OCOCCOC)c(OC)c2)cc1OC ZINC000103227417 KH Annotated Anodyne COCCOCOc1ccc(CCC(=O)C[C@H](O)CCc2ccc(OCOCCOC)c(OC)c2)cc1OC ZINC000103227421 KH Annotated Anodyne CC[C@@H]1CN2CC[C@]34c5ccccc5-n5c3c(cc(C(=O)NCc3cc(OC)c(OC)c(OC)c3)c5=O)[C@H]1C[C@H]24 ZINC000103227592 KH Annotated Anodyne COc1cc(-c2cnn(-c3ccc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)c2)cc(OC)c1OC ZINC000103230287 KH Annotated Anodyne O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1cc(Br)cc(Br)c1O ZINC000103232042 KH Annotated Reactive Cn1c(N)c([C@@H](c2ccc(C(F)(F)F)cc2)c2c(O)c3ccc4ccccc4c3oc2=O)c(=O)n(C)c1=O ZINC000103237011 KH Annotated Bother Cn1c(N)c([C@H](c2ccc(C(F)(F)F)cc2)c2c(O)c3ccc4ccccc4c3oc2=O)c(=O)n(C)c1=O ZINC000103237013 KH Annotated Bother Cc1ccc2oc(=O)c([C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 ZINC000103237023 KH Annotated Anodyne Cc1ccc2oc(=O)c([C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 ZINC000103237025 KH Annotated Anodyne COc1ccc(-c2nn(-c3ccccc3)cc2[C@H](c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000103237028 KH Annotated Anodyne COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H](c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000103237030 KH Annotated Anodyne Cn1c(N)c([C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O ZINC000103237046 KH Annotated Anodyne Cn1c(N)c([C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O ZINC000103237047 KH Annotated Anodyne COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H](c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000103237049 KH Annotated Anodyne COc1ccc(-c2nn(-c3ccccc3)cc2[C@H](c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000103237051 KH Annotated Anodyne Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H](c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000103237745 KH Annotated Anodyne Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H](c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000103237747 KH Annotated Anodyne Cn1c(N)c([C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O ZINC000103237754 KH Annotated Bother Cn1c(N)c([C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O ZINC000103237756 KH Annotated Bother CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccc2ccccc2c1)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000103238481 KH Annotated Anodyne N#Cc1ccc(-c2cs/c(=N/NC(=O)CSc3nnnn3-c3ccccc3)n2-c2ccccc2)cc1 ZINC000103238645 KH Annotated Reactive CC1(CCC(=O)NCCCNC(=O)CCC2(C)OOC3(CCCCC3)OO2)OOC2(CCCCC2)OO1 ZINC000103239193 KH Annotated Reactive COC(=O)CC[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O ZINC000103241317 KH Annotated Anodyne COC(=O)[C@H](CCC(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O ZINC000103241322 KH 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[C@@H]2OC(=O)C[C@@H]2[C@@]3(C(=O)/C=C/c2ccccc2)C1=O ZINC000103241704 KH Annotated Mild Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1 ZINC000103241794 KH Annotated Reactive O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000103241819 KH Annotated Reactive COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3CNC[C@H]1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103245321 KH Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1[C@H]3CNC[C@H]1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103245323 KH Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1[C@H]3CNC[C@H]1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103245326 KH Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1[C@H]3CNC[C@H]1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103245329 KH Annotated Anodyne C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1 ZINC000103247260 KH Annotated Mild COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249394 KH Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1CC(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249396 KH Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1CC(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249398 KH Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1CC(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249400 KH Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1CC(C)(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249403 KH Annotated Anodyne COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1CC(C)(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249405 KH Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1CC(C)(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249406 KH Annotated Anodyne COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC(C)(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 ZINC000103249408 KH Annotated Anodyne Nc1nc2cc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)cc2c(=O)[nH]1 ZINC000103252888 KH Annotated Anodyne CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(O)ccc1F ZINC000103252911 KH Annotated Anodyne NC(=O)c1ccc(F)c(Cn2c(C(=O)NS(=O)(=O)C3CC3)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1 ZINC000103252913 KH Annotated Anodyne NC(=O)c1ccc(F)c(Cn2c(C(=O)NS(=O)(=O)C3CC3)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)c(F)cc32)c1 ZINC000103252918 KH Annotated Anodyne CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(C#N)ccc1F ZINC000103252944 KH Annotated Mild Cc1ccc(OCc2cn(CC(=O)Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)nn2)cc1 ZINC000103253811 KH Annotated Anodyne CS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1Oc1ccccc1 ZINC000103253824 KH Annotated Bother CC(C)[C@H](N)C(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2OCc2ccccc2)c1 ZINC000103254953 KH Annotated Anodyne CC(C)[C@@H](N)C(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2OCc2ccccc2)c1 ZINC000103254955 KH Annotated Anodyne Cc1[nH]cc[n+]1Cc1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C[n+]3cc[nH]c3C)ccc2O)c1 ZINC000103255928 KH Annotated Mild C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCC1 ZINC000103256709 KH Annotated Anodyne C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCC1 ZINC000103256711 KH Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCCC1 ZINC000103256713 KH Annotated Anodyne C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCCC1 ZINC000103256715 KH Annotated Anodyne CCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103256717 KH Annotated Anodyne CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103256719 KH Annotated Anodyne O=C(c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)cc1)N1CCN(CCO)CC1 ZINC000103258509 KH Annotated Anodyne COc1ccc(NC(=O)Cn2cc(Cn3nc(N)c4c(C(F)(F)F)cc(-c5ccccc5)nc43)nn2)cc1 ZINC000103261125 KH Annotated Anodyne O=C(NCCOCCO)C1CCN(C2CCN(Cc3c(O)ccc4oc(Cc5ccccc5)cc34)CC2)CC1 ZINC000103262357 KH Annotated Clean O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@]12O)O[C@H](c1ccc(O)cc1)CC4 ZINC000103263195 KH Annotated Anodyne CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263913 KH Annotated Anodyne CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263919 KH Annotated Anodyne CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263924 KH Annotated Anodyne CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263927 KH Annotated Anodyne N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4nc(N5CC(CN)C5)ccc34)c2=O)c1 ZINC000103265105 KH Annotated Mild CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1/C(=C/c1cc(OC)c(O)c(OC)c1)C(=O)OCC ZINC000103265892 KH Annotated Anodyne CCOC(=O)c1cc2cc(OC)c(O)c(Cn3ccnc3)c2nc1C[S@](=O)c1ccc(F)c(F)c1 ZINC000103268080 KH Annotated Clean CCOC(=O)c1cc2cc(OC)c(O)c(Cn3ccnc3)c2nc1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000103268082 KH Annotated Clean COc1c(C(C)(C)C)cc(-c2cn(C)c(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12 ZINC000103268763 KH Annotated Anodyne C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c([C@@H](C)O)cc3n2-c2ncccn2)nc1)C(F)(F)F ZINC000103268848 KH Annotated Mild C[C@H](O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1 ZINC000103268851 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@@H]4CSCN4[C@]34C(=O)Nc3ccc(F)cc34)c2c1 ZINC000103269738 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@H]4CSCN4[C@]34C(=O)Nc3ccc(F)cc34)c2c1 ZINC000103269743 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@@H]4CSCN4[C@]34C(=O)Nc3ccc([N+](=O)[O-])cc34)c2c1 ZINC000103269758 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@H]4CSCN4[C@]34C(=O)Nc3ccc([N+](=O)[O-])cc34)c2c1 ZINC000103269759 KH Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000103269772 KH Annotated Mild N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000103269774 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@@H]4CSCN4[C@]34C(=O)Nc3ccccc34)c2c1 ZINC000103269782 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@H]4CSCN4[C@]34C(=O)Nc3ccccc34)c2c1 ZINC000103269784 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@H]4CSCN4[C@]34C(=O)N(C)c3ccccc34)c2c1 ZINC000103269786 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@@H]4CSCN4[C@]34C(=O)N(C)c3ccccc34)c2c1 ZINC000103269788 KH Annotated Mild CN1C[C@H](c2ncc[nH]2)[C@@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@@]12C(=O)Nc1ccc(Br)cc12 ZINC000103269817 KH Annotated Mild CN1C[C@H](c2ncc[nH]2)[C@@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000103269820 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)CN(C)[C@]34C(=O)Nc3ccc(Cl)cc34)c2c1 ZINC000103269835 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)CN(C)[C@]34C(=O)Nc3ccc(Br)cc34)c2c1 ZINC000103269838 KH Annotated Mild COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)CN(C)[C@]34C(=O)Nc3ccc(I)cc34)c2c1 ZINC000103269840 KH Annotated Mild COc1cc(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)N2CCCC2)cc1OC ZINC000103271822 KH Annotated Bother COc1cc(Cc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC ZINC000103271910 KH Annotated Anodyne COc1cc(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)N2CCCCC2)cc1OC ZINC000103273183 KH Annotated Bother COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)O[C@H](COC(C)(C)C)CO2 ZINC000103274039 KH Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)O[C@@H](COC(C)(C)C)CO2 ZINC000103274042 KH Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)O[C@@H](COCc1ccccc1)CO2 ZINC000103274045 KH Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)O[C@H](COCc1ccccc1)CO2 ZINC000103274048 KH Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)OC[C@@H](c1ccc3c(c1)OCO3)O2 ZINC000103274148 KH Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)OC[C@H](c1ccc3c(c1)OCO3)O2 ZINC000103274151 KH Annotated Anodyne CN1CCN([C@@H](O)COc2c(Br)c(Br)c(Br)c3c2OC(C)(C)C3)CC1 ZINC000103276213 KH Annotated Anodyne CN1CCN([C@H](O)COc2c(Br)c(Br)c(Br)c3c2OC(C)(C)C3)CC1 ZINC000103276214 KH Annotated Anodyne COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000103279317 KH Annotated Anodyne COC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000103279318 KH Annotated Anodyne COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000103279320 KH Annotated Anodyne COC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000103279322 KH Annotated Anodyne COc1ccc([C@@H]2CC3(C[C@@H](c4ccc(OC)cc4)N2C(C)=O)SC(NC(C)=O)=NN3C(C)=O)cc1 ZINC000103281920 KH Annotated Anodyne COc1ccc([C@H]2CC3(C[C@H](c4ccc(OC)cc4)N2C(C)=O)SC(NC(C)=O)=NN3C(C)=O)cc1 ZINC000103281923 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@@]34CC(=O)C[C@@H]3OC(C)(C)[C@@H]4CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000103283099 KH Annotated Anodyne CC(=O)O[C@@H]1[C@H]2[C@](C)(C(=O)C[C@H]3C(C)(C)O[C@]4(O)C(=O)CC[C@@]324)C2=CC[C@H](c3ccoc3)[C@@]2(C)[C@H]1OC(C)=O ZINC000103285119 KH Annotated Anodyne CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CCO[N+](=O)[O-])cc2)cc1 ZINC000103286782 KH Annotated Reactive CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CCO[N+](=O)[O-])cc2)cc1 ZINC000103286785 KH Annotated Reactive CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2-c2ccccc2CC(=O)NNC(=O)CCO[N+](=O)[O-])cc1 ZINC000103288364 KH Annotated Reactive CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccccc2CC(=O)NNC(=O)CCO[N+](=O)[O-])cc1 ZINC000103288365 KH Annotated Reactive C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccc(N)cc5)c(=S)o4)cn1c23 ZINC000103288562 KH Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccc(N)cc5)c(=S)o4)cn1c23 ZINC000103288565 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@](C)(C2=O)[C@@H]([C@@H](O)C(=O)OC)C1(C)C ZINC000103290474 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H]([C@@H](O)C(=O)OC)C1(C)C ZINC000103290608 KH Annotated Anodyne Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c(cc(O)c5ncccc54)c3=O)cc2)cc1 ZINC000103290672 KH Annotated Bother Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c(cc(O)c5ncccc54)c3=O)cc2)c1 ZINC000103290675 KH Annotated Bother CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3N(OC)C(=O)OC)c2=O)c(Cl)cc1Cl ZINC000103290798 KH Annotated Anodyne CCC(=O)[C@@H]1C(=O)O[C@]2(C=O)[C@@H]([C@@]3(C)C(=O)C[C@@H]4O[C@@H](C(=O)OC)[C@H]3C4(C)C)CC[C@@](C)([C@@H](OC(C)=O)c3ccoc3)[C@@H]12 ZINC000103290859 KH Annotated Mild COc1cc([C@@H]2CC(C(=NNc3ccc([N+](=O)[O-])cc3)C3=NN[C@H](c4ccc(O)c(OC)c4)C3)=NN2)ccc1O ZINC000103291047 KH Annotated Mild COc1cc([C@@H]2CC(C(=NNc3ccc([N+](=O)[O-])cc3)C3=NN[C@@H](c4ccc(O)c(OC)c4)C3)=NN2)ccc1O ZINC000103291050 KH Annotated Mild COc1cc([C@H]2CC(C(=NNc3ccc([N+](=O)[O-])cc3)C3=NN[C@@H](c4ccc(O)c(OC)c4)C3)=NN2)ccc1O ZINC000103291052 KH Annotated Mild CCOC(=O)[C@H]1C(C)(C)[C@H]([C@H](C(=O)OC)C(=O)OCC)[C@]2(C)C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@]2(C)[C@H]1CC(=O)O[C@H]2c1ccoc1 ZINC000103291791 KH Annotated Anodyne C/C=C(\C)OC(=O)[C@H]1[C@@H]2C(=O)[C@@](C)([C@@H]([C@H](O)C(=O)OC)C1(C)C)[C@H]1CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@]13O[C@@H]23 ZINC000103291882 KH Annotated Anodyne C/C=C(\C)OC(=O)[C@H]1[C@@H]2C(=O)[C@@](C)([C@@H]([C@@H](O)C(=O)OC)C1(C)C)[C@H]1CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@]13O[C@@H]23 ZINC000103291884 KH Annotated Anodyne C/C=C(\C)OC(=O)[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@]2(C)[C@H]1CC(=O)O[C@H]2c1ccoc1 ZINC000103291885 KH Annotated Anodyne CCOC(=O)[C@@H](C(=O)OC)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O ZINC000103292054 KH Annotated Anodyne CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2O)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000103292252 KH Annotated Clean C[C@@H]1CC[C@H]2[C@](C)(Br)[C@H](Nc3ccc(O)c(CN4CCNCC4)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 ZINC000103295490 KH Annotated Reactive C[C@@H]1CC[C@H]2[C@](C)(Br)[C@@H](Nc3ccc(O)c(CN4CCNCC4)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 ZINC000103295493 KH Annotated Reactive CCOC(=O)N(c1cc(-c2cc(N)c3nnc(C)n3n2)ccc1C)S(=O)(=O)c1ccccc1Cl ZINC000103297310 KH Annotated Anodyne CCOC(=O)N(c1cc(-c2cc(N)c3nnc(C)n3n2)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000103297313 KH Annotated Anodyne Cc1ccc2c(Cn3cc(CSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc(=O)oc2c1 ZINC000103297617 KH Annotated Anodyne N#Cc1cc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)ccc1NCCN1CCOCC1 ZINC000103299118 KH Annotated Mild CN(C)CCN(C)c1ccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)cc1C#N ZINC000103299173 KH Annotated Mild C/C(=N\CCCN1CCOCC1)c1c(C)nn(-c2ccc(Br)cc2Br)c1O ZINC000103521721 KH Annotated Mild CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@@]12[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524630 KH 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)CC[C@@]2(C)O)[C@@H]1O)[C@H](O)CC=C(C)C ZINC000103525709 KH Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@@H](O)C2(CCCC2)[C@@](CO)(N=C(N)N)CSSC3)O1 ZINC000103528159 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)[C@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000103528493 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2/CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000103528500 KH Annotated Reactive in-vitro biogenic CCCOc1c2c(c(CO)c3c1/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 ZINC000103528557 KH Annotated Mild in-vitro biogenic CCCOc1c2c(cc3c1/C(=C1\CCC(=O)[C@H](c4ccc5c(c4)=C[CH+]N=5)C1)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000103528572 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1 ZINC000103528634 KH Annotated Mild in-vitro biogenic COc1cc2cc(c1O)CN1C[C@@H](CC/N=C(\N)NCSSCCCCCC[C@H](O)C[C@H](OC(C)=O)CC2)CC1=O ZINC000103531747 KH Annotated Reactive in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cccc5c4C=CN[C@@H]5N)C3=C2)c1 ZINC000103532109 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](Cc2cnc[cH-]2)[C@H](O)CC(=O)[C@@](CO)(CC2=C[CH+]N=C2)Cc2ccc(O)c(OC)c2)ccc1O ZINC000103532955 KH 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)/C=C/C(=O)[C@@H]1O ZINC000103533446 KH 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)/C=C/C(=O)C1=O ZINC000103533454 KH Annotated Mild in-vitro biogenic C=Cc1c(/C=c2\[nH]/c(=C/C3=NC(=O)C(CCC(=O)O)=C3C)c(C=C)c2C)[nH]c(/C=C2\NC(=O)C(CCC(=O)O)=C2C)c1C ZINC000103534416 KH Annotated Anodyne C=Cc1c(/C=c2\[nH]/c(=C/C3=NC(=O)C(CCC(=O)O)=C3C)c(C=C)c2C)[nH]c(/C=C2/NC(=O)C(CCC(=O)O)=C2C)c1C ZINC000103534423 KH Annotated Anodyne C=Cc1c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CCC(=O)O)=C3C)c(C=C)c2C)[nH]c(/C=C2/NC(=O)C(CCC(=O)O)=C2C)c1C ZINC000103534432 KH 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](Cc4cnc5cccc[c-]45)NC(=O)[C@@]23C(=O)CC[C@H](O)C1=O ZINC000103543244 KH Annotated Mild in-vitro biogenic COOC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@@]12CCC[C@@]3([C@H]4Cc5occc5[C@H](C)[C@@H]4CC[C@H]31)[C@H](O)OC2 ZINC000103545207 KH Annotated Reactive in-vitro biogenic COOC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@]12CCC[C@]3(CO[C@@H]1O)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@H]32 ZINC000103545212 KH Annotated Reactive in-vitro biogenic COOC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@]12CCC[C@]3(COC1=O)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@H]32 ZINC000103545235 KH Annotated Reactive in-vitro biogenic NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C1=CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)C1=O ZINC000103548459 KH Annotated Mild CC(=O)O[C@@H]1[C@@H]2[C@@]34CC(=O)C[C@@H]3OC(C)(C)[C@@H]4CC(=O)[C@@]2(C)[C@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000103551282 KH Annotated Anodyne in-vitro biogenic COc1cccc2c1N(C)CC=C2NC1CCC(C(=O)NC2CCC(NC3CCN(C)CC3)CC2)CC1 ZINC000103556754 KH Annotated Anodyne C[C@H](C=O)CCCCCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@@H]1CCNC(N)=N1)Cc1c[cH-]c(=O)nc1 ZINC000103563283 KH Annotated Mild in-vitro biogenic NC1=N[C@@H](/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCCCCCCO)Cc2c[cH-]c(=O)nc2)Nc2[cH-]ccn2)CCN1 ZINC000103563433 KH Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H]1/C=C(\C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 ZINC000103567804 KH Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(OC(C)=O)CCC(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103569577 KH Annotated Mild in-vitro biogenic CC1(C)O[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@@]65[C@]5(C6CCCCC6)[C@H](O)C(=O)[C@H]1[C@@]2(COC3=O)[C@@H]45 ZINC000103572355 KH Annotated Anodyne in-vitro biogenic CC(C)CC[C@H](O)[C@]12[C@@H](O)CCC(C)(C)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000103573633 KH Annotated Mild in-vitro biogenic CCN(CC)CCN1C(=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 ZINC000103575315 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000103575322 KH Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000103575919 KH Annotated Anodyne C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103578756 KH Annotated Mild in-vitro biogenic Cc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCCN4CCC[C@@H](C)C4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1 ZINC000103696427 KH Annotated Anodyne CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000103740469 KH Annotated Mild CCOc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000103740472 KH Annotated Mild C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103740509 KH Annotated Mild C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103740511 KH Annotated Mild C=CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103740514 KH Annotated Mild C=CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000103740518 KH Annotated Mild CCCCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740536 KH Annotated Mild CCCCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740538 KH Annotated Mild CCCCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740542 KH Annotated Mild CCCCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740545 KH Annotated Mild Cc1cc(O)c(C(=O)c2c(C)c(O)c3c(c2O)[C@@H]2C[C@]3(O)[C@@]3(C)Oc4cc(C)cc(O)c4C(O)=C3C2=O)c(O)c1 ZINC000103884641 KH Annotated Anodyne COC(=O)[C@@H]1C[C@](O)([C@]2(C)CC(=O)c3c(O)cc(C)cc3O2)c2c(O)c(C)c(C(=O)c3c(O)cc(C)cc3O)c(O)c21 ZINC000103884744 KH Annotated Anodyne COC(=O)[C@@H]1C[C@@](O)([C@]2(C)CC(=O)c3c(O)cc(C)cc3O2)c2c(O)c(C)c(C(=O)c3c(O)cc(C)cc3O)c(O)c21 ZINC000103884751 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103885986 KH 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](OC(C)=O)[C@H]2[C@@](C)(C(=O)OC)C=CC(=O)[C@@]12C ZINC000103886756 KH 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](OC(C)=O)[C@@H]2[C@@](C)(C(=O)OC)C=CC(=O)[C@]21C ZINC000103886760 KH Annotated Mild COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC=C3C=C(Br)C(=O)C(Br)=C3)c2)cc1 ZINC000103916381 KH Annotated Reactive COc1cccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)c1OC ZINC000103945539 KH Annotated Anodyne COc1cccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)c1OC ZINC000103945545 KH Annotated Anodyne COc1ccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)cc1OC ZINC000103947500 KH Annotated Anodyne COc1ccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)cc1OC ZINC000103947510 KH Annotated Anodyne C/C(=C\c1nsc(N(CCCN2CCOCC2)Cc2cccnc2)n1)NC1CC(C)(C)NC(C)(C)C1 ZINC000103947962 KH Annotated Anodyne CC(C)(C)c1cc(C(O)([P@](=O)(O)CCN2CCCC2=O)[P@](=O)(O)CCN2CCCC2=O)cc(C(C)(C)C)c1O ZINC000103948989 KH Annotated Anodyne C=CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000103991249 KH Annotated Mild C=CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000103991254 KH Annotated Mild COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC ZINC000103993605 KH Annotated Mild COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC ZINC000103993608 KH Annotated Mild Cc1nn(C)c(C)c1CN(C)C(=O)C1=C(Br)C2=N[C@H](c3cccs3)C[C@H](C(F)(F)F)N2N1 ZINC000103999553 KH Annotated Anodyne Cc1nn(C)c(C)c1CN(C)C(=O)C1=C(Br)C2=N[C@@H](c3cccs3)C[C@H](C(F)(F)F)N2N1 ZINC000103999557 KH Annotated Anodyne Cc1nn(C)c(C)c1CN(C)C(=O)C1=C(Br)C2=N[C@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1 ZINC000103999561 KH Annotated Anodyne Cc1nn(C)c(C)c1CN(C)C(=O)C1=C(Br)C2=N[C@@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1 ZINC000103999566 KH Annotated Anodyne O=C1C(Br)=CC(=CNNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)C=C1Br ZINC000103999772 KH Annotated Reactive CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000104001157 KH Annotated Mild CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000104001161 KH Annotated Mild CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000104001164 KH Annotated Mild CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000104001169 KH Annotated Mild CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000104004820 KH Annotated Mild CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000104004825 KH Annotated Mild CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000104005431 KH Annotated Mild CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000104005435 KH Annotated Mild COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC ZINC000104006696 KH Annotated Mild COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC ZINC000104006701 KH Annotated Mild Cc1nn(C)cc1CN(C)C(=O)C1=C(Br)C2=N[C@H](c3cccs3)C[C@H](C(F)(F)F)N2N1 ZINC000104012949 KH Annotated Anodyne Cc1nn(C)cc1CN(C)C(=O)C1=C(Br)C2=N[C@@H](c3cccs3)C[C@H](C(F)(F)F)N2N1 ZINC000104012955 KH Annotated Anodyne Cc1nn(C)cc1CN(C)C(=O)C1=C(Br)C2=N[C@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1 ZINC000104012960 KH Annotated Anodyne Cc1nn(C)cc1CN(C)C(=O)C1=C(Br)C2=N[C@@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1 ZINC000104012966 KH Annotated Anodyne COc1cccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=CC3=N2)c1 ZINC000104013518 KH Annotated Anodyne COc1cccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=CC3=N2)c1 ZINC000104013522 KH Annotated Anodyne COc1cccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=CC3=N2)c1 ZINC000104013528 KH Annotated Anodyne COc1cccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)=CC3=N2)c1 ZINC000104013533 KH Annotated Anodyne COc1cccc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=N2)c1 ZINC000104014461 KH Annotated Anodyne COc1cccc([C@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=N2)c1 ZINC000104014465 KH Annotated Anodyne COc1cccc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=N2)c1 ZINC000104014471 KH Annotated Anodyne COc1cccc([C@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=N2)c1 ZINC000104014474 KH Annotated Anodyne O=C(CP(=O)(c1ccccc1)c1ccccc1)NN/C=C1\C=C(Br)C=C(Br)C1=O ZINC000104017090 KH Annotated Reactive CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000104119934 KH Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)C(=O)Nc1ccccc1OC ZINC000104131024 KH Annotated Anodyne O=C(Cn1cc(COc2ccc(Cl)c(Cl)c2)nn1)NS(=O)(=O)c1ccccc1OC(F)(F)F ZINC000104133538 KH Annotated Anodyne CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000104160782 KH Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N/C1CCCCC1 ZINC000104188707 KH Annotated Mild CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C ZINC000104212035 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000104212115 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000104212122 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000104212476 KH Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000104214556 KH Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000104214561 KH Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O ZINC000104214651 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O ZINC000104214658 KH Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO ZINC000104221723 KH 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](Cc2ccccc2)COC1=O ZINC000104222221 KH Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000104222264 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000104231987 KH Annotated Anodyne COc1ncc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5ccc(Cl)cn5)CC4)c2C3=O)cn1 ZINC000104261452 KH Annotated Anodyne COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 ZINC000104326342 KH Annotated Anodyne COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 ZINC000104326348 KH Annotated Anodyne COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC[C@H](O)CO)c([N+](=O)[O-])cc1OC ZINC000104326362 KH Annotated Bother COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC[C@@H](O)CO)c([N+](=O)[O-])cc1OC ZINC000104326368 KH Annotated Bother COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCOCCO)cc1OCc1ccccc1 ZINC000104326485 KH Annotated Bother CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104330466 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104330471 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104330474 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104330480 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000104330706 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000104330709 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C ZINC000104330713 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C ZINC000104330716 KH Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330834 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330838 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104330844 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104330851 KH Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104332139 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104332144 KH Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104332149 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000104332152 KH Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CSCc2ccccc2)cc1 ZINC000104332656 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000104332685 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104332689 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000104332691 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1CSCc1ccccc1 ZINC000104332694 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104332720 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104332725 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104332729 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104332734 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332802 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332807 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332811 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332816 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104333762 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104333765 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104333770 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104333775 KH Annotated Mild C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)CC(C)(C)C ZINC000104335189 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)CC(C)(C)C ZINC000104335194 KH Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)CC(C)(C)C ZINC000104335198 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)CC(C)(C)C ZINC000104335202 KH Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104335254 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104335257 KH Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104335261 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1)c1ccccc1 ZINC000104335265 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336728 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336732 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104336736 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104336741 KH Annotated Mild CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104336990 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104336994 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104336997 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104337001 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104337025 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104337029 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000104337033 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000104337037 KH Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337162 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337166 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104337170 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104337174 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104337238 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337243 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104337248 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337252 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338295 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338300 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338303 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338307 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104338630 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338635 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104338639 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338643 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104338729 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338734 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104338737 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338742 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104338893 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104338898 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104338904 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104338909 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338935 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338938 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338942 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338948 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104339882 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104339888 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104339891 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104339896 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104339947 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104339953 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104339957 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104339963 KH Annotated Mild CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104340030 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104340035 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104340040 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104340046 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104340092 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104340096 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104340103 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104340107 KH Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](C(C)C)C(=O)N2 ZINC000104340258 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C(C)C)C(=O)N2 ZINC000104340263 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](C(C)C)C(=O)N2 ZINC000104340268 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C(C)C)C(=O)N2 ZINC000104340275 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104341308 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104341313 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104341318 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104341323 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104341416 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104341420 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104341424 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104341430 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341436 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341441 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341445 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341450 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341572 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341576 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341579 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341584 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C(C)C)C(=O)N2 ZINC000104341722 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C(C)C)C(=O)N2 ZINC000104341727 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C(C)C)C(=O)N2 ZINC000104341732 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C(C)C)C(=O)N2 ZINC000104341738 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342792 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342797 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342800 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342805 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342828 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342834 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104342837 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104342844 KH Annotated Mild Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000104342950 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000104342954 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000104342959 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000104342964 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000104343152 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000104343156 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000104343162 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000104343170 KH Annotated Mild CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104343371 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104343378 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104343386 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104343391 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104343403 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000104343578 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000104343581 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000104343586 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000104343590 KH Annotated Mild Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104344747 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104344754 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104344758 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104344763 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104344848 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104344852 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104344857 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104344859 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344984 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344987 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344991 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O ZINC000104344995 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345203 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345206 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345210 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345214 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000104345217 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000104345222 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000104345227 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104345234 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104345238 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104345242 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000104345246 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345249 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345252 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345255 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345258 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104345283 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104345287 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104345290 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104345297 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104345377 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104345382 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104345384 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104345388 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000104346325 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000104346330 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104346335 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104346337 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000104346650 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000104346655 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C ZINC000104346659 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C ZINC000104346665 KH Annotated Mild CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349656 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349661 KH Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349666 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349672 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349864 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349867 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349876 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349881 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000104349983 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000104349988 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000104349993 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000104349996 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000104350170 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000104350174 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C ZINC000104350181 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C ZINC000104350185 KH Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104350431 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104350440 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000104350446 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000104350450 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104350558 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104350564 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104350572 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104350576 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350592 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350599 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350606 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350612 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104351914 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104351920 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104351923 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104351927 KH Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104352102 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104352105 KH Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104352109 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104352111 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104352531 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104352536 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104352543 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104352570 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000104352577 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000104352583 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000104352587 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104353525 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104353530 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104353534 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104353539 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104353544 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104353549 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104353556 KH Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104353644 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104353649 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104353654 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104353658 KH Annotated Mild CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000104354910 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000104354914 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000104354918 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104355048 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104355051 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104355058 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104355063 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2C)cc1 ZINC000104357037 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2C)cc1 ZINC000104357042 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2C)cc1 ZINC000104357047 KH Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357128 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357133 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357137 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104357143 KH Annotated Mild CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357169 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357173 KH Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357177 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104357181 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000104357376 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000104357382 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000104357389 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000104357394 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358611 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358617 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358622 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358628 KH Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104358759 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104358764 KH Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104358769 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104358774 KH Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104358908 KH Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104358912 KH Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104358917 KH Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104358920 KH Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359212 KH Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359218 KH Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359223 KH Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359226 KH Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359299 KH Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104359302 KH Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359307 KH Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104359311 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359449 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359453 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359459 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104359466 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104360573 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104360577 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104360582 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104360613 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104360620 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104360625 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104360630 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000104360894 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000104360898 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000104360904 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000104360910 KH Annotated Mild O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104362157 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccccc1 ZINC000104362168 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000104362171 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104362203 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104362208 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104362213 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104362217 KH Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104363364 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104363369 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104363375 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104363381 KH Annotated Mild CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2C)cc1 ZINC000104363769 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2C)cc1 ZINC000104363771 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2C)cc1 ZINC000104363777 KH Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363864 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363869 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363877 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104363883 KH Annotated Mild CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363909 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363915 KH Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363921 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104363926 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000104364093 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000104364100 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000104364104 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000104364109 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365125 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365132 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365136 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365140 KH Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104365258 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104365263 KH Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104365267 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000104365271 KH Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104365405 KH Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104365410 KH Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104365415 KH Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104365420 KH Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365698 KH Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365703 KH Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365705 KH Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365710 KH Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365786 KH Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104365793 KH Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365797 KH Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104365801 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365956 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365961 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365966 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104365971 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104367109 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104367116 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104367120 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104367125 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1 ZINC000104367263 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccccc1 ZINC000104367268 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1 ZINC000104367274 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3ccc(Cl)cc3C2=O)cc1 ZINC000104367324 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000104367448 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000104367453 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000104367456 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000104367459 KH Annotated Mild O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104368330 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000104368334 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccccc1 ZINC000104368336 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000104368338 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104368362 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104368364 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104368367 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104368370 KH Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104369555 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104369558 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104369560 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1 ZINC000104369563 KH Annotated Mild Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000104369898 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000104369901 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000104369906 KH Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104369965 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104369966 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104369968 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104369970 KH Annotated Mild CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104369980 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104369984 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104369986 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104369988 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000104370080 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000104370083 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000104370085 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000104370087 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000104370106 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000104370109 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000104370111 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000104370113 KH Annotated Mild CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104370950 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104370953 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104370956 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104370958 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2 ZINC000104371110 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2 ZINC000104371113 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2 ZINC000104371117 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2 ZINC000104371120 KH Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104371305 KH Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104371308 KH Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104371312 KH Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104371315 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104371372 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104371375 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104371379 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104371382 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104371480 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104371484 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104371488 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104371493 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000104372540 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000104372546 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000104372550 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000104372554 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1 ZINC000104372589 KH Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1 ZINC000104372593 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1 ZINC000104372596 KH Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1 ZINC000104372599 KH Annotated Mild Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104373585 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104373588 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104373591 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104373595 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374328 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374331 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374332 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374336 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374351 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374353 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104374356 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104374357 KH Annotated Mild Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104374408 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000104374412 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104374415 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000104374417 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000104374545 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000104374548 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000104374552 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000104374555 KH Annotated Mild CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104374665 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104374669 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104374672 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104374676 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000104374794 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000104374797 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000104374798 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000104374800 KH Annotated Mild Cc1ccc2c(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 ZINC000104375770 KH Annotated Anodyne Cc1ccc2c(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 ZINC000104375775 KH Annotated Anodyne Cc1ccc2c(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 ZINC000104375778 KH Annotated Anodyne Cc1ccc2c(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 ZINC000104375782 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375858 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375862 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375866 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375870 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2 ZINC000104375973 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2 ZINC000104375977 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2 ZINC000104375980 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2 ZINC000104375985 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376222 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376224 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376229 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376232 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104376234 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104376238 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104376240 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104376244 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104376248 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104376252 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104376257 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104376263 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376270 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376275 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376277 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376281 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104376310 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104376313 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104376315 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000104376317 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104376377 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104376383 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104376387 KH Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104376390 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104377327 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104377333 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104377338 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104377344 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000104377634 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000104377638 KH Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C ZINC000104377641 KH Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C ZINC000104377645 KH Annotated Mild Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104378769 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104378774 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104378777 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000104378782 KH Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104379961 KH Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104379966 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104379973 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104379978 KH Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000104379997 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000104380003 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104380008 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104380012 KH Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000104380170 KH Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000104380176 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000104380182 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000104380186 KH Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104380227 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104380232 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000104380236 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000104380240 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000104380299 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000104380303 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000104380309 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000104380313 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104380347 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104380353 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104380357 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104380363 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000104381701 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000104381706 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000104381711 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000104381716 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104383004 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104383008 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383014 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383020 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000104383063 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000104383067 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104383072 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104383077 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000104383105 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000104383109 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383112 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000104383116 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000104390131 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000104390135 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000104390139 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000104390143 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104390148 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104390151 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104390155 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104390158 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104390162 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104390165 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104390168 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104390171 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104390175 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104390180 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104390185 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104390188 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104391133 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104391136 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104391138 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104391141 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392102 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392104 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104392106 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104392109 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104392114 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104392119 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392304 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392307 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104392311 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104392315 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104392473 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104392477 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104392480 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104392484 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104392551 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104392557 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104392562 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104392566 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104392573 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104392576 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104392582 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104392587 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394842 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394844 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394848 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)CC(C)(C)O3)CC1 ZINC000104394851 KH 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](O)CC)cc21 ZINC000104395238 KH 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](O)CC)cc21 ZINC000104395241 KH 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](O)CC)cc21 ZINC000104395243 KH 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](O)CC)cc21 ZINC000104395246 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104395249 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104395251 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104395256 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104395259 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104395264 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104395268 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104395273 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104395277 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104395281 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104395284 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104395289 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104395294 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104395333 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104395335 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104395341 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104395342 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104397496 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104397501 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104397503 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000104397650 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000104397652 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000104397656 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104397854 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104397856 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104397859 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104397862 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104397866 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104397868 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104397871 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104397876 KH Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104398640 KH Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104398644 KH Annotated Mild CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104398726 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104398728 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000104398785 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000104398787 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104398790 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)CC(C)(C)O3)CC1 ZINC000104398793 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)CC(C)(C)O3)CC1 ZINC000104399321 KH Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)CC(C)(C)O3)CC1 ZINC000104399325 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104399444 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104399449 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104399452 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104399455 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104399459 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000104399463 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000104399566 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000104399568 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000104399572 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000104399574 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104399685 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104399689 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104399694 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104399699 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104399750 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104399753 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104399756 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104399760 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104399764 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104399768 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104399771 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104399774 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104399778 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104399780 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104399783 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104399788 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104400223 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104400226 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104400443 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104400447 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104400450 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104400455 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104401017 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000104401020 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000104401206 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104401215 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 ZINC000104401218 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 ZINC000104401223 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 ZINC000104401227 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000104401321 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000104401323 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000104401325 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000104401328 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104401410 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104401413 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104401416 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104401420 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104418460 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104418462 KH Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104421089 KH Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104421093 KH Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104421097 KH Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104421100 KH Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104429169 KH Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104429173 KH Annotated Mild CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104431671 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104431678 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104431817 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104431822 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104446077 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104446081 KH Annotated Anodyne C/N=C(\S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104446112 KH Annotated Mild C/N=C(\S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104446116 KH Annotated Mild CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449542 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449546 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449552 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449556 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449561 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449563 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104449568 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104449572 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104449578 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104449581 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104449587 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104449591 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104449616 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104449619 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104449624 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104449629 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449650 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449655 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449658 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449664 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449667 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449672 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104449675 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104449679 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104449683 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104449687 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104449691 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104449693 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449841 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449846 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449852 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104449859 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104449873 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104449876 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104449919 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104449923 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450453 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450456 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450460 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450463 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450465 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450469 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450472 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450476 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450479 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450484 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450487 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450489 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450579 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450584 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450588 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)CCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450593 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450602 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450606 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104450638 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104450642 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450674 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450677 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450686 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450689 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450692 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450697 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104450788 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104450792 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450810 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450814 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450818 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450821 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450831 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450834 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450837 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450840 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104450842 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104450845 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000104451375 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000104451379 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104451426 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104451430 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104451436 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104451438 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000104451448 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000104451452 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000104451465 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000104451469 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104451504 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104451508 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104451514 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104451518 KH Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104451565 KH Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104451569 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451622 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451624 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451626 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451629 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104451634 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104451638 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451686 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451690 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451695 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451698 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451841 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451842 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451846 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451849 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452412 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452414 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452416 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452420 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104452424 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104452427 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452492 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452494 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452496 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452499 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452521 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452524 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452527 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452531 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104452577 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104452582 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452625 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104452630 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452635 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104452640 KH Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104453049 KH Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104453051 KH Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104453053 KH Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104453056 KH Annotated Mild CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453175 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453180 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453185 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453189 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453213 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453217 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453221 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453225 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104453230 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104453235 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104453237 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104453240 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453302 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453306 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453313 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104453320 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453346 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453350 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453355 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104453360 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453627 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453632 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453635 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453639 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104453643 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104453646 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104453651 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104453655 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454466 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454470 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454474 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104454721 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104454724 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104454728 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104454731 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454774 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454777 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454781 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454784 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454788 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454791 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454794 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104454799 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104454802 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104454804 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104454806 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104454809 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454964 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454968 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454971 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454974 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454978 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454981 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454984 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454988 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000104454992 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000104454996 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000104454999 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000104455002 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)c1 ZINC000104455008 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)c1 ZINC000104455011 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)c1 ZINC000104455014 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)c1 ZINC000104455018 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104455853 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104455857 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455866 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455871 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455879 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455883 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455988 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455992 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455995 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000104455997 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104456132 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104456135 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104456139 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104456143 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104456247 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104456253 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104456258 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104456260 KH 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]3CCCCNC3=O)ccc1O2 ZINC000104456382 KH 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]3CCCCNC3=O)ccc1O2 ZINC000104456387 KH 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]3CCCCNC3=O)ccc1O2 ZINC000104456391 KH 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]3CCCCNC3=O)ccc1O2 ZINC000104456392 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104457122 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104457126 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104457131 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104457135 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104457258 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104457264 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104457265 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104457268 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104457302 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000104457306 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104457309 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000104457312 KH Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457794 KH Annotated Mild CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457796 KH Annotated Mild CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457931 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457934 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457936 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457939 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457943 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457946 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104457949 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104457952 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104457955 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104457958 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000104457961 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000104457964 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000104457968 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000104457970 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457982 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457984 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457987 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457990 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104458052 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104458056 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104458060 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104458064 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104458080 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000104458084 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000104458524 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000104458526 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104458558 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000104458563 KH Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000104458573 KH Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000104458577 KH Annotated Mild CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104459104 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104459107 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104459145 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000104459146 KH Annotated Anodyne C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104459167 KH Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104459172 KH Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104459179 KH Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104459183 KH Annotated Mild COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000104459202 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000104459207 KH Annotated Anodyne C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104460343 KH Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104460348 KH Annotated Mild COc1cc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000104477952 KH Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000104477957 KH Annotated Anodyne COc1cc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000104477963 KH Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000104477968 KH 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 ZINC000104480414 KH 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 ZINC000104480418 KH 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 ZINC000104480422 KH 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 ZINC000104480427 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000104483043 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104483049 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000104483055 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104483072 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104483078 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104483084 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000104483089 KH 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 ZINC000104483241 KH 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 ZINC000104483246 KH 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 ZINC000104483253 KH 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 ZINC000104483258 KH 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 ZINC000104483900 KH 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 ZINC000104483904 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104484100 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104484104 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104484110 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000104484114 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104486309 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104486315 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000104486322 KH Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104487291 KH Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104487294 KH Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104487301 KH Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1 ZINC000104487306 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104487310 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104487315 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104487320 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104487324 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104487369 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104487376 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104487381 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104487389 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 ZINC000104497460 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 ZINC000104497465 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 ZINC000104497471 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 ZINC000104497476 KH Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104500527 KH Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104500531 KH Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104500537 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104500542 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000104500572 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000104500578 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000104500583 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000104500587 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000104503817 KH Annotated Anodyne C[C@@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000104503822 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000104503828 KH Annotated Anodyne C[C@@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000104503834 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513588 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513593 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513599 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513601 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104513609 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104513616 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104513622 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104513625 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513709 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513712 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513716 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC ZINC000104513719 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104513832 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104513836 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104513842 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000104513846 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104516979 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104516984 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104516988 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000104516994 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104520693 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104520699 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104520706 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104520711 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104520789 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104520792 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104520798 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104520802 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104525137 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104525141 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104525145 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104525151 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000104527736 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000104527739 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000104527742 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000104527746 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000104527776 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000104527781 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000104527784 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000104527788 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530863 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530867 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530870 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530874 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537320 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537326 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537332 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537337 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537362 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537368 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537371 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104537375 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545633 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545640 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545645 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545652 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545659 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545667 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545674 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545680 KH 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/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545708 KH 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/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545714 KH 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/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545721 KH 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/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545727 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545759 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545763 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545770 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545778 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545787 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545795 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545801 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545806 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545813 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545822 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545830 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104545838 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549218 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549225 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549231 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000104549236 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104556589 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104556595 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104556602 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104556607 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104561158 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104561161 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104561167 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000104561173 KH Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104561427 KH Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104561433 KH Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104561438 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000104561443 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000104561474 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000104561478 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000104561483 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000104561489 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104577126 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104577130 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104577134 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC ZINC000104577138 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104577143 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104577145 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104577149 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1 ZINC000104577150 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1 ZINC000104577190 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1 ZINC000104577194 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1 ZINC000104577197 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1 ZINC000104577199 KH Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1 ZINC000104577203 KH Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1 ZINC000104577206 KH Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1 ZINC000104577210 KH Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1 ZINC000104577214 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104577258 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104577262 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104577265 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104577267 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104579955 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104579958 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104579962 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104579966 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000104581921 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000104581927 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000104585069 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000104585073 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000104585076 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000104585079 KH Annotated Anodyne CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104587515 KH Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104587520 KH Annotated Anodyne CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104587524 KH Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104587529 KH Annotated Anodyne COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1OC ZINC000104590281 KH Annotated Anodyne COc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1OC ZINC000104590285 KH Annotated Anodyne COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1OC ZINC000104590290 KH Annotated Anodyne COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc1OC ZINC000104590294 KH Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000104590305 KH Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000104590309 KH Annotated Anodyne COc1cc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000104590312 KH Annotated Anodyne COc1cc(CNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000104590314 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCC#N)OCC ZINC000104592847 KH Annotated Mild CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCC#N)OCC ZINC000104592853 KH Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000104595940 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000104595946 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000104595953 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000104595965 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000104595969 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000104595973 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000104595978 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1 ZINC000104595984 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1 ZINC000104595991 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1 ZINC000104595994 KH Annotated Anodyne COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1 ZINC000104596001 KH Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000104596007 KH Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000104596011 KH Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000104596018 KH Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000104596023 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000104596097 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104596099 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000104596103 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104596108 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104596344 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104596349 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104596355 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104596358 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104597881 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104597884 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104597888 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104597891 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 ZINC000104605761 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 ZINC000104605766 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 ZINC000104605770 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 ZINC000104605775 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607694 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607696 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607700 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607705 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104609919 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104609924 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104609928 KH Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104612798 KH Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104612801 KH Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104612809 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000104612813 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612842 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612848 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612853 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612858 KH Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000104613007 KH Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000104613012 KH Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000104613018 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000104613024 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000104613440 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000104613445 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000104613449 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OCC ZINC000104613454 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1F)OCC ZINC000104613491 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1F)OCC ZINC000104613496 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1F)OCC ZINC000104613503 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1F)OCC ZINC000104613506 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1OC)OCC ZINC000104613510 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1OC)OCC ZINC000104613517 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1OC)OCC ZINC000104613522 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1OC)OCC ZINC000104613527 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104618874 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104618879 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104618882 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104618887 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104619731 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104619738 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104619744 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1)OCC ZINC000104619748 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104619760 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104619766 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104619771 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1)OCC ZINC000104619776 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620864 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620871 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620877 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620879 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620882 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620886 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620890 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620895 KH 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)ccc3OC)C2)c1 ZINC000104620926 KH 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)ccc3OC)C2)c1 ZINC000104620932 KH 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)ccc3OC)C2)c1 ZINC000104620938 KH 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)ccc3OC)C2)c1 ZINC000104620942 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620992 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104620997 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104621001 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104621006 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104621864 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104621870 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104621875 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104621877 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000104622041 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000104622047 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000104622052 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000104622056 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623219 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623222 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623225 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623227 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623234 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623239 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623243 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623246 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623265 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623270 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623275 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623280 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623298 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623304 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623309 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623315 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623345 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623350 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623354 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104623358 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000104623439 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000104623445 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000104623450 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000104623457 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104624204 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104624208 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104624213 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000104624215 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104625633 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104625640 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104625644 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104625650 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104626077 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104626082 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104626087 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000104626092 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104626784 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104626786 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104626789 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cccc(OC)c1OC)OCC ZINC000104626792 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104626797 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104626800 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104626803 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC)OCC ZINC000104626805 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104626833 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104626837 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104626841 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000104626844 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104626861 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104626864 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104626867 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC)OCC ZINC000104626873 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104626879 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104626882 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104626887 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cc(OC)ccc1OC)OCC ZINC000104626891 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104626897 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104626900 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104626904 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1)OCC ZINC000104626907 KH Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)CNC(=O)OCc2ccccc2)ccc1OC ZINC000104628284 KH Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)CNC(=O)OCc2ccccc2)ccc1OC ZINC000104628290 KH Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)CNC(=O)OCc2ccccc2)ccc1OC ZINC000104628295 KH Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)CNC(=O)OCc2ccccc2)ccc1OC ZINC000104628300 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630340 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630344 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630348 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630351 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630376 KH Annotated Clean COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630381 KH Annotated Clean COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630387 KH Annotated Clean COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630393 KH Annotated Clean COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104632914 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104632918 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104632922 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104632926 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000104633364 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000104633368 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000104633375 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1)OCC ZINC000104633380 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104634704 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104634707 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104634713 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCCSC)c(OC)c1OC ZINC000104634718 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000104644375 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000104644381 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000104644385 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000104644390 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104646135 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104646137 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104646141 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104646145 KH Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104933239 KH Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104933243 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3CCCCNC3=O)C2)cs1 ZINC000104935503 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCCCNC3=O)C2)cs1 ZINC000104935506 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)N[C@H]3CCCCNC3=O)C2)cs1 ZINC000104935510 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)N[C@H]3CCCCNC3=O)C2)cs1 ZINC000104935517 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)OCCN)C2)cs1 ZINC000104936123 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)OCCN)C2)cs1 ZINC000104936128 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)N3CCCNCC3)C2)cs1 ZINC000104936164 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)N3CCCNCC3)C2)cs1 ZINC000104936169 KH Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000104936283 KH Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000104936288 KH Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCN(CCN)CCO)cc3)co2)cc1 ZINC000104937080 KH Annotated Anodyne NCCN(CCO)CCOC(=O)c1ccc(CNC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000104937246 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)N[C@@H]2CCCCNC2=O)C(C)C)cs1 ZINC000104938440 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)N[C@@H]2CCCCNC2=O)C(C)C)cs1 ZINC000104938444 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)N[C@H]2CCCCNC2=O)C(C)C)cs1 ZINC000104938449 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)N[C@H]2CCCCNC2=O)C(C)C)cs1 ZINC000104938454 KH Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104938547 KH Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104938550 KH Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104938555 KH Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104938560 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)N2CCCNCC2)C(C)C)cs1 ZINC000104939108 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)N2CCCNCC2)C(C)C)cs1 ZINC000104939113 KH Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104939224 KH Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104939228 KH Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104939232 KH Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104939234 KH Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CO)CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)co2)cc1 ZINC000104942466 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CO)CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)co2)cc1 ZINC000104942471 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](CO)NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000104942713 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](CO)NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000104942714 KH Annotated Mild CCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104942924 KH Annotated Mild CCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104942926 KH Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCC2CCCCC2)cs1 ZINC000104943286 KH Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCC2CCCCC2)cs1 ZINC000104943290 KH Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104943296 KH Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104943299 KH Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104943445 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104943449 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104943506 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104943509 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCCC1 ZINC000104944341 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCCC1 ZINC000104944345 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@@H]1CCCN1C ZINC000104944867 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@@H]1CCCN1C ZINC000104944871 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@H]1CCCN1C ZINC000104944874 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@H]1CCCN1C ZINC000104944876 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104945830 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104945834 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)NCc2ccccc2N)cs1 ZINC000104946401 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCC(C)(C)N(C)C)cs1 ZINC000104947038 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCCCN(C)C)cs1 ZINC000104947041 KH Annotated Anodyne CCCCOC(=O)COC(=O)CNC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104947045 KH Annotated Anodyne O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104948650 KH Annotated Anodyne O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104948654 KH Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104948657 KH Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104948662 KH Annotated Anodyne CN1CCN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 ZINC000104949223 KH Annotated Anodyne CN1CCN(CCCNC(=O)[C@H]2CCCN2C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 ZINC000104949226 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCOCCN(C)C)cs1 ZINC000104951577 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCOCCN(C)C)cs1 ZINC000104951579 KH Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)NCc2ccco2)cc1 ZINC000104958899 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)NCc2ccco2)cc1 ZINC000104958903 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000104958946 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000104958948 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)NCc2ccco2)cc1 ZINC000104959003 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)NCc2ccco2)cc1 ZINC000104959006 KH Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104959099 KH Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104959103 KH Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104959238 KH Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104959241 KH Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCC1=CCCCC1 ZINC000104959339 KH Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCC1=CCCCC1 ZINC000104959342 KH Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959365 KH Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959367 KH Annotated Bother COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC ZINC000104959452 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC ZINC000104959454 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCC3=CCCCC3)cs2)c1 ZINC000104959504 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCC3=CCCCC3)cs2)c1 ZINC000104959508 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc3cccc(OC(F)(F)F)c3)cs2)c1 ZINC000104959526 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc3cccc(OC(F)(F)F)c3)cs2)c1 ZINC000104959529 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959583 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959585 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCC1=CCCCC1 ZINC000104959619 KH Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCC1=CCCCC1 ZINC000104959623 KH Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959643 KH Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959645 KH Annotated Bother COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2coc(-c3ccc4ccccc4c3)n2)c1OC ZINC000104959687 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2coc(-c3ccc4ccccc4c3)n2)c1OC ZINC000104959690 KH Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104959795 KH Annotated Bother CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104959799 KH Annotated Bother CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000104960042 KH Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000104960047 KH Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104960197 KH Annotated Bother CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104960202 KH Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104960993 KH Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104960997 KH Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104961001 KH Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104961005 KH Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 ZINC000104961255 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 ZINC000104961257 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 ZINC000104961262 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 ZINC000104961267 KH Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961397 KH Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961402 KH Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961407 KH Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961410 KH Annotated Bother CN1CCN(CCCNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000104961602 KH Annotated Bother CN1CCN(CCCNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000104961605 KH Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961638 KH Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961643 KH Annotated Anodyne CN1CCN(CCCNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)CC1 ZINC000104961904 KH Annotated Bother CN1CCN(CCCNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)CC1 ZINC000104961907 KH Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961975 KH Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961980 KH Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104962075 KH Annotated Bother CN(C)CCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104962080 KH Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCOCCN(C)C)cs2)c1 ZINC000104962345 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCOCCN(C)C)cs2)c1 ZINC000104962349 KH Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104962503 KH Annotated Bother CN(C)CCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104962506 KH Annotated Bother O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H]1CCCCNC1=O)OCc1ccccc1 ZINC000104963911 KH Annotated Bother O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H]1CCCCNC1=O)OCc1ccccc1 ZINC000104963915 KH Annotated Bother O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@H]1CCCCNC1=O)OCc1ccccc1 ZINC000104963920 KH Annotated Bother O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@H]1CCCCNC1=O)OCc1ccccc1 ZINC000104963925 KH Annotated Bother Nc1ccccc1CNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967571 KH Annotated Bother Nc1ccccc1CNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967575 KH Annotated Bother O=C(N[C@@H](COCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104968172 KH Annotated Bother O=C(N[C@H](COCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104968174 KH Annotated Bother COCCOCCOCC(=O)N(C)CCN(C)c1nc(NCc2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1 ZINC000105110267 KH Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105110876 KH Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105110881 KH Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)COc3cccc4ccccc34)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105112087 KH Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)COc3cccc4ccccc34)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105112092 KH Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000105112244 KH Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 ZINC000105112247 KH Annotated Anodyne COc1ccc(CCCC(=O)N(C)CCN(C)c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105112354 KH Annotated Anodyne COc1ccc(CCCC(=O)N(C)CCN(C)c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105112360 KH Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000105113303 KH Annotated Bother CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000105113307 KH Annotated Bother COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105113472 KH Annotated Bother COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105113477 KH Annotated Bother COc1cc2nc(NCCCCNC(=O)CCc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105119148 KH Annotated Anodyne COc1cc2nc(NCCCCNC(=O)CCc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105119151 KH Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCOC(C)C)c2cc1OC ZINC000105119222 KH Annotated Anodyne CCN(CC)CCCNc1nc(NCCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000105119256 KH Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105119343 KH Annotated Bother COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105119348 KH Annotated Bother COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000105119428 KH Annotated Bother COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105119431 KH Annotated Bother COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105119439 KH Annotated Bother COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105119446 KH Annotated Bother COCCOCCOCC(=O)NCCCNc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1 ZINC000105119998 KH Annotated Anodyne CCN(CC)CCCNc1nc(NCCCNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105120360 KH Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105120366 KH Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000105120371 KH Annotated Anodyne COc1ccc(CCCC(=O)NCCCNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105121450 KH Annotated Anodyne COc1ccc(CCCC(=O)NCCCNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1 ZINC000105121454 KH Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCc3cccc(OC)c3OC)c2cc1OC ZINC000105121734 KH Annotated Anodyne COc1ccc(CCNc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc3cc(OC)c(OC)cc23)cc1 ZINC000105122217 KH Annotated Anodyne COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105122473 KH Annotated Bother COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105122477 KH Annotated Bother COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1 ZINC000105137056 KH Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1 ZINC000105137071 KH Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCCCc2ccccc2)c2cc(OC)c(OC)cc2n1 ZINC000105137082 KH Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 ZINC000105137102 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(OC)c4ccccc4n3)nc(NC[C@H](C)O)c2cc1OC ZINC000105137325 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(OC)c4ccccc4n3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105137330 KH Annotated Anodyne COc1ccc(OC)c(CC(=O)NCC(C)(C)CNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1 ZINC000105137458 KH Annotated Anodyne COc1ccc(OC)c(CC(=O)NCC(C)(C)CNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1 ZINC000105137462 KH Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1 ZINC000105137547 KH Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCCCN(C)c2ccccc2)c2cc(OC)c(OC)cc2n1 ZINC000105137551 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NCCc3cccc(OC)c3OC)c2cc1OC ZINC000105137662 KH Annotated Anodyne COCC(=O)NCC(C)(C)CNc1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1 ZINC000105137794 KH Annotated Anodyne COc1ccc(CCNc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc3cc(OC)c(OC)cc23)cc1 ZINC000105138050 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NCc3ccco3)c2cc1OC ZINC000105138658 KH Annotated Anodyne CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000105139101 KH Annotated Anodyne CC[C@@H](COC)Nc1nc(NCC(C)(C)CNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000105139105 KH Annotated Anodyne CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000105139111 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105139216 KH Annotated Bother COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105139221 KH Annotated Bother COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000105139320 KH Annotated Bother COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105139326 KH Annotated Bother NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000105162929 KH Annotated Bother NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000105162933 KH Annotated Bother CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000105163086 KH Annotated Bother C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C ZINC000105163092 KH Annotated Bother C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C ZINC000105163097 KH Annotated Bother CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)CC1 ZINC000105163887 KH Annotated Bother NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000105164733 KH Annotated Bother NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000105164738 KH Annotated Bother COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cc(OC)c1OC ZINC000105169665 KH Annotated Anodyne COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cc(OC)c1OC ZINC000105169671 KH Annotated Anodyne COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cc(OC)c1OC ZINC000105169685 KH Annotated Anodyne COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cc(OC)c1OC ZINC000105169690 KH Annotated Anodyne CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000105170800 KH Annotated Anodyne COc1cc(-c2nc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC ZINC000105171302 KH Annotated Anodyne C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C ZINC000105175343 KH Annotated Bother C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C ZINC000105175347 KH Annotated Bother CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000105175583 KH Annotated Bother CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000105175588 KH Annotated Bother CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000105176399 KH Annotated Bother CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000105176407 KH Annotated Bother CCOCCN(CCOCC)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000105180246 KH Annotated Anodyne CC(=O)NCCn1c(-c2cc(Br)c(O)c(Br)c2)nc2c(NCC(C)C)ncnc21 ZINC000105204393 KH Annotated Anodyne CC(=O)NCCn1c(-c2cc(Br)c(O)c(Br)c2)nc2c(NCC3CC3)ncnc21 ZINC000105209177 KH Annotated Anodyne CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](CCCCN)C(N)=O)ccc3n2Cc2ccccc2F)c1 ZINC000105221456 KH Annotated Anodyne NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2CCCN1CCOCC1 ZINC000105222620 KH Annotated Anodyne NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(Cl)c1)n2CCCN1CCOCC1 ZINC000105222642 KH Annotated Anodyne COc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2Cc2ccccc2Cl)c(OC)c1 ZINC000105222808 KH Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3cc(F)c(Cl)cc3Cl)cs2)CC1 ZINC000105225817 KH Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3cc(F)c(Cl)cc3Cl)cs2)CC1 ZINC000105225821 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1Cl)CC3)NC[C@@H]1CCCO1 ZINC000105228105 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1Cl)CC3)NC[C@H]1CCCO1 ZINC000105228108 KH Annotated Anodyne COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)cc1OC ZINC000105228215 KH Annotated Anodyne COc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000105228217 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC)c(OC)c1)CC3 ZINC000105228244 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC)c(OC)c1)CC3 ZINC000105228248 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3)NC[C@@H]1CCCO1 ZINC000105228350 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3)NC[C@H]1CCCO1 ZINC000105228355 KH Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)Cc1cccs1)CC3)NCc1ccccc1 ZINC000105228392 KH Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)COCc1ccccc1)CC3)NCc1ccccc1 ZINC000105228414 KH Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3 ZINC000105228450 KH Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3 ZINC000105228454 KH Annotated Anodyne COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)cc1 ZINC000105228516 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)Cc1cccs1)CC3)NCc1ccco1 ZINC000105228521 KH Annotated Anodyne COc1cc(OC)cc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)c1 ZINC000105228529 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COCc1ccccc1)CC3)NCc1ccco1 ZINC000105228556 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1cc(OC)cc(OC)c1)CC3 ZINC000105228585 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1cc(OC)cc(OC)c1)CC3 ZINC000105228590 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(Cl)cc1)CC3)NC[C@@H]1CCCO1 ZINC000105228694 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(Cl)cc1)CC3)NC[C@H]1CCCO1 ZINC000105228699 KH Annotated Anodyne N#Cc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccco3)nn4CC(=O)NCc3ccccc3)C2)cc1 ZINC000105228778 KH Annotated Mild N#Cc1cccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccco3)nn4CC(=O)NCc3ccccc3)C2)c1 ZINC000105228786 KH Annotated Mild CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)COc1ccc(Cl)cc1)CC3 ZINC000105228811 KH Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)COc1ccc(Cl)cc1)CC3 ZINC000105228815 KH Annotated Anodyne N#Cc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)cc1 ZINC000105228916 KH Annotated Mild N#Cc1cccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)c1 ZINC000105228924 KH Annotated Mild COc1cccc(CC(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)c1 ZINC000105229286 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1F)CC3)NC[C@@H]1CCCO1 ZINC000105229462 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1F)CC3)NC[C@H]1CCCO1 ZINC000105229467 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1c(F)cccc1F)CC3)NC[C@@H]1CCCO1 ZINC000105229475 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1c(F)cccc1F)CC3)NC[C@H]1CCCO1 ZINC000105229479 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(Cl)c1)CC3)NC[C@@H]1CCCO1 ZINC000105229484 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(Cl)c1)CC3)NC[C@H]1CCCO1 ZINC000105229488 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)CCc1ccccc1)CC3)NC[C@@H]1CCCO1 ZINC000105229526 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)CCc1ccccc1)CC3)NC[C@H]1CCCO1 ZINC000105229531 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cc(F)cc(F)c1)CC3)NC[C@@H]1CCCO1 ZINC000105229803 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cc(F)cc(F)c1)CC3)NC[C@H]1CCCO1 ZINC000105229806 KH Annotated Anodyne CCOc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 ZINC000105229825 KH Annotated Anodyne CCOc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 ZINC000105229829 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1F)CC3)NC[C@@H]1CCCO1 ZINC000105229833 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1F)CC3)NC[C@H]1CCCO1 ZINC000105229838 KH Annotated Anodyne COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)[C@@H](CO)[C@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000105365442 KH Annotated Anodyne CC1(C)C(=O)N2c3ccccc3[C@]3(C[C@@H](N4C(=O)c5ccccc5C4=O)C(=O)O3)[C@H]2N1C(=O)OCc1ccccc1 ZINC000105429883 KH Annotated Anodyne CC1(C)C(=O)N2c3ccccc3[C@]3(C[C@@H](N4C(=O)c5ccccc5C4=O)C(=O)O3)[C@@H]2N1C(=O)OCc1ccccc1 ZINC000105429887 KH Annotated Anodyne N#Cc1nn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2ncnc(O)c12 ZINC000105462182 KH Annotated Mild N#Cc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2ncnc(O)c12 ZINC000105462187 KH Annotated Mild Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000105492781 KH Annotated Mild Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000105492785 KH Annotated Mild Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000105492790 KH Annotated Mild Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000105492794 KH Annotated Mild CC(=O)O[C@@H]1[C@@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000105494534 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(=S)n(-c2ccccc2)c(=O)c2cc(Br)ccc21 ZINC000105494537 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105494544 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105494547 KH Annotated Anodyne N#Cc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)oc1N ZINC000105495533 KH Annotated Mild N#Cc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)oc1N ZINC000105495538 KH Annotated Mild CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OC)[C@H]1NC(=O)N(CCCl)N=O ZINC000105497813 KH Annotated Reactive C/C(=N/NC(=O)c1ccccc1S(N)(=O)=O)[C@H](CN1CCCCC1)[C@H](C1=C(O)[C@H]2C=CC=C[C@@H]2OC1=O)c1ccccc1 ZINC000105502771 KH Annotated Reactive CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@H](O)/C=C\C(C)C)C(=O)N(C)C1 ZINC000105520242 KH Annotated Mild CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1 ZINC000105520289 KH Annotated Mild CC(=O)O[C@H]1C(=O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](Cc4ccccc4)[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 ZINC000105558007 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CC[C@H](O)C(=O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000105565597 KH Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(OC)cc2)[C@@H]3[C@@H]1C ZINC000105567689 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000105576892 KH 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)[C@@H]1O ZINC000106757488 KH Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000106757490 KH Annotated Mild CC1(C)C/N=C\[C@@](C)(OCc2ccccc2)C(=O)NC(C)(C)C/N=C\[C@@](C)(OCc2ccccc2)C(=O)N1 ZINC000109258644 KH Annotated Anodyne CC1(C)C/N=C/[C@@](C)(OCc2ccccc2)C(=O)NC(C)(C)C/N=C\[C@@](C)(OCc2ccccc2)C(=O)N1 ZINC000109258646 KH Annotated Anodyne COc1cc2cc(c1O)Oc1ccc(cc1)/C=C/C(=O)NCCc1c[nH]c3ccc(cc13)O[C@@H](CO)[C@@H]2O ZINC000111955758 KH Annotated Anodyne Cc1nc(C)n(CCC2CCN(c3ccc(NC(=O)N4CCN(C(=O)c5cccn5C)CC4)cc3)CC2)n1 ZINC000112970047 KH Annotated Anodyne CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)c(OCCCOC)n2)C2CC2)C1 ZINC000113097054 KH Annotated Anodyne CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)C1 ZINC000113097483 KH Annotated Anodyne COC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(OC)c(F)c4)cc23)CC1 ZINC000113145339 KH Annotated Anodyne CC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 ZINC000113149875 KH Annotated Anodyne COc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cc4c3c2)cc1F ZINC000113207787 KH Annotated Anodyne COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCc4cccnc4)CC3)nc12 ZINC000113276215 KH Annotated Anodyne COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCc4ccncc4)CC3)nc12 ZINC000113277745 KH Annotated Anodyne CN(C(=O)NCc1cccc(F)c1Cl)[C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO ZINC000113319118 KH Annotated Anodyne in-vitro COCCNC(=O)[C@@H](Oc1cc2c(cc1OC)ncc1c2n(-c2ccc(C#N)cc2F)c(=O)n1C)c1ccc(F)cc1 ZINC000113412831 KH Annotated Anodyne COCCNC(=O)[C@H](Oc1cc2c(cc1OC)ncc1c2n(-c2ccc(C#N)cc2F)c(=O)n1C)c1ccc(F)cc1 ZINC000113412833 KH Annotated Anodyne COc1cc2ncc3c(c2cc1OCc1sccc1S(=O)(=O)N1CCOCC1)n(-c1ccc(C#N)cc1F)c(=O)n3C ZINC000113412882 KH Annotated Anodyne COc1cc2ncc3c(c2cc1O[C@@H](C(N)=O)c1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C ZINC000113414870 KH Annotated Anodyne COc1cc2ncc3c(c2cc1O[C@H](C(N)=O)c1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C ZINC000113414874 KH Annotated Anodyne COc1cc2ncc3c(c2cc1O[C@@H](C(N)=O)c1ccc(F)cc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C ZINC000113416193 KH Annotated Anodyne COc1cc2ncc3c(c2cc1O[C@H](C(N)=O)c1ccc(F)cc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C ZINC000113416195 KH Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1 ZINC000113476199 KH Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@@H]1CC[C@@](C)(O)CC1 ZINC000113476201 KH Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCC(O)(CC)CC1 ZINC000113476353 KH Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)C[C@@H]2O ZINC000113637965 KH Annotated Anodyne O=C1N(c2ccc(CC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@@H]2O ZINC000113638108 KH Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@@H]5CC[C@@H](OC)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113749876 KH Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@@H]5CCOC(C)(C)C5)C4)c3C2)cc1C(F)(F)F ZINC000113752169 KH Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CCOC(C)(C)C5)C4)c3C2)cc1C(F)(F)F ZINC000113752174 KH Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@@H]5CC[C@H](OC)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113754186 KH Annotated Anodyne COc1ccc(-n2c(CCN3C(=O)c4cccc(OCC(F)(F)F)c4C3=O)nc3nc(C)ccc3c2=O)cc1 ZINC000113770714 KH Annotated Anodyne C[C@@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O ZINC000113834235 KH Annotated Anodyne C[C@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O ZINC000113834237 KH Annotated Anodyne Cc1ccc(OC2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCN(C)CC5)c34)CC2)nc1 ZINC000113902310 KH Annotated Anodyne C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cnc(OC(F)F)nc3n2C2CCC2)nc1)C(F)(F)F ZINC000114155637 KH Annotated Anodyne CCc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)o1 ZINC000114179498 KH Annotated Anodyne C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(OC(F)(F)F)cc3)n[nH]c2C1(C)C ZINC000114179693 KH Annotated Anodyne CCCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)no1 ZINC000114181480 KH Annotated Anodyne C[C@H]1CN(CC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3cc(C4CC4)on3)n[nH]c2C1(C)C ZINC000114182053 KH Annotated Anodyne CCc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1 ZINC000114182265 KH Annotated Anodyne Cc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)s1 ZINC000114184261 KH Annotated Anodyne O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2ccccc2-c2nnc1o2 ZINC000114227450 KH Annotated Anodyne CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1 ZINC000114345424 KH Annotated Anodyne CN(C)C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1 ZINC000114345426 KH Annotated Anodyne CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cncc(N3CCCC3)c2)c1 ZINC000114346281 KH Annotated Anodyne CN(C)C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cncc(N3CCCC3)c2)c1 ZINC000114346283 KH Annotated Anodyne COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(O)cc3c(c2C1=O)C(=O)O[C@H](C)C3 ZINC000114699109 KH Annotated Mild O=C1NC(=O)C2(CCN(c3nc4ccccc4n([C@@H]4C[C@@H]5CC[C@H](C4)N5C4CCCCCCC4)c3=O)CC2)N1 ZINC000114709638 KH Annotated Anodyne Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@@H]3CC[C@@H](N4CCC(C(=O)N(C)C)CC4)CC3)cc12 ZINC000114710611 KH Annotated Anodyne O=C(O)CN(CCNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)CC(=O)O ZINC000114711772 KH Annotated Anodyne O=C(O)[C@@H]1CN(CCNc2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)C[C@H]1C(=O)O ZINC000114713863 KH Annotated Anodyne CN(Cc1cccc(S(C)(=O)=O)c1)C(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 ZINC000114869942 KH Annotated Anodyne CCN(CC)CCN1CCN(C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(-c4ccc(NC(C)=O)cc4)n3)n2)CC1 ZINC000114898545 KH Annotated Mild CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)/C=C\[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC ZINC000114952797 KH Annotated Anodyne O=S(=O)(CCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)N1CCNCC1 ZINC000114974996 KH Annotated Anodyne O=S(=O)(CCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)N1CCNCC1 ZINC000114974999 KH Annotated Anodyne CCOC(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 ZINC000114978252 KH Annotated Anodyne CCOC(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 ZINC000114978254 KH Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CCNCC1 ZINC000114978674 KH Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CCNCC1 ZINC000114978676 KH Annotated Anodyne CN(C)CCNS(=O)(=O)CCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114978913 KH Annotated Anodyne CN(C)CCNS(=O)(=O)CCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114978915 KH Annotated Anodyne Nc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000114979838 KH Annotated Anodyne Nc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000114979840 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CC(F)(F)C2)NCC3)cn1 ZINC000114980206 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CC(F)(F)C2)NCC3)cn1 ZINC000114980208 KH Annotated Anodyne CC(C)NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980321 KH Annotated Anodyne CC(C)NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114980323 KH Annotated Anodyne CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 ZINC000114980542 KH Annotated Anodyne CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 ZINC000114980544 KH Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@@H]1CCCNC1 ZINC000114981430 KH Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@@H]1CCCNC1 ZINC000114981432 KH Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@H]1CCCNC1 ZINC000114981434 KH Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@H]1CCCNC1 ZINC000114981436 KH 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@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000011681076 KH 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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000011681078 KH 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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000011681082 KH Annotated Anodyne Cn1cncc1CN1C[C@@H](N(Cc2ccsc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000011687584 KH Annotated Mild in-vivo Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000115178963 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000115178965 KH Annotated Anodyne COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)[C@H](O)CO4)CC2)ccc1Br ZINC000115368681 KH Annotated Anodyne COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)[C@@H](O)CO4)CC2)ccc1Br ZINC000115368683 KH Annotated Anodyne Cn1cnc2cc(-c3ccc(OC[C@@H]4CCCN4Cc4ccccc4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115624626 KH Annotated Anodyne Cn1cnc2cc(-c3ccc(OC[C@H]4CCCN4Cc4ccccc4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115624628 KH Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)O)CC4)nc3)cc(/C=N/OC)c2s1 ZINC000115740578 KH Annotated Mild CC(C)c1cc(-c2nn(COC(=O)[C@@H](N)Cc3ccccc3)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O ZINC000115807013 KH Annotated Anodyne CC(C)c1cc(-c2nn(COC(=O)[C@H](N)Cc3ccccc3)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O ZINC000115807017 KH Annotated Anodyne CN1CCN(C(=O)n2nc(-c3cnc4ccc(F)cn34)c3ccc(C(=O)N4CCCCCC4)cc32)CC1 ZINC000115950892 KH Annotated Anodyne Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)cccc1N1CCn2c(cc3ccccc32)C1=O ZINC000116053809 KH Annotated Anodyne Cn1nc(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)nn(C)c2=O)cc1C(C)(C)O ZINC000116054196 KH Annotated Anodyne Cc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc(N2CCN(CCO)CC2)n1 ZINC000116145895 KH Annotated Anodyne COc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c(OCC(=O)NCc2ccccc2)c1OC ZINC000116167276 KH Annotated Anodyne CC(C)[C@H]1CN(CC2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 ZINC000116179363 KH Annotated Anodyne Cc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc(-c4cc(C(=O)NC[C@@H](O)CO)c[nH]4)c3)c2)c1 ZINC000116238067 KH Annotated Anodyne Cc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc(-c4cc(C(=O)NC[C@H](O)CO)c[nH]4)c3)c2)c1 ZINC000116238070 KH Annotated Anodyne COC(=O)N[C@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000116344475 KH Annotated Anodyne Cc1cc(C(=O)NCC(F)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000116815534 KH Annotated Anodyne Cc1cc(C(=O)N2CCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000116815582 KH Annotated Anodyne CCc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)cc(C)n3)CC2)ccc1Cl ZINC000116820507 KH Annotated Anodyne Cc1ccn(-c2ccc(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c(Cl)c2)n1 ZINC000117107205 KH Annotated Anodyne CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccn5)ccc4Cl)sc3c2)CC1 ZINC000117109698 KH Annotated Anodyne Cc1ccn(-c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c2)n1 ZINC000117113547 KH Annotated Anodyne CNc1nnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)s1 ZINC000117334431 KH Annotated Anodyne CNc1nnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)s1 ZINC000117334434 KH Annotated Anodyne O=S(=O)(CCCN1CCOCC1)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117336697 KH Annotated Anodyne O=S(=O)(CCCN1CCOCC1)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117336700 KH Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)N(C(=N)N)CC2 ZINC000117337905 KH Annotated Anodyne CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)N(C(=N)N)CC2 ZINC000117337907 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)c1 ZINC000117346913 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)c1 ZINC000117346916 KH Annotated Anodyne CCNCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117347758 KH Annotated Anodyne CCNCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117347761 KH Annotated Anodyne CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117358962 KH Annotated Anodyne CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000117358965 KH Annotated Anodyne Nc1noc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4ccc(S(F)(F)(F)(F)F)cc4)C3=O)ccc12 ZINC000117611934 KH Annotated Reactive Nc1noc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(S(F)(F)(F)(F)F)c4)C3=O)ccc12 ZINC000117618654 KH Annotated Reactive CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nn3)nc2n1C1CCCC1 ZINC000117717549 KH Annotated Anodyne CCc1nn(Cc2cccc(OCCN3CCN(C)CC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 ZINC000117827034 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117874749 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CC[N+](C)([O-])CC5)ccn34)c12 ZINC000117877249 KH Annotated Bother Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCNCC6)ccn45)cccc32)n1 ZINC000117877264 KH Annotated Anodyne CCc1nn(Cc2nc(C)cs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117878407 KH Annotated Anodyne CCn1ccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1 ZINC000117879462 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@@H]5CCN(C)C5)ccn34)c12 ZINC000117879776 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@H]5CCN(C)C5)ccn34)c12 ZINC000117879778 KH Annotated Anodyne CCc1nn(Cc2nccs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117879950 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CN5CCN(C)CC5)ccn34)c12 ZINC000117883516 KH Annotated Anodyne CCc1nn(Cc2ccc(F)cn2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117883522 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N5CCN(C)CC5)ccn34)c12 ZINC000117884574 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CN5CCNCC5)ccn34)c12 ZINC000117885241 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC[C@@H]5CNCCO5)ccn34)c12 ZINC000117885471 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC[C@H]5CNCCO5)ccn34)c12 ZINC000117885473 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCNCC5)ccn34)c12 ZINC000117887809 KH Annotated Anodyne CCc1nn(Cc2csc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117887971 KH Annotated Anodyne Cc1nnc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)s1 ZINC000117892653 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCOCC5)ccn34)c12 ZINC000117894837 KH Annotated Anodyne CCc1nn(Cc2ccc(C)nc2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117894947 KH Annotated Anodyne Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCOCCO)ccn45)cccc32)n1 ZINC000117895624 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC[C@@H]5[C@@H](O)CCN5C)ccn34)c12 ZINC000117896646 KH Annotated Anodyne Cc1nc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)co1 ZINC000117896824 KH Annotated Anodyne Cc1nc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)ccc1O ZINC000117896858 KH Annotated Anodyne Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O ZINC000117997024 KH Annotated Anodyne CN1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5cc(F)c(F)c(F)c5)c4=O)cc23)C1 ZINC000118084535 KH Annotated Mild Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CCS(=O)(=O)c2ncc(N3CCOCC3)cc21 ZINC000118091745 KH Annotated Anodyne Cc1c(N2CCC2=O)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21 ZINC000118093009 KH Annotated Anodyne CNC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)CC1 ZINC000118098097 KH Annotated Anodyne CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCN(CCO)CC2)CC1 ZINC000118324473 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@]5(CCCNCC5)OC4=O)cn3)nc2n1C1CCCC1 ZINC000118582305 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCC[C@@H]5C4=O)cn3)nc2n1C1CCCCC1 ZINC000118584648 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCCCC1 ZINC000118584998 KH Annotated Anodyne CC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2 ZINC000118587008 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC[C@@H]5CCN[C@@H]5C4)cn3)nc2n1C1CCCC1 ZINC000118587365 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCCC5(CCNCC5)C4=O)cn3)nc2n1C1CCCC1 ZINC000118587775 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5CC4=O)cn3)nc2n1C1CCCCCC1 ZINC000118588057 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@]5(CCCNCC5)OC4=O)cn3)nc2n1C1CCCC1 ZINC000118588579 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCC[C@H]5C4=O)cn3)nc2n1C1CCCCC1 ZINC000118588692 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5)cn3)nc2n1-c1ccc(C(C)(C)C#N)cc1 ZINC000118590099 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CC[C@H](CC4=O)N5C)cn3)nc2n1C1CCCC1 ZINC000118592217 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5)cn3)nc2n1C1CCCCC1 ZINC000118593173 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CC[C@H](CC4=O)N5)cn3)nc2n1C1CCCCC1 ZINC000118594227 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](N5)C4=O)cn3)nc2n1C1CCCCCC1 ZINC000118599176 KH Annotated Anodyne CC(C)(NC(=O)N1CCCOCC1)C(=O)Nc1nc(C(F)(F)F)c(C(=O)c2ccc(F)cc2)s1 ZINC000118627946 KH Annotated Anodyne CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(S(C)(=O)=O)cc4)cc3Cl)CC2)nc1 ZINC000118659425 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCCC[C@@H]5C4=O)cn3)nc2n1C1CCCCC1 ZINC000118730557 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCCC[C@H]5C4=O)cn3)nc2n1C1CCCCC1 ZINC000118730559 KH Annotated Anodyne Cc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c(C)cc1C(N)=O ZINC000118865863 KH Annotated Anodyne in-vitro COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C(N)=O)c1 ZINC000118890364 KH Annotated Anodyne C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000118913852 KH Annotated Anodyne in-man metabolite C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 ZINC000118913853 KH Annotated Anodyne in-man metabolite C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000118913854 KH Annotated Anodyne in-man metabolite C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 ZINC000118913856 KH Annotated Anodyne in-man metabolite C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)[C@H](Cl)[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)COC(C)=O ZINC000118932951 KH Annotated Reactive C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)[C@H](Cl)[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)COC(C)=O ZINC000118932953 KH Annotated Reactive CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](CCl)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118934023 KH Annotated Reactive CC(C)[C@@](O)(CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118936945 KH Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118936946 KH Annotated Anodyne in-man endogenous CC(C)[C@@](O)(CO)CC[C@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118936947 KH Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)CC[C@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118936948 KH Annotated Anodyne in-man endogenous CC(C)[C@@](O)(CO)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937181 KH Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937182 KH Annotated Anodyne in-man endogenous CC(C)[C@@](O)(CO)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937183 KH Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937184 KH Annotated Anodyne in-man endogenous CC(C)[C@@](O)(CO)CC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937185 KH Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)CC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937186 KH Annotated Anodyne in-man endogenous CC(C)[C@@](O)(CO)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937187 KH Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937188 KH Annotated Anodyne in-man endogenous C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000119240311 KH Annotated Anodyne in-man C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000119240539 KH Annotated Anodyne in-man C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000119240691 KH Annotated Anodyne in-man C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000119240863 KH Annotated Anodyne in-man CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119255913 KH Annotated Anodyne in-man CC(C)[C@@](O)(CO)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119256047 KH Annotated Anodyne in-man CC(C)[C@](O)(CO)CC[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119256169 KH Annotated Anodyne in-man CC(C)[C@@](O)(CO)CC[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119256244 KH Annotated Anodyne in-man CC(C)[C@](O)(CO)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119274753 KH Annotated Anodyne in-man CC(C)[C@@](O)(CO)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119274851 KH Annotated Anodyne in-man CC(C)[C@](O)(CO)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119274975 KH Annotated Anodyne in-man CC(C)[C@@](O)(CO)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275109 KH Annotated Anodyne in-man CC(C)[C@](O)(CO)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275213 KH Annotated Anodyne in-man CC(C)[C@@](O)(CO)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275351 KH Annotated Anodyne in-man CC(C)[C@](O)(CO)CC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275474 KH Annotated Anodyne in-man CC(C)[C@@](O)(CO)CC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119275597 KH Annotated Anodyne 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119318363 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119318493 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119318590 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119318664 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119395230 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119395379 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119395505 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000119395694 KH Annotated Mild in-man CCOc1cc(OCC)c(F)c([C@@H](Nc2ccc(C(=N)N)c(O)c2)/C(O)=N/S(=O)(=O)c2cccc(N)c2)c1 ZINC000012338906 KH Annotated Mild Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)C[C@H]2C)c1 ZINC000012437591 KH Annotated Anodyne Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)C[C@@H]2C)c1 ZINC000012437593 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C ZINC000012477454 KH Annotated Anodyne C=C1CCN([C@@H](CC(C)C)C(=O)NCc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21 ZINC000012478927 KH Annotated Mild O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(c4c(Cl)cncc4Cl)CC3)ccc21 ZINC000012479463 KH Annotated Anodyne O=[N+]([O-])c1cc(-c2csc(N[C@H](CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl ZINC000012507235 KH Annotated Bother O=[N+]([O-])c1cc(-c2csc(N[C@@H](CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl ZINC000012507237 KH Annotated Bother CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccccc1OCC ZINC000012732166 KH Annotated Anodyne CCCCCN(C(=O)CCC(=O)OCC(=O)c1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000012986271 KH Annotated Anodyne CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO ZINC000013118551 KH Annotated Anodyne C=CCC1=C/C(=C/NNC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)C=C(OC)C1=O ZINC000013122142 KH Annotated Reactive CN1/C(=C\C=N\c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21 ZINC000013122298 KH Annotated Mild CCCN1C(=O)/C(=c2\s/c(=C3/C=Cc4ccccc4N3CC)c(=O)n2-c2ccccc2)SC1=S ZINC000013140175 KH Annotated Clean CCCN1C(=O)/C(=c2/s/c(=C3/C=Cc4ccccc4N3CC)c(=O)n2-c2ccccc2)SC1=S ZINC000013140176 KH Annotated Clean O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc(NCc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 ZINC000013152425 KH Annotated Mild C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@H]1C ZINC000013370138 KH Annotated Mild C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C ZINC000013370140 KH Annotated Mild C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@H]1C ZINC000013370142 KH Annotated Mild C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C ZINC000013370144 KH Annotated Mild COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000013374463 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000013374465 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000013374466 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000013374468 KH Annotated Anodyne in-man COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@]2(C)C[C@H](OC(C)=O)[C@@H]1C(C)(C)O ZINC000013374481 KH Annotated Anodyne in-man COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)C[C@H](OC(C)=O)[C@@H]1C(C)(C)O ZINC000013374483 KH Annotated Anodyne in-man COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@]2(C)C[C@@H](OC(C)=O)[C@@H]1C(C)(C)O ZINC000013374484 KH Annotated Anodyne in-man COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1C(C)(C)O ZINC000013374485 KH Annotated Anodyne in-man endogenous COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@@H]([C@H](O)c1ccc(O)c(O)c1)N(C)CC3)CN(C)CC2 ZINC000013375634 KH Annotated Clean in-man endogenous CCCCCc1cc2c(c(O)c1C(=O)O)-c1cc3c(c(O)c1[C@H](O)C2)C(=O)c1c(O)cc(O)cc1C3=O ZINC000013376474 KH Annotated Clean in-vitro CCCCCc1cc2c(c(O)c1C(=O)O)-c1cc3c(c(O)c1[C@@H](O)C2)C(=O)c1c(O)cc(O)cc1C3=O ZINC000013376475 KH Annotated Clean in-vitro COc1ccc2cc1Oc1ccc(cc1)[C@H]1CC(=O)NCCCN(CCCCNCCCN1)C(=O)/C=C/2 ZINC000013385265 KH Annotated Anodyne COc1c(Br)cc(Br)c(CCN2C[C@H](C)O[C@](C)(O)C2)c1Br ZINC000013407418 KH Annotated Anodyne CC(=O)OC1=C(c2ccc(OC(C)=O)cc2)C(=O)c2oc3cc(OC(C)=O)c(OC(C)=O)cc3c2C1=O ZINC000013416302 KH Annotated Mild CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000013432884 KH Annotated Mild in-vitro O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ccsc2c1 ZINC000013436103 KH Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1ccc2ccccc2c1 ZINC000013441572 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1ccc2ccccc2c1 ZINC000013441574 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3cnn(C(=O)NCC(=O)O)c3c2)cc1 ZINC000013474608 KH Annotated Anodyne CCCCc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000013478000 KH Annotated Anodyne CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCNC(=O)OC(C)(C)C)nn1 ZINC000013478020 KH Annotated Anodyne CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 ZINC000013478615 KH Annotated Anodyne CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 ZINC000013478617 KH Annotated Anodyne 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 ZINC000013478743 KH Annotated Anodyne 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 ZINC000013478745 KH Annotated Anodyne CCCCCC(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O ZINC000013478937 KH Annotated Anodyne CCCCCC(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O ZINC000013478939 KH Annotated Anodyne COc1cc2[nH]c(-c3ccc4c(c3)[C@H](N(C)C(=O)CN3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487616 KH Annotated Anodyne COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N(C)C(=O)CN3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487617 KH Annotated Anodyne Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12 ZINC000013489446 KH Annotated Anodyne Cn1cncc1[C@@H](OCc1ccc(C#N)nc1N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C#N)cc1 ZINC000013489622 KH Annotated Mild Cn1cncc1[C@H](OCc1ccc(C#N)nc1N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C#N)cc1 ZINC000013489623 KH Annotated Mild CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000013489667 KH Annotated Anodyne CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(=O)c1ccccc1 ZINC000013489673 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)ccc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1 ZINC000013489944 KH Annotated Anodyne CN(CCCc1ccc(C(F)(F)F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 ZINC000013492567 KH Annotated Anodyne O=C1CN(S(=O)(=O)c2cc3ccc(Br)cc3s2)CCN1Cc1cc2cnccc2[nH]1 ZINC000013493287 KH Annotated Anodyne O=C1C[C@@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(CO)c2)N1Cc1cccnc1 ZINC000013521569 KH Annotated Bother C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCCC4)c2C3=O)CCCC1 ZINC000013556236 KH Annotated Clean C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCC4)cccc2C3=O)CCCC1 ZINC000013556244 KH Annotated Clean CN(C)CCc1c(C(=O)NCc2ccccc2Cl)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 ZINC000013557182 KH Annotated Anodyne CN(C)CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 ZINC000013557183 KH Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)NC4(CCCC4)C3=O)cc12 ZINC000013557213 KH Annotated Anodyne CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)SC)C(C)(C)c1ccccc1 ZINC000013583072 KH Annotated Anodyne COCCOc1nc(N(C)Cc2ccccc2)c2nc(OCCOC)nc(N(C)Cc3ccccc3)c2n1 ZINC000013583397 KH Annotated Anodyne O=C(Nc1ccc(COc2ccnc3ccccc23)cc1)[C@H]1CCN(C(=O)c2ccco2)C[C@@H]1C(=O)NO ZINC000013587716 KH Annotated Anodyne O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCCCCC4)s3)n[nH]c1-2)NN1CCOCC1 ZINC000013588767 KH Annotated Anodyne O=C(O)c1ccccc1O/N=C/c1cc(I)c(O)c(I)c1 ZINC000013610932 KH Annotated Mild O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 ZINC000013634622 KH Annotated Anodyne O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 ZINC000013634721 KH Annotated Anodyne O=C(c1ccc(CO)c(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2cc[n+]([O-])cc2)CC1 ZINC000013643440 KH Annotated Anodyne C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1 ZINC000013643813 KH Annotated Bother C[C@@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1 ZINC000013643824 KH Annotated Bother CC(=O)Oc1ccc2c3ccc(OC(C)=O)c4c(=O)cc(OC(C)=O)c(c5c(OC(C)=O)cc(=O)c1c25)c43 ZINC000013650840 KH Annotated Bother Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000013651277 KH Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000013651278 KH Annotated Anodyne Cc1c(Sc2ccccc2)n(COCCN(C(=O)c2ccccc2)C(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000013652192 KH Annotated Anodyne CN1CCN(C(=O)C2=C[C@@H](c3ccc(Br)cc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 ZINC000013656870 KH Annotated Anodyne COc1cc([C@@H](CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC ZINC000013661224 KH Annotated Anodyne COc1cc([C@H](CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC ZINC000013661226 KH Annotated Anodyne O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1 ZINC000013673227 KH Annotated Anodyne COCCN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1 ZINC000013676358 KH Annotated Mild CC(C)(C)N1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676396 KH Annotated Mild C[N+](C)(CCCCCC[N+]1(CC#CCN2CCCC2=O)CCCC1)CCCN1C(=O)c2ccccc2C1=O ZINC000013679127 KH Annotated Mild CN(CCc1ccccc1OCCO)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000013687661 KH Annotated Anodyne CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000013726496 KH Annotated Bother CC(=O)Oc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N\c3ccccc3)c(OC(C)=O)c12 ZINC000013731274 KH Annotated Clean N=C(N)NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F ZINC000013740064 KH Annotated Anodyne COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1nc3ccccn3c(=O)c1Cc1ccccc1)C2=O ZINC000013744359 KH Annotated Anodyne CC(C)(C)N(CCO)C(=O)c1ccccc1C[C@@H](O)CSc1ccccc1C(=O)N(CCO)C(C)(C)C ZINC000013756963 KH Annotated Anodyne CC(C)(C)N(CCO)C(=O)c1ccccc1C[C@H](O)CSc1ccccc1C(=O)N(CCO)C(C)(C)C ZINC000013756965 KH Annotated Anodyne CC(C)(C)N(CCO)C(=O)c1ccccc1CC[C@@H](O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C ZINC000013756967 KH Annotated Anodyne CC(C)(C)N(CCO)C(=O)c1ccccc1CC[C@H](O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C ZINC000013756968 KH Annotated Anodyne CSc1ccc2c(cc1=O)[C@@H](NC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CCc1cc(O)c(O)c(O)c1-2 ZINC000013779619 KH Annotated Clean CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCCC3)cc2F)CC1 ZINC000013779893 KH Annotated Anodyne CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCCC3)cc2F)CC1 ZINC000013779894 KH Annotated Anodyne CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1 ZINC000013779895 KH Annotated Anodyne CC1(C)CC(=O)C=C(N2CC[C@H](Oc3ccc([C@@H](Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)C2)C1 ZINC000013782219 KH Annotated Mild COC(=O)c1c(C(=O)N2CCOCC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 ZINC000013796701 KH Annotated Anodyne CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2N(S(=O)(=O)C(F)(F)F)[C@H]1C(=O)OCC ZINC000013813335 KH Annotated Anodyne CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OCC ZINC000013813339 KH Annotated Anodyne COc1ccc(C[C@@H]2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 ZINC000013813400 KH Annotated Anodyne COc1ccc(C[C@H]2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 ZINC000013813403 KH Annotated Anodyne COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O/C(O)=N/S(=O)(=O)c2ccc(F)cc2)c1 ZINC000013815148 KH Annotated Mild CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 ZINC000013815486 KH Annotated Mild CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 ZINC000013815490 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(CO)cc1 ZINC000013816676 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(CO)cc1 ZINC000013816680 KH Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C ZINC000013816696 KH Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C ZINC000013816700 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1cccc(C#N)c1 ZINC000013816738 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1cccc(C#N)c1 ZINC000013816742 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCOC(C)C ZINC000013816795 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCOC(C)C ZINC000013816798 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCc1ccccn1 ZINC000013816857 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCc1ccccn1 ZINC000013816860 KH Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1 ZINC000013816870 KH Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1 ZINC000013816874 KH Annotated Mild CCN(CC)CCCN1C=C2C(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC ZINC000013817295 KH Annotated Mild CCN(CC)CCCN1C=C2C(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC ZINC000013817299 KH Annotated Mild C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc2c(c1)OCCN2C)CC3 ZINC000013817444 KH Annotated Anodyne COCCOCCN(CCOC)[C@@H](Cc1ccc(F)cc1)c1cc2cc(S(N)(=O)=O)sc2s1 ZINC000013822178 KH Annotated Anodyne COCCOCCN(CCOC)[C@H](Cc1ccc(F)cc1)c1cc2cc(S(N)(=O)=O)sc2s1 ZINC000013822180 KH Annotated Anodyne CCN(CC)C(=O)COC(=O)CN(C(=O)OC)C(=O)c1c(F)ccc2c(C(F)(F)F)c(OC)ccc12 ZINC000013823627 KH Annotated Anodyne C[C@H](NCCc1cc(Br)c(NCC(=O)O)c(Br)c1)[C@H](O)c1ccc(O)cc1 ZINC000013862641 KH Annotated Anodyne COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCCCC1 ZINC000013863105 KH Annotated Anodyne Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 ZINC000013864611 KH Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1 ZINC000013878922 KH Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1 ZINC000013878923 KH Annotated Bother CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@H](CC(=O)O)N2 ZINC000013907692 KH Annotated Anodyne CN1Cc2cc(C(=O)N(CCc3ccccc3)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O ZINC000013907693 KH Annotated Anodyne COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@@H]3c2ccccc2)CCC4)cc1 ZINC000013910645 KH Annotated Anodyne N=C(NCc1cccc(CNC(=O)[C@@H](Cc2ccccc2)c2ccccc2)c1)NC(=O)NC[C@H]1CCCO1 ZINC000013913033 KH Annotated Anodyne in-vivo O=C1O/C(=C\Cn2cc(C(F)(F)F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000013913725 KH Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)[C@H]5CC(C)=C(C)C(=O)O5)=C[C@H](OC(C)=O)[C@@]4(O)[C@@H]3C[C@H]3O[C@]32C1 ZINC000135608965 KH Annotated Anodyne C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000135651853 KH 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](O)COC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000135665786 KH Annotated Anodyne CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000135675185 KH Annotated Mild CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)/C=C/c1ccccc1 ZINC000135714372 KH Annotated Anodyne CO[C@@H]1[C@@H](OC(=O)c2ccc3c(c2)OCO3)[C@@H]2[C@@]3(C)C(=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C ZINC000135752553 KH Annotated Anodyne COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCC/C=C/COc3c(O)cccc3C(=O)N2)cc1 ZINC000135907240 KH Annotated Anodyne C[C@@H](SCCO)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]2SCCO ZINC000136099884 KH Annotated Clean C=C1CCC[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 ZINC000136257167 KH Annotated Mild CC[C@H](C)[C@H](OC(C)=O)[C@@H](C)C1=CC(=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)[C@]1(O)CC(C)=O ZINC000136400185 KH Annotated Mild CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H](Cc2cncn2C)NC(=O)c2csc1n2 ZINC000136429528 KH Annotated Anodyne C/C=C(\C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)N(C)C)[C@@H]3C[C@@H]3O[C@@]32[C@H]1OC(C)=O ZINC000136451996 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)/C1=C(\C)[C@@H]1CC(C)=C(C)C(=O)O1 ZINC000136464546 KH Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)/C1=C(\C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000136464593 KH Annotated Mild CC(=O)O[C@@H]1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@H]1[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(C)C(=O)C=CC[C@]12O[C@@H]2[C@@H]3OC(C)=O ZINC000136479832 KH Annotated Mild CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000136481705 KH Annotated Mild COC(=O)C[C@H]1[C@@](C)([C@@H](OC(C)=O)C(C)=O)C[C@]2(O)OC3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@]12C ZINC000136546727 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)OCO5)cc1 ZINC000136579487 KH Annotated Anodyne C=Cc1c(/C=C2\NC(=O)C(CCC(=O)O)=C2C)[nH]c(/C=c2\[nH]/c(=C/C3=NC(=O)C(CCC(=O)O)=C3C)c(C)c2C=C)c1C ZINC000136590291 KH Annotated Anodyne 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/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000136630301 KH 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](CO)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000136630345 KH 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](O)[C@@H]2OC(C)=O)C1(C)C ZINC000136642689 KH Annotated Mild in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000136654175 KH Annotated Mild C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000136678749 KH Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000136678783 KH Annotated Mild in-vitro biogenic CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)[C@@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000136772030 KH Annotated Anodyne CCc1ccccc1NC(=O)/C(CC(=O)c1c(C)n(O)c2ccccc2[n+]1=O)=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000136794389 KH Annotated Mild Cc1c(C(=O)C/C(=N/NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)[n+](=O)c2ccccc2n1O ZINC000136794517 KH Annotated Reactive Cc1ccc(S(=O)(=O)N/N=C(/CC(=O)c2c(C)n(O)c3ccccc3[n+]2=O)C(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000136794791 KH Annotated Mild 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](OC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000136802633 KH Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1 ZINC000136822676 KH 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](O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000136825167 KH Annotated Anodyne COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4nc5c(cc4Cl)SCC(=O)N5)[C@@H](F)C3)c2c1 ZINC000136864413 KH Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000136873791 KH Annotated Anodyne C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(=O)c1ccccc1)C(=O)[C@@H]3OC(=O)c1ccccc1 ZINC000136880330 KH 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)CCNC2=O)cc1 ZINC000136903490 KH Annotated Anodyne CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000136994769 KH Annotated Mild Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@@H]2C)cc1 ZINC000137006825 KH Annotated Anodyne CCC[C@]1(O)Cc2cc3ccc4c(O)c5c(cc4c3c(O)c2C(=O)O1)[C@@](C)(O)c1cc(O)cc(O)c1C5=O ZINC000137011280 KH Annotated Bother CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OC)C(=O)N/C=C\c1ccc(O)c(Cl)c1 ZINC000137022957 KH Annotated Mild 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)CC(C)C)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000137036209 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@@H]1/C=C(\C)CC[C@H]2O[C@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 ZINC000137037223 KH 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[C@@H]2OC(=O)C[C@@H]2[C@]3(C(=O)/C=C/c2ccccc2)C1=O ZINC000137037886 KH Annotated Mild CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CC[C@H]3O[C@@]3(C)[C@]2(C)[C@@H](OC(=O)c2ccccc2)C[C@]1(C)O ZINC000137050563 KH 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\CO[C@@H]4[C@H](O)C(CO)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000137114559 KH Annotated Anodyne CCC[C@@H](CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@]2(C)CSC(=N2)[C@H](C)NC(=O)C1(C)C)OC ZINC000137119317 KH Annotated Anodyne Cc1c(C(=O)C/C(=N/NC(=O)c2ccccc2O)C(=O)Nc2ccccc2C(C)C)[n+](=O)c2ccccc2n1O ZINC000137221297 KH 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[C@@H]2OC(=O)C[C@@H]2[C@]3(C(=O)/C=C/c2ccccc2)C1=O ZINC000137246967 KH 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(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000137293112 KH 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(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000137293172 KH 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(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000137293228 KH Annotated Mild C=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2C(=O)C[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)C(=O)[C@H](O)C[C@@]23C)[C@H](O)O1 ZINC000137335942 KH Annotated Mild C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C ZINC000137370522 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC)C2(C)C ZINC000137370598 KH Annotated Anodyne COc1cc2c(=O)c3c(c(=O)c2c2oc4c(=O)c5c(O)c6c(c(O)c5c(=O)c4c12)[C@@H](C)O[C@@H](C)C6)[C@@H](C)O[C@@H](C)C3 ZINC000137390233 KH Annotated Bother COC(=O)c1c2c(c3ccccc3c1O)O[C@]1(C(C)(C)O)[C@H](C(C)(C)O)C=C3C(=O)c4ccccc4C(=O)[C@]3(C(=O)OC)[C@H]21 ZINC000137409572 KH Annotated Mild C#C[C@@H](Br)[C@H]1C[C@@H](O)[C@@H]([C@@H](Br)[C@@H]2O[C@H](CC)[C@@H](Br)C[C@H]2Br)O1 ZINC000137409696 KH Annotated Reactive COc1cc2cc(c1)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 ZINC000137415252 KH Annotated Anodyne CC(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)c(I)c2)C(=O)O1 ZINC000137463334 KH Annotated Anodyne CC/C=C/C=C/CC[C@@]1(C)C[C@@H](O)[C@@H](C)CC[C@@H]2C[C@H](O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]3OC)C[C@](O)(CC(=O)O1)O2 ZINC000137467616 KH Annotated Anodyne COc1ccc2cc1Oc1ccc(cc1)/C=C\C(=O)N1CCCCN(C(C)=O)CCCN[C@H]2CC(=O)NCCC1 ZINC000137537461 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@H]3O[C@@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C[C@@H]1O ZINC000137552766 KH Annotated Anodyne COc1cc([C@@H]2c3cc(OC(C)=O)c(OC)cc3C[C@H](COC(C)=O)[C@H]2COC(C)=O)ccc1OC(C)=O ZINC000137560620 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(C)=O)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000137573500 KH Annotated Anodyne C=C1[C@@H]2C[C@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4[C@H](O)C[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1 ZINC000137593394 KH Annotated Mild Oc1ccc([C@H]2Oc3cc(O)cc4c3[C@H]3[C@@H]5c6c(cc(O)cc6O[C@@]23O)O[C@H](c2ccc(O)cc2)[C@]5(O)O4)cc1 ZINC000137677188 KH 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]2O[C@H](C)[C@H]4OC[C@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000137714867 KH Annotated Mild CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC[C@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000137714967 KH Annotated Mild C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000137740194 KH Annotated Anodyne COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC ZINC000137836337 KH Annotated Mild CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)/C=C/c1ccccc1 ZINC000137837912 KH Annotated Anodyne COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 ZINC000137849348 KH Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1[C@H](O)[C@H](OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]4CCC[C@@]4(C)C3)C(=O)[C@]12C ZINC000137872864 KH Annotated Mild CC(=O)O[C@@H]1CC[C@@H](C=O)[C@@]2(C)[C@H]1[C@@](C)([C@@H]1C[C@H]3CCO[C@H]3O1)[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@H]2O ZINC000137885675 KH Annotated Mild 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@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000137892619 KH Annotated Mild CC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)c(OC(C)=O)c1Cl ZINC000137908428 KH Annotated Anodyne CO[C@H]1CC[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(=O)c5ccc6c(c5)OCO6)[C@H]([C@@]2(C)C1=O)[C@]43C ZINC000138002793 KH Annotated Anodyne CC(=O)OC[C@H](Br)[C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@@H]1[C@@]3(COC(C)=O)C[C@H]3[C@H](OC(C)=O)C[C@@]21C ZINC000138016910 KH Annotated Reactive CC[C@H](C)/C(O)=C1\SC(CCO[P@@](=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N ZINC000138025433 KH Annotated Anodyne in-vitro 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)=CC(=O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000138113165 KH Annotated Mild 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)=CC(=O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000138113273 KH Annotated Mild COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000138131981 KH Annotated Anodyne CCOC(=O)C1=C(CN2CCOCC2)NC(c2c(F)cc(F)cc2N2CCOCC2)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138173557 KH Annotated Anodyne CCOC(=O)C1=C(CN2CCOCC2)NC(c2c(F)cc(F)cc2N2CCOCC2)=N[C@H]1c1ccc(F)cc1Cl ZINC000138173657 KH Annotated Anodyne COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138192964 KH Annotated Anodyne COc1ccc(CC2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138220175 KH Annotated Anodyne COc1ccc(CC2CCN(C(C)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138250030 KH Annotated Anodyne C=CC(C)(C)[C@@]12C[C@@]3(OC)C(=O)N/C(=C/c4cn(C(C)(C)CC(C)=O)cn4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000138250571 KH Annotated Mild COCCOCCOCCOC(=O)OCn1ccc(=N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1 ZINC000138325881 KH Annotated Mild CCC(=O)[C@@H](C)[C@@H]1O[C@@]2(O[C@@](O)([C@H](C)c3oc(CC)c(C)c(=O)c3C)[C@H](C)[C@H](O)[C@@H]2C)[C@@H](C)C(=O)[C@H]1C ZINC000138327970 KH 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(C)=O)[C@H]21 ZINC000138346952 KH Annotated Mild 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](NC(C)=O)[C@H]3O)c21 ZINC000138380836 KH Annotated Bother CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000138481077 KH 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](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000138533116 KH Annotated Mild CC(=O)O[C@@H]1C=CC(=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@]132 ZINC000138533628 KH Annotated Mild C=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2C(=O)C[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 ZINC000138712840 KH Annotated Mild C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O ZINC000138882803 KH Annotated Mild C=C([C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(C)=O)[C@@H]1OC(=O)/C(C)=C\C)[C@@H](C[C@@H](O)C(C)(C)OC)OC(=O)/C(C)=C\C ZINC000139046877 KH 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]2C=C(CO)[C@@H](O)[C@H]3OC/C(=C\C=C\[C@H](C)C1)[C@@]23O ZINC000139091550 KH Annotated Anodyne CCN(CCCCO)CC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 ZINC000139141659 KH Annotated Anodyne COc1cc2c(c3oc4c(c13)C(=O)c1c(O)c3c(c(O)c1C4=O)C[C@H](C)O[C@@H]3C)C(=O)[C@@]1(O)[C@H](C[C@H](C)O[C@@H]1C)C2=O ZINC000139151927 KH Annotated Clean COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCC3)nc2N)cc1I ZINC000139187577 KH Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3CCCC3)nc2N)cc1I ZINC000139187819 KH Annotated Anodyne CCC(CC)[C@@H]1[C@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267527 KH Annotated Anodyne CCC(CC)[C@H]1[C@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267599 KH Annotated Anodyne CCC(CC)[C@@H]1[C@@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267677 KH Annotated Anodyne CCC(CC)[C@H]1[C@@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267774 KH Annotated Anodyne CC(C)C[C@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)O ZINC000139275900 KH Annotated Anodyne C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C)C3=CC[C@@H]([C@@H]4CO[C@](O)(C(C)(C)O)[C@H](OC(C)=O)C4)[C@]3(C)CC[C@@H]2[C@@]1(C)[C@@H](O)CC(=O)OC ZINC000139340009 KH Annotated Mild 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@]4(O)C(=O)CC[C@]34[C@@H]12 ZINC000139361603 KH Annotated Anodyne CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCCNCCO)s1 ZINC000139443566 KH Annotated Anodyne COc1cc(C(=O)[C@H](CO)c2cc([C@H]3Oc4c(OC)cc(/C=C\C=O)cc4[C@@H]3CO)cc(OC)c2O)ccc1O ZINC000139516377 KH Annotated Reactive CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21 ZINC000139536038 KH Annotated Anodyne CN1CCN(c2ncc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1 ZINC000139536476 KH Annotated Anodyne CN(C)c1ccc2c(c1)CCN(c1cc(F)cc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O ZINC000139644007 KH 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](O)COC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000139714530 KH Annotated Mild O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCOCc1ccc2c3cccc4cccc(c5cccc1c52)c43 ZINC000139740650 KH Annotated Mild COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3C[C@H](C)O[C@H](C)C3)nc2N)cc1I ZINC000139751465 KH Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3C[C@H](C)O[C@@H](C)C3)nc2N)cc1I ZINC000139751580 KH Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3C[C@@H](C)O[C@H](C)C3)nc2N)cc1I ZINC000139751672 KH Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNCC3CC3)nc2N)cc1I ZINC000139800813 KH Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC(C)(C)C)nc2N)cc1I ZINC000139800949 KH 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/C=C/CCCCCCCCCC ZINC000014113197 KH Annotated Mild Nc1ncnc2nc(-c3ccc(N4CCC(O)([C@H]5CCOC5=O)CC4)nc3)cc(-c3cccc(Br)c3)c12 ZINC000014175611 KH Annotated Anodyne COc1c(O)c2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(cc2c(c1O)C(=O)O[C@H](C)C2)C4=O)C(=O)O[C@@H](C)C3 ZINC000014175804 KH Annotated Clean COc1ccc2nc(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1 ZINC000014211124 KH Annotated Anodyne COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1 ZINC000014211126 KH Annotated Anodyne in-vitro COC(=O)c1cc(NC(=O)c2cc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)cn2C)cn1C ZINC000014211274 KH Annotated Anodyne OC[C@H](O)[C@@H](O)[C@H](O)COC/C=C/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 ZINC000014242995 KH Annotated Mild COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)CC(C)(C)C)C2)cc(OC)c1OC ZINC000014243291 KH Annotated Anodyne CCC(CC)NC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243292 KH Annotated Anodyne CCC[C@H](C)NC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243294 KH Annotated Anodyne CCC[C@@H](C)NC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243295 KH Annotated Anodyne CCC[C@H](C)NC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243296 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@@H](C)C(C)(C)C)C2)cc(OC)c1OC ZINC000014243297 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@@H](C)C(C)(C)C)C2)cc(OC)c1OC ZINC000014243298 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@H](C)C(C)(C)C)C2)cc(OC)c1OC ZINC000014243299 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@@H](C)CC(C)C)C2)cc(OC)c1OC ZINC000014243301 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@@H](C)CC(C)C)C2)cc(OC)c1OC ZINC000014243302 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@H](C)CC(C)C)C2)cc(OC)c1OC ZINC000014243303 KH Annotated Anodyne CC(/C=C/C=C(\C)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@](C)(O)[C@](C)(C(=O)CCO)[C@H]21)=C\C=C\C(=O)O ZINC000014262121 KH Annotated Anodyne CC(=O)N[C@H](C[S@@](=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000014285462 KH Annotated Anodyne COc1c2c(c(O)c3c1[C@@H](OC(C)=O)Cc1cc4c(c(O)c1-3)C(=O)O[C@@H](C)C4)C(=O)c1cccc(O)c1C2=O ZINC000014285494 KH Annotated Clean COC(=O)c1[nH]c2c(O)cc3c(c2c1C(=O)OC)[C@@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000014286049 KH Annotated Reactive COC(=O)c1[nH]c2c(O)cc3c(c2c1C(=O)OC)[C@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000014286051 KH Annotated Reactive COc1c2c(cc3cc(C)[nH]c(=O)c13)CC[C@@H]1C(=O)c3c(c(C)c4cc(O)c(Cl)c(O)c4c3O)C(=O)[C@]21O ZINC000014300151 KH Annotated Clean COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2COC(=O)/C=C/c2ccc(O)cc2)ccc1O ZINC000014435273 KH Annotated Anodyne Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl ZINC000140233955 KH Annotated Anodyne C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(=O)CCC)[C@@H]24)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000140261126 KH Annotated Mild CCc1oc([C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]2[C@@H](C)C(=O)[C@H](C)[C@@](O)(CC)[C@@H]2C)c(C)c(=O)c1C ZINC000140341734 KH Annotated Anodyne CC1=CC(=O)[C@H]2[C@@H](C)C(=O)[C@H]3[C@@](C)(C(=O)[C@@]45OC(=O)C[C@]3(C)[C@]4(C)CC[C@]34C[C@@H](C)C[C@H](CN35)O4)[C@@H]2C1 ZINC000140352297 KH Annotated Mild C#C[C@H](Br)[C@H]1C[C@@H](OC(C)=O)[C@@H](C[C@@H]2O[C@H]([C@H](Br)CC)C[C@@H]2Br)O1 ZINC000140468609 KH Annotated Reactive CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1SC ZINC000140482743 KH Annotated Mild COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OC[C@H](OC(=O)[C@@H](N)C(C)C)C1CC1 ZINC000140495252 KH Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OC[C@@H](OC(=O)[C@@H](N)C(C)C)C1CC1 ZINC000140495419 KH Annotated Anodyne O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@@H](c1ccc(O)cc1)CC4 ZINC000140513032 KH Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(Cl)c2OC(C)=O)c(OC(C)=O)c1 ZINC000140515396 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N2CCC2)CC3)cn1 ZINC000140526172 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N2CCC2)CC3)cn1 ZINC000140526328 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N2CCC2)CC3)cn1 ZINC000140526489 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N2CCC2)CC3)cn1 ZINC000140526650 KH 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(CO)C[C@H]3[C@H](OC(C)=O)C[C@@]21C ZINC000140531749 KH Annotated Reactive COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1 ZINC000140534072 KH Annotated Anodyne CC1=Cc2cc(O)cc(O)c2C(=O)[C@@]12C(=O)c1c3c4c(c(O)cc(C)c4oc1=O)C(=O)c1c(O)cc(O)c2c1-3 ZINC000140547736 KH Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](N)C(C)C)C1 ZINC000140581928 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2c(N)nc(N3CCN4CCC[C@@H]4C3)nc12 ZINC000140593035 KH 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)O)[nH]3 ZINC000140601204 KH Annotated Bother COc1cc2c(c3oc4c(c13)C(=O)c1c(O)c3c(c(O)c1C4=O)C[C@H](C)O[C@@H]3C)C(=O)[C@]1(O)[C@@H](C)O[C@@H](C)C[C@H]1C2=O ZINC000140638551 KH 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](O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000140922137 KH Annotated Anodyne Cc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 ZINC000141015648 KH Annotated Anodyne CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2cc(F)c(F)cc2F)CC1 ZINC000141112347 KH Annotated Anodyne CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)[C@](O)(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]2C1 ZINC000141131314 KH Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@]2(C)[C@H](C(=O)O)C[C@H]3O[C@]132 ZINC000141514499 KH Annotated Mild CC1CCN(S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c(=NO)c3c2)CC1 ZINC000141572073 KH Annotated Anodyne N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@H](N3CCN(C5CC5)CC3)CC4)c2)cc1 ZINC000141662397 KH Annotated Anodyne N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCN(C5CC5)CC3)CC4)c2)cc1 ZINC000141662582 KH Annotated Anodyne COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1 ZINC000141663184 KH Annotated Anodyne COCCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1 ZINC000141663391 KH Annotated Anodyne CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1 ZINC000141714983 KH Annotated Anodyne COC(=O)C[C@@H]1[C@@H](C)C(=O)C([C@@H](OC(=O)C(C)C)[C@@]2(O)CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C2=O)=CC1(C)C ZINC000141784873 KH Annotated Mild CCC(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)CC[C@]2(C)C(=CC(=O)O[C@H]2c2ccoc2)C1=O ZINC000141795067 KH Annotated Mild C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](C(C)C)C(=O)Nc4ccccc4C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 ZINC000141804873 KH Annotated Mild CCC(=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 ZINC000141912729 KH Annotated Mild O=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)cc1F ZINC000142214592 KH Annotated Anodyne CN1C/C=C\CCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O ZINC000142347286 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)cc2Cl)[C@H](N)CC3)cn1 ZINC000142405604 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)cc2Cl)[C@@H](N)CC3)cn1 ZINC000142405800 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)cc2Cl)[C@H](N)CC3)cn1 ZINC000142405997 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)cc2Cl)[C@@H](N)CC3)cn1 ZINC000142406197 KH Annotated Anodyne CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000142571199 KH Annotated Anodyne CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCCC1)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000142571402 KH Annotated Anodyne O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43 ZINC000142643004 KH Annotated Anodyne COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(N(C)C)c5ccccc45)N4C(=O)N(CCN5CCOCC5)C(=O)[C@]34C2)cc1NC(C)=O ZINC000142655836 KH Annotated Clean COC1=C[C@@H](c2ccccc2)C2(C(=O)C(OC)=C(OC)C2=O)C(OC)=C[C@@H](c2ccccc2)C12C(=O)C(OC)=C(OC)C2=O ZINC000142803199 KH Annotated Mild C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc2C3=NO)C1 ZINC000142839650 KH Annotated Mild CCOCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 ZINC000142876531 KH Annotated Anodyne CCOCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 ZINC000142876727 KH Annotated Anodyne CCOCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 ZINC000142876942 KH Annotated Anodyne CCOCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 ZINC000142877143 KH Annotated Anodyne O=C(Nc1ccc(OC(F)(F)F)cn1)N1CC=C(c2ncc(C(F)(F)[C@@H](O)CO)cc2Cl)CC1 ZINC000143000783 KH 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](C[C@]12C)[C@H](O)C3=O ZINC000143069224 KH Annotated Anodyne COc1cc([C@H]2Oc3c(OC(C)=O)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1OC(C)=O ZINC000143161672 KH Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc([C@H]4Oc5c(OC)cc(/C=C/CO)cc5[C@@H]4CO)cc3[C@@H]2CO)ccc1O ZINC000143162935 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@@H](N2CCCC2)CC3)c1 ZINC000143194708 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@@H](N2CCCC2)CC3)c1 ZINC000143195127 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@H](N2CCCC2)CC3)c1 ZINC000143195337 KH Annotated Anodyne COc1cc(OCc2nc(N3CCOCC3)sc2CO)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000143198573 KH Annotated Anodyne C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)C[C@H](O)[C@]4(C)C3=C2)C1=O ZINC000143236749 KH Annotated Mild Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(Cl)c2)[C@H](N2CCC2)CC3)c1 ZINC000143247446 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(Cl)c2)[C@H](N2CCC2)CC3)c1 ZINC000143247688 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(Cl)c2)[C@@H](N2CCC2)CC3)c1 ZINC000143247886 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(Cl)c2)[C@@H](N2CCC2)CC3)c1 ZINC000143248082 KH Annotated Anodyne Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Br)c(C)c3)CC2)n1 ZINC000143326363 KH Annotated Anodyne CCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000143326603 KH Annotated Anodyne CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1 ZINC000143437754 KH Annotated Anodyne Cc1nc2ccccc2n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](CNS(=O)(=O)N1CCOCC1)c1ccccc1 ZINC000143438189 KH Annotated Anodyne N=C(N)N1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1 ZINC000143455461 KH Annotated Anodyne Cc1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)nc1 ZINC000143463158 KH Annotated Anodyne C=C(CCNC(=O)CC/C=C/C[C@H](CCCCCCC)OC)[C@]12O[C@H]1[C@H](O[C@H]1OC[C@H](OC)[C@@H](O)[C@@H]1OC)C=C(C)C2=O ZINC000143477163 KH Annotated Mild CN(C)CCNc1ccc2c(C(N)=O)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1 ZINC000143495729 KH Annotated Anodyne CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C#N)cn5)n4)c3CO)ncc2c1 ZINC000143515214 KH Annotated Mild CC(=O)Oc1cc(OC(C)=O)c(I)c(Oc2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)c1 ZINC000143545204 KH Annotated Anodyne CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1 ZINC000143550251 KH Annotated Anodyne CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1 ZINC000143563142 KH Annotated Anodyne CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(S(C)(=O)=O)cc5)n4)c3CO)ncc2c1 ZINC000143564903 KH Annotated Anodyne CN(C)Cc1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)nc1 ZINC000143565843 KH Annotated Anodyne C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(F)cc2)c1)C(F)(F)F ZINC000143691161 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1 ZINC000143811306 KH Annotated Anodyne O[C@@H]1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC[C@H](O)CN7)cc6[nH]5)s4)oc3c2)NC1 ZINC000143822707 KH Annotated Anodyne O[C@@H]1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC[C@H](O)CN7)cc6[nH]5)cc4)oc3c2)NC1 ZINC000143831368 KH Annotated Anodyne Cc1oc([C@H](CC(C)C)NC(=O)c2ccc(Oc3ccccc3)cc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O ZINC000143836539 KH Annotated Anodyne CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C ZINC000143903372 KH Annotated Mild O=C(O)[C@@H]1CN(CCNc2nc3ccccc3n(C3C[C@]45CCC[C@@](C3)(C4)N5C34C[C@@H]5CC3C[C@H](C5)C4)c2=O)C[C@H]1C(=O)O ZINC000143912205 KH Annotated Anodyne O=C(O)[C@@H]1CN(CCNc2nc3ccccc3n(C3C[C@@]45CCC[C@](C3)(C4)N5C34C[C@@H]5CC3C[C@H](C5)C4)c2=O)C[C@H]1C(=O)O ZINC000143912808 KH Annotated Anodyne COc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC)c2)C1 ZINC000143927365 KH Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2s1 ZINC000143931218 KH Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2s1 ZINC000143931418 KH Annotated Anodyne CCO[C@@H]1[C@@H](F)CN(C(=O)Cn2cc(C(C)=O)c3cc(C)ncc32)[C@@H]1C(=O)NCc1cccc(Cl)c1F ZINC000143969693 KH Annotated Anodyne N#C[C@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 ZINC000144006545 KH Annotated Anodyne CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OC)c(C(C)C)cn2)C1 ZINC000144048540 KH Annotated Anodyne O=C(CCc1ccccc1)NNC(=O)CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1 ZINC000144136374 KH Annotated Reactive Cc1c(Cl)cc(F)cc1S(=O)(=O)N1CCN(c2nc3cc(C#N)ccc3nc2NC2CC2)CC1 ZINC000144149171 KH Annotated Anodyne COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4Cl)SCC(=O)N5)[C@@H](F)C3)c2c1 ZINC000144239968 KH Annotated Anodyne O=C(Nc1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)C2)N[C@@H]1CC(CF)(CF)Oc2cc(Cl)ccc21 ZINC000144272144 KH Annotated Anodyne O=C(Nc1ccc2c(c1)NC(=O)[C@@H](N1CCOCC1)C2)N[C@@H]1CC(CF)(CF)Oc2cc(Cl)ccc21 ZINC000144272355 KH Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(OC)c2)C(C)C)ccc1OC ZINC000144346976 KH Annotated Anodyne C=CCNC(=O)NCCCNC(=O)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=O)c2ccco2)c1 ZINC000144470203 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000144501820 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000144502028 KH Annotated Anodyne COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(CC[C@H](N)CF)C(=O)[C@H](C)O ZINC000144554340 KH 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](C)O ZINC000144555220 KH Annotated Anodyne COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@H](C)O ZINC000144555451 KH Annotated Anodyne Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4nc(C(F)(F)F)sc24)C3=O)cn1 ZINC000144629259 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2F)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)c1 ZINC000144661017 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2F)[C@H](N2C[C@H]4C[C@H]4C2)CC3)c1 ZINC000144661229 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2F)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)c1 ZINC000144661429 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2F)[C@H](N2C[C@H]4C[C@H]4C2)CC3)c1 ZINC000144661630 KH Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(C)(O)C4)ccn3)c2s1 ZINC000144674780 KH Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](O)C4)ccn3)c2s1 ZINC000144700302 KH Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@H](O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1 ZINC000144704340 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2F)[C@H](N2C[C@H]4C[C@@H]4C2)CC3)c1 ZINC000144705778 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2F)[C@H](N2C[C@@H]4C[C@H]4C2)CC3)c1 ZINC000144705988 KH Annotated Anodyne CCC(=O)[C@H](C)[C@H]1O[C@]2(O[C@](O)([C@@H](C)c3oc(C)c(C)c(=O)c3C)[C@@H](C)[C@@H](O)[C@H]2C)[C@H](C)C(=O)[C@@H]1C ZINC000144749737 KH Annotated Anodyne CCC(=O)[C@H](C)[C@H]1O[C@]2(O[C@](O)([C@@H](C)c3oc(CC)c(C)c(=O)c3C)[C@@H](C)[C@@H](O)[C@H]2C)[C@H](C)C(=O)[C@@H]1C ZINC000144750045 KH Annotated Anodyne CCc1oc([C@H](C)[C@@]2(O)O[C@]3(O[C@H]([C@@H](C)[C@@H](O)CC)[C@@H](C)C(=O)[C@H]3C)[C@H](C)[C@H](O)[C@@H]2C)c(C)c(=O)c1C ZINC000144750431 KH Annotated Anodyne CN(CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)C(=O)C(C)(C)CO ZINC000144864513 KH Annotated Anodyne CN(CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)C(=O)C(C)(C)CO ZINC000144864707 KH Annotated Anodyne CN1CC[C@@H](Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000144975363 KH Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCCCO3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000144975614 KH Annotated Mild C[C@@H](N)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000144977995 KH Annotated Mild CCN1CC[C@@H](CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000144982852 KH Annotated Mild CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C ZINC000014556092 KH Annotated Anodyne CC[C@H](C)[C@H](NC)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1 ZINC000014556102 KH Annotated Anodyne COc1cc(O)c2c(=O)c3ccc(O)c(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3[nH]c2c1 ZINC000014612721 KH Annotated Bother in-man COc1cc(O)c2c(=O)c3ccc(O)c(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3[nH]c2c1 ZINC000014612722 KH Annotated Bother in-man COc1cc(O)c2c(=O)c3ccc(O)c(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3[nH]c2c1 ZINC000014612723 KH Annotated Bother in-man COc1cc(O)c2c(=O)c3ccc(O)c(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3[nH]c2c1 ZINC000014612724 KH Annotated Bother in-man Cc1cc(O)c2c(c1)C(=O)c1ccc([C@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O ZINC000014641522 KH Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1ccc([C@@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O ZINC000014641525 KH Annotated Clean COc1c(C)c(O)c(Cc2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)c(O)c1C(=O)C(C)C ZINC000014656288 KH Annotated Clean in-vitro biogenic CCCC(=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 ZINC000014656300 KH Annotated Clean CC(=O)N1CCCCN(C(=O)/C=C/c2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1 ZINC000014681420 KH Annotated Anodyne CC(=O)N1CCCCN(C(=O)/C=C\c2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1 ZINC000014681431 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2CCCCNCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc1OC ZINC000014681444 KH Annotated Anodyne COc1ccc(/C=C\C(=O)N2CCCCNCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc1OC ZINC000014681447 KH Annotated Anodyne C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]3O)c21 ZINC000014685272 KH Annotated Anodyne in-vivo C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]3O)c21 ZINC000014685274 KH Annotated Bother in-vitro C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]3O)c21 ZINC000014685275 KH Annotated Bother in-vitro CCCC[C@@H]1C(=O)N([C@H]2C(=O)N[C@H](C(C)C)C(=O)N/C=C\c3ccc(cc3)O[C@@H]2c2ccccc2)CN1C ZINC000014691775 KH Annotated Anodyne COc1c([C@@]2(OC(C)=O)COc3cc(OC(C)=O)cc(OC(C)=O)c3C2=O)ccc2c1C=CC(C)(C)O2 ZINC000014711796 KH Annotated Anodyne COc1cc(C[C@@H](COC(C)=O)c2cc(CCCOC(C)=O)cc(OC)c2OC(C)=O)ccc1OC(C)=O ZINC000014779903 KH Annotated Anodyne CC(C)(O)/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 ZINC000014806465 KH Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000014858239 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000014858240 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000014858241 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000014858242 KH Annotated Anodyne in-man COC(=O)CC[C@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1C(C)(C)O ZINC000014858258 KH Annotated Anodyne in-man endogenous COC(=O)CC[C@]1(C)[C@@H](C(C)(C)O)[C@H](OC(C)=O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4 ZINC000014858259 KH Annotated Anodyne in-man endogenous COC(=O)CC[C@@]1(C)[C@@H](C(C)(C)O)[C@H](OC(C)=O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4 ZINC000014858260 KH Annotated Anodyne in-man endogenous COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@H]([C@@H](O)c1ccc(O)c(O)c1)N(C)CC3)CN(C)CC2 ZINC000014858808 KH Annotated Clean in-man endogenous COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@@H]([C@@H](O)c1ccc(O)c(O)c1)N(C)CC3)CN(C)CC2 ZINC000014858809 KH Annotated Clean in-man endogenous C=Cc1c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CCC(=O)O)=C3C)c(C=C)c2C)[nH]c(/C=C2\NC(=O)C(CCC(=O)O)=C2C)c1C ZINC000014880505 KH Annotated Anodyne in-vitro CC(=O)N/C(=C\c1ccc(CC(=O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000014880607 KH Annotated Anodyne in-vivo CC(=O)N/C(=C\c1ccc(CC(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000014880609 KH Annotated Anodyne in-vitro CN[C@@H](CC(C)C)C(=O)NCCCN(C)CCc1cc(OC)c(Br)cc1Br ZINC000014883730 KH Annotated Anodyne O=C1[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@@]12c1c(O)cc(O)cc1[C@H](O)[C@H]2c1ccc(O)cc1 ZINC000014887104 KH Annotated Anodyne O=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCO ZINC000014907377 KH Annotated Anodyne COc1c(Br)cc(Br)c(CCN2C[C@H](C)O[C@@](C)(O)C2)c1Br ZINC000014930187 KH Annotated Anodyne C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000014942839 KH Annotated Anodyne C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000014942840 KH Annotated Anodyne C[C@H]1OCC[C@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000014942841 KH Annotated Anodyne C[C@H]1OCC[C@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000014942842 KH Annotated Anodyne COCCOCCC(CCOCCOC)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943333 KH Annotated Anodyne COCCOCCC(CCOCCOC)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943334 KH Annotated Anodyne CC[C@@H](CCOCCOC)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943339 KH Annotated Anodyne CC[C@H](CCOCCOC)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943340 KH Annotated Anodyne CC[C@@H](CCOCCOC)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943341 KH Annotated Anodyne CC[C@H](CCOCCOC)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943342 KH Annotated Anodyne N#CN=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1 ZINC000014943483 KH Annotated Mild N#CN=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000014943484 KH Annotated Mild CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1 ZINC000014943757 KH Annotated Anodyne Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C ZINC000014944372 KH Annotated Reactive Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccc2sccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C ZINC000014944386 KH Annotated Reactive Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 ZINC000014944404 KH Annotated Reactive Cc1ccc(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O ZINC000014944411 KH Annotated Reactive Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C ZINC000014944413 KH Annotated Reactive Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc3ccccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 ZINC000014944438 KH Annotated Reactive Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C ZINC000014944443 KH Annotated Reactive Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccc2sccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C ZINC000014944448 KH Annotated Reactive NC(=O)[C@@H]1CCCN1C[C@@H]1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O ZINC000014945630 KH Annotated Bother NC(=O)[C@@H]1CCCN1C[C@H]1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O ZINC000014945631 KH Annotated Bother COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCC(C(N)=O)CC3)c2c1)C(=O)NC4=O ZINC000014945632 KH Annotated Bother COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)cc(OC)c1 ZINC000014945769 KH Annotated Anodyne COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1 ZINC000014946390 KH Annotated Anodyne CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(C)C(=O)Nc2ccccc21 ZINC000014946408 KH Annotated Anodyne CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(C)C(=O)Nc2ccccc21 ZINC000014946409 KH Annotated Anodyne C[C@@]1(N(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946410 KH Annotated Anodyne C[C@]1(N(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946411 KH Annotated Anodyne C=CC[C@]1(N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946412 KH Annotated Mild C=CC[C@@]1(N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946413 KH Annotated Mild C=CCC[C@]1(N(CC=C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946424 KH Annotated Mild C=CCC[C@@]1(N(CC=C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946425 KH Annotated Mild CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(N)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014946737 KH Annotated Anodyne CC(C)CN([C@@H](CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014947139 KH Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014947140 KH Annotated Anodyne CC(=O)N[C@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 ZINC000014947141 KH Annotated Anodyne CC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 ZINC000014947142 KH Annotated Anodyne CC(=O)OCCN1C(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O ZINC000014947184 KH Annotated Anodyne CC(C)N(Cc1cccnc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949984 KH Annotated Anodyne CC(C)N(CCN1C=CC=CC=C1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950047 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1 ZINC000014952247 KH Annotated Anodyne COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCN=[N+]=[N-])OC[C@@H]2Cc2ccccc2)cc1 ZINC000014953657 KH Annotated Clean O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(F)c32)CC1 ZINC000014955852 KH Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(F)c32)CC1 ZINC000014955856 KH Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)c(F)c3CCc3cc(Br)cnc32)CC1 ZINC000014955864 KH Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)c(F)c3CCc3cc(Br)cnc32)CC1 ZINC000014955868 KH Annotated Anodyne CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000014961837 KH Annotated Anodyne CCN(CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 ZINC000014964812 KH Annotated Anodyne COCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21 ZINC000014966576 KH Annotated Anodyne CC(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 ZINC000014969870 KH Annotated Anodyne CC(C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN ZINC000014969944 KH Annotated Anodyne CC[C@H](C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN ZINC000014969948 KH Annotated Anodyne CC(C)(C)[C@@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)OC(=O)NCC(=O)CNS(=O)(=O)c1ccccn1 ZINC000014972258 KH Annotated Anodyne O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3csc(-c4cccc(Cl)c4)n3)C2=O)c2cc(Cl)ccc21 ZINC000014976730 KH Annotated Anodyne O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3csc(-c4cccc(Cl)c4)n3)C2=O)c2cc(Cl)ccc21 ZINC000014976733 KH Annotated Anodyne O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3csc(-c4ccc(Cl)cc4)n3)C2=O)c2cc(Cl)ccc21 ZINC000014976736 KH Annotated Anodyne O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3csc(-c4ccc(Cl)cc4)n3)C2=O)c2cc(Cl)ccc21 ZINC000014976739 KH Annotated Anodyne CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2)c(C)c1 ZINC000014979145 KH Annotated Clean in-vivo COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C(C)C)c3)n(C)c2)c1 ZINC000145098637 KH Annotated Mild COc1ccc(C(=O)O[C@H]2CC(C)=C3C(=O)C=C(C)[C@H]3[C@@H]3OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@H]23)cc1OC ZINC000145181955 KH Annotated Mild CC(=O)O[C@H]([C@H]1[C@H]2[C@](C)(C[C@H]1O)[C@@H](Br)CC[C@@]2(C)O)[C@@]1(O)CC[C@H](Br)C(C)(C)C1 ZINC000145319156 KH Annotated Reactive CCCCC/C=C\C[C@]1(O)C=C(Cl)C(=O)[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000145328636 KH Annotated Mild COC(=O)[C@@H]1CC[C@H]2[C@]3(C[C@H](OC(C)=O)[C@H]4C(C)(C)CCC[C@@]42C)[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]13 ZINC000145345026 KH Annotated Anodyne CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000145438237 KH Annotated Anodyne CC1=CC(=O)[C@@H]2[C@@H](C1)[C@]13C=C4N5C[C@H]6C[C@H](C)C[C@]5(CC[C@@]4(C)[C@]4(COC(=O)C4)[C@H]1[C@@](O)(OC3)[C@@H]2C)O6 ZINC000145488787 KH Annotated Mild NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(Cl)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145499810 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(Cl)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145500017 KH Annotated Anodyne CC(C)(C)OC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000145509075 KH Annotated Anodyne CC(C)(C)OC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000145509287 KH Annotated Anodyne O=C(O)CCN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O ZINC000145681931 KH Annotated Anodyne O=C(O)CCN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@H]1O ZINC000145683137 KH 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](OC)C[C@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000145702367 KH Annotated Anodyne C=C/C(C)=C\C[C@@]1(C)[C@@H](C)[C@H](OC(=O)CCC)[C@@H](OCC)[C@]23C(=C[C@H](O)C[C@H]12)[C@@H](O)O[C@@H]3OC(C)=O ZINC000145703993 KH Annotated Anodyne CCCNC(=O)C[C@@H]1C[C@@]2(CO2)C[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)O1 ZINC000145758416 KH Annotated Anodyne O=C(O)CN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O ZINC000145789379 KH Annotated Anodyne COc1c(C)cc2cccnc2c1N1CCCN([C@@H](C(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1 ZINC000145877934 KH Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCc4cc(C(C)C)no4)S(C)(=O)=O)sc3c2)cc1 ZINC000146082207 KH Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCc4cc(C(C)C)no4)S(C)(=O)=O)sc3c2)cc1 ZINC000146082408 KH Annotated Anodyne N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCN(C(=O)CN)CC4)c3)c2)ccc1OC1CCOCC1 ZINC000146532919 KH Annotated Anodyne N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCN(C(=O)CO)CC4)c3)c2)ccc1OC1CCOCC1 ZINC000146549610 KH Annotated Anodyne C=CC(=C)[C@@H](O)C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000146748152 KH Annotated Mild CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)O)O2)O[C@@H]1C ZINC000146788948 KH Annotated Unstable CN1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)nn2)CC1 ZINC000146925109 KH Annotated Anodyne CCCCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCCCC ZINC000146946287 KH Annotated Mild COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCCC4)cc2)CC3)cc1 ZINC000147022662 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@H]2[C@@H]1[C@H](O)[C@@]1(O)CC[C@H](Br)C(C)(C)C1 ZINC000147041673 KH Annotated Reactive CN(C)S(=O)(=O)n1ccnc1-c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 ZINC000147271119 KH Annotated Anodyne O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2N2CCOCC2)C1 ZINC000147360658 KH Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC1 ZINC000147370229 KH Annotated Anodyne O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNC2)C1 ZINC000147464801 KH Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)C1 ZINC000147480253 KH Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@@H](C#N)C1 ZINC000147487288 KH Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](C#N)C1 ZINC000147512261 KH Annotated Anodyne CCC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F ZINC000147687427 KH Annotated Anodyne CCC[C@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F ZINC000147698445 KH Annotated Anodyne CCC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F ZINC000147725371 KH Annotated Anodyne CCOC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F ZINC000147774153 KH Annotated Anodyne CCOC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F ZINC000147774382 KH Annotated Anodyne COC(=O)c1cc(Br)cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 ZINC000147844009 KH Annotated Anodyne NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)Nc2cc(Br)cc(C(=O)O)c2)c2ccccc21 ZINC000147997409 KH Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@@H](O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1 ZINC000148034285 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3C[C@H](C)N[C@H](C)C3)nc12 ZINC000148038337 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(C[C@@H]4CCCO4)CC3)nc12 ZINC000148039467 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(C[C@H]4CCCO4)CC3)nc12 ZINC000148039690 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(C[C@@H]4CCCN(C)C4)CC3)nc12 ZINC000148040522 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(C[C@H]4CCCN(C)C4)CC3)nc12 ZINC000148040711 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(C4CC4)CC3)nc12 ZINC000148040973 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2c(N)nc(N3CCN4CCC[C@@H]4C3)nc12 ZINC000148053970 KH Annotated Anodyne CN1CCCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)CC1 ZINC000148090040 KH Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 ZINC000148118857 KH Annotated Anodyne COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)CN(C)C)cc2)c1 ZINC000148125994 KH Annotated Anodyne CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)cc2c1=O ZINC000148227883 KH Annotated Clean Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc12 ZINC000148231533 KH Annotated Anodyne CN(C)CCN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3F)c2n1 ZINC000148241130 KH Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148257612 KH Annotated Mild Cc1cc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc(Nc2ncnc3cnc(N4CCOCC4)nc23)c1C ZINC000148266662 KH Annotated Anodyne Cc1cc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1C ZINC000148266865 KH Annotated Anodyne Cn1nc(C(C)(C)C)cc1NC(=O)c1cc(Cl)cc(Nc2ncnc3cnc(N4CCOCC4)nc23)c1 ZINC000148267561 KH Annotated Anodyne CN1CCN(c2ncc3ncnc(Nc4cc(Cl)cc(C(=O)Nc5cc(C(C)(C)C)nn5C)c4)c3n2)CC1 ZINC000148268068 KH Annotated Anodyne CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148268953 KH Annotated Mild Cn1nc(C(C)(C)C)cc1NC(=O)c1ccc(F)c(Nc2ncnc3cnc(N[C@@H]4CCOC4)nc23)c1 ZINC000148272601 KH Annotated Anodyne Cn1nc(C(C)(C)C)cc1NC(=O)c1ccc(F)c(Nc2ncnc3cnc(N[C@H]4CCOC4)nc23)c1 ZINC000148272838 KH Annotated Anodyne O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(F)c(Nc2ncnc3cnc(N4CCOCC4)nc23)c1 ZINC000148274726 KH Annotated Anodyne COCCN1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)CC1 ZINC000148275174 KH Annotated Anodyne CCN1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)CC1 ZINC000148276558 KH Annotated Anodyne CN1CC[C@@H](N(C)c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)C1 ZINC000148277414 KH Annotated Anodyne CN1CC[C@H](N(C)c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)C1 ZINC000148277627 KH Annotated Anodyne CN(C)[C@@H]1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)C1 ZINC000148279583 KH Annotated Anodyne CN(C)[C@H]1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)C1 ZINC000148279787 KH Annotated Anodyne CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148282767 KH Annotated Mild COCCN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)nn4C)ccc3C)c2n1 ZINC000148308879 KH Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331462 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331689 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148344288 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148349797 KH Annotated Mild COCCN1CCN(c2ncc3ncnc(N(C)c4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C)c3n2)CC1 ZINC000148367422 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N3CCN(C[C@@H]4CCOC4)CC3)nc12 ZINC000148374591 KH Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N3CCN(C[C@H]4CCOC4)CC3)nc12 ZINC000148374754 KH Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148390217 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148392004 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148392663 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148407689 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148409713 KH Annotated Mild COc1ccc2ncc(F)c(CCN3C[C@@H]4CCC[C@@]4(CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000148450500 KH Annotated Anodyne O=C(O)c1ccc(Br)cc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O ZINC000148516496 KH Annotated Anodyne CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN(CC(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148519216 KH Annotated Mild COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)C)c2)c1 ZINC000148521912 KH Annotated Anodyne COC(=O)[C@@H]1C[C@@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@H]2N(C)c2ccccc23)N1C(C)=O ZINC000148578234 KH Annotated Bother CCc1ncnc(-c2ccc(C(=O)N3CC[C@@]4(CCN(C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148581152 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@]4(CCN(C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148581332 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148581812 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000148611329 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CNC4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148674596 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148676396 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148684000 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148684207 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148688396 KH Annotated Mild CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2Cl)CC1 ZINC000148707664 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148744063 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148777401 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148833607 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148839105 KH Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CC4(CN(C)C4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148872558 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148879162 KH Annotated Mild Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]([C@H]3COC(C)(C)O3)O[P@@]2(=O)c2ccccc2)cc1 ZINC000148896260 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H](C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148902061 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H](C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148902263 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148903134 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148962501 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4cc(C)no4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148987303 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148992263 KH Annotated Mild O=C(OC[C@H]1O[C@@H](N2CC=CCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000149062337 KH Annotated Anodyne N#Cc1cc(NCC(=O)NC2CN([C@@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1 ZINC000149109290 KH Annotated Anodyne O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@@](O)(c3cncs3)CC2)C1 ZINC000149110652 KH Annotated Anodyne C[C@H]1CN2CCC[C@H]2C[C@@H]1C(=O)N1Cc2c(NC(=O)c3csc(Br)n3)n[nH]c2C1(C)C ZINC000149112216 KH Annotated Anodyne C[C@H]1CN2CCC[C@H]2C[C@H]1C(=O)N1Cc2c(NC(=O)c3csc(Br)n3)n[nH]c2C1(C)C ZINC000149112420 KH Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1OS(C)(=O)=O ZINC000149155852 KH Annotated Mild COCC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N ZINC000149157438 KH Annotated Anodyne COc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149162811 KH Annotated Anodyne C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@H]1NS(C)(=O)=O ZINC000149181237 KH Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1NS(C)(=O)=O ZINC000149182122 KH Annotated Anodyne O=C(CNc1ccnc2ccc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@@](O)(c3cncs3)CC2)C1 ZINC000149184365 KH Annotated Anodyne C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1NS(C)(=O)=O ZINC000149242329 KH Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1NS(C)(=O)=O ZINC000149245980 KH Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1OS(C)(=O)=O ZINC000149303887 KH Annotated Mild C=C1[C@@H]2C[C@@]3(O)[C@@H](CC[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]53)[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1 ZINC000149506319 KH Annotated Mild CN1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000149585282 KH Annotated Mild C[C@@H](n1cnc2cc(-c3ccc(S(C)(=O)=O)cc3)sc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000001545181 KH Annotated Anodyne CN(CCBr)P(=O)(OCC1=CC(=O)c2ccccc2C1=O)N(C)CCBr ZINC000001550114 KH Annotated Reactive COc1cc(C[C@@H]2C(=O)OC[C@@H]2[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC ZINC000001630762 KH Annotated Anodyne COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC ZINC000001630763 KH Annotated Anodyne CC(=O)Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)[C@@H]2c2cc(Br)cc(Br)c2O)cc1 ZINC000001633117 KH Annotated Reactive CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1-c1ccccc1 ZINC000001642592 KH Annotated Anodyne CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CCC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000001646023 KH Annotated Mild CCN(CC)CC(=O)Nc1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000001650821 KH Annotated Anodyne Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1NC(=O)CNc1ccc(Cl)cc1 ZINC000001651073 KH Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](COS(C)(=O)=O)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC ZINC000001654699 KH Annotated Mild COc1cc2cc(C(=O)N3C[C@H](COS(C)(=O)=O)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC ZINC000001654700 KH Annotated Mild O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NNC(=O)c1ccccc1 ZINC000001660362 KH Annotated Reactive Sc1nn2c(COc3cc(Cl)c(OCc4nnc5sc(S)nn45)cc3Cl)nnc2s1 ZINC000001660951 KH Annotated Anodyne CC(=O)O/C(=C(/C#N)C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000001858587 KH Annotated Reactive COC(=O)c1cc2c3c(cc(NCCN)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@@H]3CCl ZINC000001862729 KH Annotated Reactive COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000001866141 KH Annotated Anodyne C=CC(C)(C)[C@@]12Nc3ccccc3[C@]1(O)C[C@H]1C(=O)N3[C@H](C[C@]4(O)c5ccccc5N[C@]34C(C)(C)C=C)C(=O)N12 ZINC000001886316 KH Annotated Mild CCCCS(=O)(=O)Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1 ZINC000001893689 KH Annotated Anodyne C=CC(=C)[C@H](O)C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000015155760 KH Annotated Mild O=c1c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 ZINC000015218299 KH Annotated Bother Oc1cc(O)c(-c2c(O)cc(O)c(Oc3cc(O)c(Oc4cc(O)c(O)c(O)c4)c(O)c3)c2O)c(O)c1 ZINC000015218811 KH Annotated Clean COc1ccc2c(c1OC)C(=O)N(CCc1ccccc1)[C@]2(O)Cc1cc2c(cc1CCN(C)C)OCO2 ZINC000015219490 KH Annotated Anodyne CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@H](C(C)C)[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)O2 ZINC000015263366 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)/C(C)=C\C ZINC000015268797 KH Annotated Anodyne O=C(N[C@H](CO)[C@H](O[P@](=O)(O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl ZINC000015487302 KH Annotated Reactive in-vitro CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)c1cnc(N2CCOCC2)nc1 ZINC000150321360 KH Annotated Mild C[C@@]1(CC(=O)O)c2cc3nc(cc4nc(cc5nc(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 ZINC000150339284 KH Annotated Bother in-vitro metabolite C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000150339382 KH Annotated Mild in-vitro C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000150339384 KH Annotated Mild in-vitro C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000150339386 KH Annotated Mild in-vitro C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000150339390 KH Annotated Mild in-vitro COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000150339532 KH Annotated Mild in-vitro COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000150339536 KH Annotated Mild in-vitro COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C/N=C(\N)[C@@H]1[C@H](C)[C@H](C)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)/C=C/C(C)C)C(C)(C)C)C(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000150339581 KH Annotated Mild in-vitro COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C/N=C(\N)[C@@H]1[C@H](C)[C@@H](C)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)/C=C/C(C)C)C(C)(C)C)C(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000150339585 KH Annotated Mild in-vitro COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C/N=C(\N)[C@H]1[C@H](C)[C@H](C)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)/C=C/C(C)C)C(C)(C)C)C(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000150339589 KH Annotated Mild in-vitro COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C/N=C(\N)[C@H]1[C@H](C)[C@@H](C)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)/C=C/C(C)C)C(C)(C)C)C(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000150339591 KH 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(N)=O ZINC000150339787 KH 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(N)=O ZINC000150339789 KH Annotated Mild in-vitro C[C@@]1(CC(=O)O)C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@H]1CCC(=O)O ZINC000150339997 KH Annotated Anodyne in-vitro C=CCC(CC=C)C(=O)OC[C@@H](CN1C[C@H]2CCC[C@H](C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1 ZINC000150340273 KH Annotated Mild C=CCC(CC=C)C(=O)OC[C@@H](CN1C[C@@H]2CCC[C@@H](C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1 ZINC000150340277 KH Annotated Mild C[C@@]1(CC(N)=O)C2=CC3=NC(=C(CCC(=O)O)[C@@H]3CC(=O)O)C=C3N=C(C=C4NC(=CC(=N2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)C(CC(=O)O)=C3CCC(=O)O ZINC000150341875 KH Annotated Anodyne in-vitro C[C@@]1(CC(N)=O)C2=CC3=NC(=C(CCC(=O)O)[C@H]3CC(=O)O)C=C3N=C(C=C4NC(=CC(=N2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)C(CC(=O)O)=C3CCC(=O)O ZINC000150341878 KH Annotated Anodyne in-vitro CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@H](Cc4ccccc4)C2)C(C(=O)O)=C3C1 ZINC000150342144 KH Annotated Anodyne in-vitro biogenic CNCO[C@]1(CNCNC[C@@](C)(O)CC(C)C)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C(CNC)=C2 ZINC000150342980 KH Annotated Mild in-vitro biogenic CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1cc(CCCO)c(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)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C4 ZINC000150342990 KH 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(CNC)=C2 ZINC000150343006 KH Annotated Mild in-vitro biogenic 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)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C4 ZINC000150343025 KH 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(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000150343055 KH Annotated Mild in-vitro biogenic CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1ccc(O)c(c1)OCCC#C[C@@H]2NCNC[C@H](C)O)CC[C@@H](CO)O5)-c1ccc(O)c2c1[C@H](C4)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C=C2 ZINC000150343090 KH Annotated Mild in-vitro biogenic C[C@H](C/C=C/c1ccccc1CCCNCC(=O)N1CC1)[C@H]1CNC[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 ZINC000150343970 KH 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@]2(C=O)OCSSC[C@H]1C1=C[CH+]N=C1 ZINC000150343996 KH Annotated Reactive in-vitro biogenic CNCC[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 ZINC000150344005 KH Annotated Reactive in-vitro biogenic CCc1ccccc1/C=C/C[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=C[CH+]N=C1 ZINC000150344155 KH Annotated Mild in-vitro biogenic CCc1ccccc1/C=C/C[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344261 KH Annotated Mild in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=C[CH+]N=C1 ZINC000150344325 KH Annotated Mild in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344346 KH Annotated Mild in-vitro biogenic CNCC[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344385 KH Annotated Mild in-vitro biogenic CC(C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@H]1C1=C[CH+]N=C1 ZINC000150344410 KH Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)C[C@H]4C[C@H]5CC[C@@]6(O3)O[C@]5(CO)[C@@H](O)[C@]4(O)[C@H]6O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000150344740 KH Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSS[C@@H]4CCc5c(ccnc5N4)C[C@H]4CC[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000150344743 KH Annotated Reactive in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5c6c(c(C(=O)CN7Cc8c(CNC)cccc8C7=O)c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](O)[C@]4(O)CO)[C@@H]3CCC[C@@H]3C=C6)C=N[C+]2C=C1 ZINC000150344821 KH Annotated Mild in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5c6c(c(C(=O)CN7Cc8c(CNC)cccc8C7=O)c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](O)[C@]4(O)CO)[C@H]3CCC[C@H]3CC6)C=N[C+]2C=C1 ZINC000150344823 KH Annotated Mild in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5c6c(c(C(=O)CN7Cc8ccccc8C7=O)c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](O)[C@]4(O)CO)[C@@H]3CCC[C@@H]3C=C6)C=N[C+]2C=C1 ZINC000150344859 KH Annotated Mild in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5c6c(c(C(=O)CN7Cc8ccccc8C7=O)c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](O)[C@]4(O)CO)[C@@H]3CCC[C@@H]3CC6)C=N[C+]2C=C1 ZINC000150344862 KH Annotated Mild in-vitro biogenic CC[C@@H]1C[C@H]2CCc3ccc(Cc4c(O)c5c6c(c4O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)CC#C[C@H](N)CC[C@@H](O)Cc4cccc(c4)/C=C/c4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3[C@@]2(O)C1 ZINC000150345380 KH Annotated Mild in-vitro biogenic CC[C@@H]1CC[C@@](O)(c2cccc(Cc3c(O)c4c5c(c3O[C@H]3O[C@@H](C)[C@@H](O)C(O)(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 ZINC000150345390 KH 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(Cc4ccc5c(c4C=O)[C@]4(O)CCC[C@@H]4CC5)c(O)c(c1C3=O)C2=O ZINC000150345401 KH 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)CCCC5)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345421 KH 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)CCCC4)c3C=O)c(O)c1C2=O ZINC000150345442 KH 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)C4)C=C[C@H]2CNC2CCCC2)O3)C=C2N=CC=C21 ZINC000150345545 KH Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@]1(C[C@@H]([C@@H]2CNC(=O)C2)C=C[C@@H]1CNC1CCCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345570 KH Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345572 KH Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C24CCCC4)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345579 KH 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)C24CCCC4)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345581 KH Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CC[C@@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345584 KH 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)CCO)c(=O)oc5cc1O2)[C@@H]34 ZINC000150345867 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H](CCCO)C2(CCCC2)C[C@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345944 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H](CCCO)C2(CCCC2)C[C@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345947 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC2(CCCC2)C[C@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345977 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC2(CCCC2)C[C@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345978 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CCC[C@H]2[C@H](CC)N(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150346005 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CCC[C@H]2[C@H](CC)N(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150346007 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@@H](CO)C(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCC[C@H](O)C2)C[C@@H]([C@@]2(O)CCC[C@@H]4CN(CCCOC)CC[C@@H]42)O3)O1 ZINC000150346011 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCC[C@H](O)C2)C[C@@H]([C@](C)(O)[C@H]2CCN(CCCOC)[C@H](CC)C2)O3)O1 ZINC000150346023 KH 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)[C@@H]1CCN(CCCOC)[C@H](CC)C1)C5)=N[CH+]C=4 ZINC000150346046 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@H](CC)C1)C3 ZINC000150346091 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C3 ZINC000150346099 KH 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)C[C@H](CO)C2=O)=C[CH+]N=5)O1 ZINC000150346116 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3 ZINC000150346191 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\C[C@@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1 ZINC000150346207 KH 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(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000150346218 KH Annotated Reactive 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(CO)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150346956 KH Annotated Mild in-vitro 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(C(O)O)cc2O)C[C@H]13 ZINC000150348792 KH Annotated Reactive 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)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+](C=C34)[C@@H]1O2 ZINC000150348991 KH 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)C=CN[C@@H]4N)CC#CO2 ZINC000150349020 KH Annotated Mild in-vitro biogenic Nc1cc([C@@H](Cc2c[cH-]cn2)C[C@H](Oc2cc([C@H]3C=C[C@H]4C#C[C@@H](CCO)CCCC[C@H](O)[C@@H]4[C@H](O)C3)ccc2O)[C@H](O)CCO)ccn1 ZINC000150349657 KH 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(CC[C@H](O)c3ccc(CO)cc3)=C[C@]21C(=O)O ZINC000150350406 KH 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)CCCC3)=C[C@]21C(=O)O ZINC000150350530 KH Annotated Mild in-vitro biogenic C=CC[C@@H]1/C=C(/C)CCOC(=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 ZINC000150350932 KH Annotated Reactive C=CC[C@H]1/C=C(/C)CCOC(=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 ZINC000150350933 KH Annotated Reactive C=CC[C@@H]1/C=C(/C)CCOC(=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 ZINC000150350934 KH Annotated Reactive C=CC[C@H]1/C=C(\C)CCOC(=O)OC(=O)CCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150350944 KH Annotated Reactive 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(Cc6ccnc(N)c6)=C[C@@]4(O)[C@@H]5O)cc4[o+]c(-c5ccc(OC[C@H](O)[C+]6C=CC(N)=N6)cc5)[cH-]c(=O)c4c3O)CCCC2)c1 ZINC000150351414 KH 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(Cc5ccnc(N)c5)=C[C@@]3(O)[C@@H]4O)cc3[o+]c(-c4ccc(OCC[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351442 KH 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)C(Cc7ccccc7)=C[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351452 KH 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(Cc5ccccc5)=C[C@@]3(O)[C@@H]4O)cc3[o+]c(-c4ccc(OC[C@H](O)[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351462 KH Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@]6(O)[C@H](C7=NC=N[CH+]7)C=C[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351597 KH Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C6(C7=NC=N[CH+]7)CCCCC6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351601 KH Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351626 KH 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]4NCCC[C@H]4Cc4ccccc4CC#C[C@@]13C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352815 KH 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[C@H]4Cc4ccccc4CC#C[C@]31C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352847 KH 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]1NCCC[C@@H]1Cc1ccccc1)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352969 KH Annotated Anodyne in-vitro biogenic CNCN[C@@](O)(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 ZINC000150353011 KH Annotated Anodyne in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C([C@H](CCc1ccccc1)NC)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150353012 KH Annotated Anodyne in-vitro biogenic O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CN2C(=O)CN1CCOCC1 ZINC000150353060 KH Annotated Anodyne O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1CN2C(=O)CN1CCOCC1 ZINC000150353061 KH Annotated Anodyne O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CN2C(=O)CN1CCOCC1 ZINC000150353062 KH 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)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353149 KH Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353151 KH Annotated Anodyne in-man endogenous CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353153 KH Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353154 KH Annotated Anodyne in-man endogenous CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353168 KH Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353169 KH Annotated Anodyne in-man endogenous CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353171 KH Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353173 KH Annotated Anodyne in-man endogenous 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(CC4CCCC4)c1)OC[C@@H]1c4cc5c(c(CC(C)C)c4O[C@H]31)OCO5)[C@@H](O)[C@@H]2O ZINC000150353559 KH 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](OC[C@H](N)CNC)[C@@H]3OOc3cc4c(cc32)OC[C@@H]2c3cc5c(c(CC(C)C)c3O[C@H]42)OCO5)c1 ZINC000150353665 KH 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(CC3CCCC3)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4 ZINC000150353697 KH Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc5c(cc4OC[C@H]31)[C@@H](c1cccc(O)c1)/C=C\O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](OCCN)[C@@H]1OO5)OCO2 ZINC000150353755 KH Annotated Reactive 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([C@H](CO)NC3CCCCC3)C2)cc1O ZINC000150355033 KH 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([C@H](CO)NC3CCCC3)C2)cc1O ZINC000150355037 KH 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)CC[C@H]2[C@@]3([C@H](CO)NC2CCCC2)O4)cc1O ZINC000150355054 KH 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(CNC3CCCC3)[C@@H]2C[C@@H]4CO)cc1O ZINC000150355064 KH 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)CC[C@H]2[C@H]3O4)cc1O ZINC000150355102 KH Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@H](CC=O)[C@H]2CCCC3(CCCC3)CC[C@@](O)(CC(=O)O)CN[C@@]3(C)C[C@@H](N)N[C@H](Cc4cccc(c4)C2)C3)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000150358644 KH 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)CCN21 ZINC000150358943 KH Annotated Anodyne 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)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000150359547 KH Annotated Mild in-vitro biogenic CCCNC[C@H]1c2cccc(c2)Cc2ccc(O)cc2-c2cc3c(c4c2[C@@H]2Oc5c(OC)c(OC)cc(CNC)c5[C@@H]2[C@@H]1O4)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O3)[C@H](O)[C@@H](O)[C@@H]2O ZINC000150359847 KH Annotated Anodyne in-vitro biogenic CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCCC[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150362565 KH Annotated Anodyne in-man CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCCC[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150362569 KH Annotated Anodyne in-man CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCCC[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150362571 KH Annotated Anodyne in-man CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCCC[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150362573 KH Annotated Anodyne in-man O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000150368369 KH Annotated Clean in-man O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000150368371 KH Annotated Clean in-man O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@H]2O ZINC000150368536 KH Annotated Clean in-man O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@H]2O ZINC000150368539 KH Annotated Clean in-man O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000150368540 KH Annotated Clean in-man Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCOCCOCCOCCN)c1 ZINC000150377761 KH Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C ZINC000150522265 KH Annotated Anodyne CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)N(C)Cc3ccccc3)SC2(C)C)C(C)(C)S1 ZINC000150522268 KH Annotated Anodyne CCNC(=O)[C@@H](NC(=O)c1ccccc1Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150522314 KH Annotated Anodyne CCN(c1cccc(C)c1)c1nc(-c2ccncc2-c2cn(CCOCCOCCOCCOCCOCCOCCN)nn2)cs1 ZINC000150524882 KH Annotated Anodyne CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 ZINC000150524911 KH Annotated Anodyne C=CC[C@H]1/C=C(\C)CCOC(=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 ZINC000150530438 KH Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)N[C@H](C(F)(F)F)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150531443 KH Annotated Mild CN(C)CCCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150531461 KH Annotated Bother O=C(NCC#Cc1ccc2ncc(N[C@@H]3CC[C@@H](N4CCN(CC5CC5)CC4)CC3)nc2c1)c1cccn([C@H](CO)c2ccccc2)c1=O ZINC000150532402 KH Annotated Mild CC(=O)OC[C@]12Oc3c(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)ccc(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150533066 KH Annotated Mild C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O[C@H]3C[C@H](n4cc([125I])c(=O)[nH]c4=O)O[C@@H]3CO)CC[C@@H]12 ZINC000150534907 KH Annotated Anodyne C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O[C@H]3C[C@H](n4cc([123I])c(=O)[nH]c4=O)O[C@@H]3CO)CC[C@@H]12 ZINC000150534912 KH Annotated Anodyne NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O ZINC000150536782 KH 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(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000150539063 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150540503 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150540745 KH Annotated Mild CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000150541189 KH Annotated Anodyne CCCCCCCCCCCCCCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O ZINC000150542133 KH Annotated Mild COCCOCCOCC(COCCOCCOC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(COCCOCCOC)COCCOCCOC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 ZINC000150543163 KH Annotated Bother COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CNC=C3C(=O)C=CC3=O)cc1Br)[C@H]2O ZINC000150543958 KH Annotated Mild COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC=C3C(=O)C=CC3=O)cc1Br)[C@H]2O ZINC000150543960 KH Annotated Mild C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000150544769 KH Annotated Mild COC(=O)C/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 ZINC000150550048 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC(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 ZINC000150555120 KH Annotated Mild COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CNC=C3C(=O)C=CC3=O)cc1Br)[C@@H]2O ZINC000150557728 KH Annotated Mild COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC=C3C(=O)C=CC3=O)cc1Br)[C@@H]2O ZINC000150557733 KH Annotated Mild CN1CCN(C(=O)CCCCC(=S)N(NC(=O)CC(=O)NN(C(=S)CCCCC(=O)N2CCN(C)CC2)c2ccccc2)c2ccccc2)CC1 ZINC000150557994 KH Annotated Reactive CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OP(=O)(O)O ZINC000150559086 KH Annotated Mild COC(=O)[C@]12Oc3c(Br)c(C)c(-c4c(C)c(Br)c(O)c5c4O[C@@]4(C(=O)OC)C(=C(O)CC[C@@H]4O)C5=O)c(O)c3C(=O)C1=C(O)CC[C@@H]2O ZINC000150559312 KH Annotated Mild C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000150562803 KH Annotated Mild 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(OCc4ncn(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150563492 KH Annotated Mild CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C ZINC000150565635 KH Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCSC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000150567337 KH Annotated Mild NC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@@H]3C=C[C@@H](N3)/C(c3ccc(C(N)=O)cc3)=C3/C=CC2=N3)cc1 ZINC000150567366 KH Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCSCC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000150567830 KH 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](CNC(=O)N2CCSC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000150568373 KH Annotated Mild O=C(O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCCNC(=O)c1ccc(F)cc1)c1ccccc1-2 ZINC000150571182 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[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 ZINC000150574445 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[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 ZINC000150574453 KH Annotated Mild CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)N(C)C(=O)OCc4ccccc4)ccc3N2)c(O)c2cccnc21 ZINC000150575607 KH Annotated Anodyne COc1ccc(C[C@H]2C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(Br)cc4OC)C[C@@H](C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000150577661 KH Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=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 ZINC000150581139 KH Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=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 ZINC000150581143 KH Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@@]2=O ZINC000150581151 KH Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@]2=O ZINC000150581156 KH Annotated Mild CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O ZINC000150584535 KH Annotated Mild COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC/C=C\COc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585825 KH Annotated Anodyne COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC/C=C\COc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585832 KH Annotated Anodyne COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC/C=C\COc2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585839 KH Annotated Anodyne COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC/C=C/COc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585875 KH Annotated Anodyne COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC/C=C/COc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585879 KH Annotated Anodyne COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC/C=C/COc2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 ZINC000150585883 KH Annotated Anodyne COc1cc2c(=O)c3c(NCCCN(C)CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c56)C4=O)ccc4c(=O)n(CCN(C)C)c(=O)n(c2cc1OC)c43 ZINC000150586011 KH Annotated Bother NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)CCCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1 ZINC000150588027 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NS(=O)(=O)c1cccc(CNC(=O)C23CC4C[C@H](C2)C2(OOC5(CCCCC5)O2)[C@H](C4)C3)c1 ZINC000150590978 KH Annotated Reactive O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NS(=O)(=O)c1cccc(CNC(=O)C23CC4C[C@@H](C2)C2(OOC5(CCCCC5)O2)[C@@H](C4)C3)c1 ZINC000150590984 KH Annotated Reactive CCN(c1cccc(C)c1)c1nc(-c2ccnc(-c3cn(CCOCCOCCOCCOCCOCCOCCN)nn3)c2)cs1 ZINC000150591558 KH Annotated Anodyne CC1=CC2=C(C(C)C)[C@H](O)C(O)=C(/C=N/N3CCN(CCO)CC3)[C@@H]2C(O)=C1c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/N3CCN(CCO)CC3)c2c1O ZINC000150592056 KH Annotated Mild CC1=CC2=C(C(C)C)[C@H](O)C(O)=C(/C=N/N3CCN(CCO)CC3)[C@H]2C(O)=C1c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/N3CCN(CCO)CC3)c2c1O ZINC000150592057 KH Annotated Mild CC1=CC2=C(C(C)C)[C@@H](O)C(O)=C(/C=N/N3CCN(CCO)CC3)[C@@H]2C(O)=C1c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/N3CCN(CCO)CC3)c2c1O ZINC000150592058 KH Annotated Mild CC1=CC2=C(C(C)C)[C@@H](O)C(O)=C(/C=N/N3CCN(CCO)CC3)[C@H]2C(O)=C1c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/N3CCN(CCO)CC3)c2c1O ZINC000150592061 KH 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@](C)(O)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000150592166 KH Annotated Anodyne COc1cc2cc(NC(=O)CC/C=C/CCC(=O)Nc3cc4cc(OC)c(O[C@H]5OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]5O)c(C)c4oc3=O)c(=O)oc2c(C)c1O[C@H]1OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]1O ZINC000150593573 KH Annotated Anodyne 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)[C@H](O)CO ZINC000150594108 KH Annotated Mild 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)[C@@H](O)CO ZINC000150594111 KH Annotated Mild 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)[C@H](O)CO ZINC000150594113 KH Annotated Mild 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)[C@@H](O)CO ZINC000150594114 KH Annotated Mild 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)[C@H](O)CO ZINC000150594116 KH Annotated Mild 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)[C@@H](O)CO ZINC000150594118 KH Annotated Mild CSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)NC(C)(C)c2ccccc2)c1 ZINC000150594199 KH Annotated Anodyne CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594208 KH Annotated Anodyne [N-]=[N+]=Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594218 KH Annotated Mild O=C(NC(c1ccccc1)c1ccccc1)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)o1 ZINC000150594337 KH Annotated Anodyne CC1(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3(C)OOC4(CCCCC4)OO3)CC2)OOC2(CCCCC2)OO1 ZINC000150595351 KH Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3cc(Br)cc(Br)c3)nn2)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000150596704 KH Annotated Mild COC1=C(O)[C@@H]2[C@H](CCN2C(=O)c2cc3c4c(c(O)c(OC)c3[nH]2)N(C(N)=O)CC4)c2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c21 ZINC000150596969 KH Annotated Mild COC1=C(O)[C@H]2[C@H](CCN2C(=O)c2cc3c4c(c(O)c(OC)c3[nH]2)N(C(N)=O)CC4)c2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c21 ZINC000150596970 KH Annotated Mild COC1=C(O)[C@@H]2[C@@H](CCN2C(=O)c2cc3c4c(c(O)c(OC)c3[nH]2)N(C(N)=O)CC4)c2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c21 ZINC000150596971 KH Annotated Mild COC1=C(O)[C@H]2[C@@H](CCN2C(=O)c2cc3c4c(c(O)c(OC)c3[nH]2)N(C(N)=O)CC4)c2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c21 ZINC000150596972 KH Annotated Mild 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@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000150596984 KH Annotated Anodyne in-man CC(C)(C)NC(=O)Nc1nc(Cl)cn(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O ZINC000150597092 KH Annotated Anodyne OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ncnc2c(Br)cc(Br)cc12)=N/Nc1ncnc2c(Br)cc(Br)cc12 ZINC000150597332 KH Annotated Mild OC[C@@H](O)[C@H](O)[C@@H](O)C(/C=N\Nc1ncnc2c(Br)cc(Br)cc12)=N/Nc1ncnc2c(Br)cc(Br)cc12 ZINC000150597335 KH Annotated Mild C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000150601080 KH Annotated Anodyne C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000150601085 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCC(F)(F)CCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601490 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)CCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601493 KH Annotated Anodyne 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(N)=O ZINC000150601909 KH Annotated Mild O=C1[C@H]2C(c3ccccc3[N+](=O)[O-])=NO[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON=C(c5ccccc5[N+](=O)[O-])[C@H]4C3=O)cc2)cc1 ZINC000150601965 KH Annotated Bother COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)N1CCN(c3ncccn3)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO ZINC000150602686 KH Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O ZINC000150602773 KH Annotated Mild CN(C)c1ccc(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 ZINC000150602775 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O ZINC000150602779 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Br)c4C3)CN2C1=O ZINC000150602783 KH 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(Cl)c4C3)CN2C1=O ZINC000150602836 KH Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO ZINC000150602844 KH Annotated Mild COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1 ZINC000150602933 KH Annotated Mild 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(N)=O ZINC000150602972 KH Annotated Mild CC1(C)[C@@H]2CC[C@]1(Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c3cc4cc(OCC5CCNCC5)ccc4[nH]3)C(=O)O)cc1)C(=O)C2 ZINC000150603221 KH Annotated Anodyne CC1(C)[C@H]2CC[C@@]1(Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c3cc4cc(OCC5CCNCC5)ccc4[nH]3)C(=O)O)cc1)C(=O)C2 ZINC000150603227 KH Annotated Anodyne 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)Cc3ccccc3)C(C)=C([C@@H]1C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000150603771 KH Annotated Mild C[C@@H]1CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)Cc2ccccc21 ZINC000150603925 KH Annotated Anodyne C[C@H]1CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)Cc2ccccc21 ZINC000150603927 KH 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)N3Cc4ccccc4C(C)(C)C3)CN2C1=O ZINC000150603929 KH Annotated Anodyne [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000150604858 KH Annotated Reactive [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000150604860 KH Annotated Reactive CCCCN(C)C(=O)[C@]1(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@H](C)[C@@H]2O)C1 ZINC000150605329 KH Annotated Clean O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O ZINC000150605870 KH Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O ZINC000150605872 KH Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O ZINC000150605875 KH Annotated Anodyne CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](OCc2ccccc2)/C=C\[C@@H]1C ZINC000150607687 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC(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 ZINC000150608612 KH Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609512 KH Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000150609515 KH Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)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 ZINC000150609573 KH Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)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 ZINC000150609577 KH Annotated Reactive C/C1=C\[C@@H](OC(=O)CCNC(=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 ZINC000150609939 KH Annotated Reactive CCN(CCOc1ccc2cc1Oc1cccc(c1)C[C@H]1C(=O)N(C)[C@@H](C2)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C)C(=O)N1C)c1ccccc1 ZINC000150610055 KH Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3ccccc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000150610388 KH Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3ccc(O)cc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000150610403 KH Annotated Mild COC(=O)[C@H]1[C@]2(c3ccc(OC)cc3)Oc3cc4c(c(OC)c3[C@@]1(O)[C@H](C(=O)N1CCC[C@H]1NC(=O)C(C)C)[C@H]2c1ccccc1)OCO4 ZINC000150611366 KH Annotated Anodyne COC(=O)[C@H]1[C@]2(c3ccc(OC)cc3)Oc3cc4c(c(OC)c3[C@@]1(O)[C@H](C(=O)N1CCC[C@@H]1NC(=O)C(C)C)[C@H]2c1ccccc1)OCO4 ZINC000150611367 KH Annotated Anodyne CO[C@@H]1[C@H]([C@H](CC(N)=O)NC(=O)[C@@H]2CC[C@H](Cc3ccc(Br)cc3)N2C(=O)Nc2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21 ZINC000150613048 KH Annotated Anodyne CO[C@@H]1[C@H]([C@H](CC(N)=O)NC(=O)[C@@H]2CC[C@@H](Cc3ccc(Br)cc3)N2C(=O)Nc2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21 ZINC000150613051 KH Annotated Anodyne COc1ccc2c(c1)[n+]([O-])c(C(=O)C/C(=N/NC(=O)c1ccccc1O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c(C)[n+]2[O-] ZINC000150625294 KH Annotated Reactive CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000150627121 KH Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000150627125 KH Annotated Anodyne O=C1[C@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON=C(c5cccc([N+](=O)[O-])c5)[C@H]4C3=O)cc2)cc1 ZINC000150632918 KH Annotated Bother CC(C)=CC/C=C(/C=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@]4(C)[C@@]3(O)C[C@H](O)[C@]12CO ZINC000153097681 KH Annotated Reactive CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000154493176 KH Annotated Mild CC(=O)Oc1ccc2cc1Oc1ccc(cc1)/C=C/C(=O)NCCCN(C(C)=O)CCCCNC(=O)/C=C/2 ZINC000154708598 KH Annotated Anodyne CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C(F)(F)F)cc21 ZINC000015935042 KH Annotated Anodyne COc1ccc(CCNc2ccc([C@@H](CC(N)=O)NC(=O)c3cc(OC)ccc3OC)cc2[N+](=O)[O-])cc1 ZINC000015935802 KH Annotated Bother COc1ccc(CCNc2ccc([C@H](CC(N)=O)NC(=O)c3cc(OC)ccc3OC)cc2[N+](=O)[O-])cc1 ZINC000015935803 KH Annotated Bother Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015936264 KH Annotated Clean Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015936265 KH Annotated Clean CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C ZINC000015936667 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C ZINC000015936673 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C ZINC000015936683 KH Annotated Anodyne NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000015937468 KH Annotated Bother NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000015937469 KH Annotated Bother COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c1 ZINC000015937555 KH Annotated Bother COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c1 ZINC000015937556 KH Annotated Bother Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCC(Br)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937557 KH Annotated Reactive Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCC(Br)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937558 KH Annotated Reactive CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000015942163 KH Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000015942165 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000015942167 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000015942169 KH Annotated Anodyne COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O ZINC000015952706 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/CCc2ccc(OC)c(OC)c2)C(=O)[C@@]31C ZINC000015956600 KH Annotated Mild O=C(CNC(=O)c1ccccc1F)NN=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccco1 ZINC000015974019 KH Annotated Anodyne aggregator O=C(CNC(=O)c1cccc(F)c1)NN=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccco1 ZINC000015974023 KH Annotated Anodyne aggregator CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000015974511 KH Annotated Mild CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000159943130 KH Annotated Anodyne COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000016052258 KH Annotated Anodyne CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](NCc4ccccc4)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000160318801 KH Annotated Clean COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC(C)=O)cc1Br)=NO2 ZINC000160828768 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=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)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000160896496 KH Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000161007030 KH 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](O)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000161522334 KH Annotated Mild CCCCCCCCCCN[C@@H]1C[C@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000161613020 KH Annotated Mild CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000161806538 KH Annotated Anodyne C=CCO[C@@H]1[C@@H](OC(=O)CC)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000161857399 KH Annotated Mild CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000162215652 KH 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)C(C)C ZINC000162430102 KH Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000162467015 KH Annotated Clean COc1cc([C@H]2OC[C@](O)(Cc3cc(OC)c(O)c(-c4cc(C[C@@]5(O)CO[C@H](c6ccc(O)c(OC)c6)[C@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000162536184 KH Annotated Anodyne COc1cc(C[C@@]2(O)CO[C@H](c3cc(OC)c(O)c(-c4cc([C@H]5OC[C@](O)(Cc6ccc(O)c(OC)c6)[C@@H]5CO)cc(OC)c4O)c3)[C@H]2CO)ccc1O ZINC000162536316 KH Annotated Anodyne C=CC[C@@H]1/C=C(/C)CCOC(=O)OC(=O)CCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000162647218 KH Annotated Reactive C=CC[C@H]1/C=C(/C)CCOC(=O)OC(=O)CCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000162647361 KH Annotated Reactive O=C1C[C@H]2[C@H](OC(=O)c3ccc(O)cc3)[C@H](OC(=O)c3ccc(O)cc3)[C@@](COC(=O)c3ccc(O)cc3)(OC(=O)c3ccc(O)cc3)[C@H]2CO1 ZINC000162734054 KH Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)Cc2ccccc2)[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)C[C@H]3O[C@]132 ZINC000162991144 KH Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4c(-c5cc(OC)c(O)c6c5C[C@H]5[C@H]7C[C@H](OC)C(=O)C[C@@]67CCN5C)cc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000163107843 KH 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)NS(=O)(=O)C1CC1 ZINC000163130900 KH Annotated Mild 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)NS(=O)(=O)C1CC1 ZINC000163225567 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000163237188 KH 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)NS(=O)(=O)C1CC1 ZINC000163254628 KH Annotated Mild CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C ZINC000163274054 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000163281543 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)OCCOCCN3CCNCC3)C2)cs1 ZINC000163342239 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)OCCOCCN3CCNCC3)C2)cs1 ZINC000163342368 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3ccccc3)n2)c1OC ZINC000163361036 KH Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3ccccc3)n2)c1OC ZINC000163361175 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000163367453 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000163367591 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000163367715 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000163367841 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000163375008 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000163375137 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cs1 ZINC000163382562 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cs1 ZINC000163382696 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CO)CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)cs1 ZINC000163383094 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CO)CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)cs1 ZINC000163383212 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(C)C)cs1 ZINC000163384074 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(C)C)cs1 ZINC000163384185 KH Annotated Mild COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000163386011 KH Annotated Mild COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000163386129 KH 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)N[C@@H]2CCCCNC2=O)cc1 ZINC000163391489 KH 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)N[C@@H]2CCCCNC2=O)cc1 ZINC000163391599 KH 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)N[C@H]2CCCCNC2=O)cc1 ZINC000163391689 KH 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)N[C@H]2CCCCNC2=O)cc1 ZINC000163391786 KH 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)N2CCCNCC2)cc1 ZINC000163391907 KH 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)N2CCCNCC2)cc1 ZINC000163392026 KH 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)NCCCN2CCN(C)CC2)cc1 ZINC000163392904 KH 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)NCCCN2CCN(C)CC2)cc1 ZINC000163393013 KH 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)OCCN(C)C)cc1 ZINC000163393742 KH 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)OCCN(C)C)cc1 ZINC000163393830 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2N)cs1 ZINC000163396902 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2N)cs1 ZINC000163397015 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2ccco2)cs1 ZINC000163398421 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2ccco2)cs1 ZINC000163398525 KH Annotated Mild NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2CCCN1CCOCC1 ZINC000163400202 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000163400911 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000163400996 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCCCN(C)C)cs1 ZINC000163401199 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCCCN(C)C)cs1 ZINC000163401297 KH Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000163401454 KH Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000163401520 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCc2ccccn2)cs1 ZINC000163402617 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCc2ccccn2)cs1 ZINC000163402730 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)/N=C1/NC(=CS1)CC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000163423708 KH 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](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1 ZINC000163448716 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163474322 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163474442 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC ZINC000163504838 KH Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC ZINC000163504955 KH Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000163505109 KH Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000163505219 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCC2CCCCC2)cc1 ZINC000163506334 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCC2CCCCC2)cc1 ZINC000163506433 KH Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000163507976 KH Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000163508084 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000163509078 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)NCCC2=CCCCC2)cc1 ZINC000163509166 KH Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163515528 KH Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163515637 KH Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCCCN(C)C)cc1 ZINC000163515774 KH Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCCCN(C)C)cc1 ZINC000163515890 KH Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000163516029 KH Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000163516140 KH Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3cccc(OC)c3OC)cs2)c1 ZINC000163518120 KH Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3cccc(OC)c3OC)cs2)c1 ZINC000163518227 KH Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163518372 KH Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163518472 KH Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163521868 KH Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163521972 KH Annotated Mild COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC ZINC000163524462 KH Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC ZINC000163524594 KH Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000163524731 KH Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000163524849 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCC2CCCCC2)cc1 ZINC000163526019 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCC2CCCCC2)cc1 ZINC000163526136 KH Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000163527795 KH Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000163527906 KH Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163530671 KH Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163530783 KH Annotated Mild COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(Nc3ccccc3)n2)c1OC ZINC000163533171 KH Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2csc(Nc3ccccc3)n2)c1OC ZINC000163533261 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(Nc3ccccc3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163535185 KH Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(Nc3ccccc3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163535309 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCOCCN(C)C)co2)cc1 ZINC000163583408 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCOCCN(C)C)co2)cc1 ZINC000163583539 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCc2ccc(C(=O)OCCN(CCN)CCO)cc2)cs1 ZINC000163590115 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN(C)C)cs1 ZINC000163590357 KH Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN(C)C)cs1 ZINC000163590494 KH 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)OCCOCCN(C)C)cc1 ZINC000163592266 KH 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)OCCOCCN(C)C)cc1 ZINC000163592392 KH 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(C)CC ZINC000163696404 KH Annotated Mild CN1C(=N)N(C)C2(C1=O)[C@H](c1c[nH]c3cc(Br)ccc13)C1(C(=O)N=C(N)N1C)[C@H]2c1c[nH]c2cc(Br)ccc12 ZINC000163751283 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1(C)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000163764686 KH Annotated Mild COc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1-n1cccn1 ZINC000163936138 KH 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@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000163977521 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000164188972 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000164189101 KH Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000164217271 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000164217409 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000164217534 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000164217659 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164231029 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164231149 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164231246 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164231360 KH Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CSCc2ccccc2)cc1 ZINC000164236975 KH Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CSCc2ccccc2)cc1 ZINC000164237087 KH Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CSCc2ccccc2)cc1 ZINC000164237200 KH Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CSCc2ccccc2)cc1 ZINC000164237320 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCSC)C(=O)N2 ZINC000164238835 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCSC)C(=O)N2 ZINC000164238952 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCSC)C(=O)N2 ZINC000164239068 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCSC)C(=O)N2 ZINC000164239189 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCCC1 ZINC000164273128 KH 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)N1CCCC1 ZINC000164273900 KH 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]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000164274263 KH Annotated Anodyne CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O ZINC000164528615 KH Annotated Anodyne in-man O=C(NCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164550031 KH Annotated Anodyne O=C(NCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164550165 KH Annotated Anodyne O=C(NCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164550302 KH Annotated Anodyne O=C(NCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 ZINC000164550440 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000164605989 KH 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)N1CCCC1 ZINC000164614292 KH Annotated Mild COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCCNC(=O)OCc2ccccc2)cc1 ZINC000164615427 KH Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1 ZINC000164615548 KH Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCCNC(=O)OCc2ccccc2)cc1 ZINC000164615675 KH Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1 ZINC000164615777 KH 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)Cc1ccncc1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000164616381 KH 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]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000164620038 KH Annotated Anodyne C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1)c1ccc2c(c1)OCCO2 ZINC000164795046 KH Annotated Anodyne C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1)c1ccc2c(c1)OCCO2 ZINC000164795162 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164857513 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164857635 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164857764 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164857874 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000164903550 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000164903677 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000164903785 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000164903905 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164904028 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164904143 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164904269 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000164904388 KH Annotated Anodyne CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000164960062 KH Annotated Anodyne COC(=O)[C@H](O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)/C=C/c5ccccc5)[C@@H]4CC1)[C@H]32 ZINC000164987282 KH Annotated Anodyne COc1cc(/C=C2\CN(C)CC3=C2NC(=S)N[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000016958654 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000165023226 KH Annotated Mild Cc1ncc(Cn2nc(I)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)s1 ZINC000165063321 KH Annotated Anodyne CC(C)[C@H]1CN(CC2CCN(C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 ZINC000165200412 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165232639 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165232754 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165232881 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165232999 KH Annotated Anodyne CNC(=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 ZINC000165417360 KH Annotated Anodyne CNC(=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 ZINC000165417480 KH Annotated Anodyne CNC(=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 ZINC000165417626 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165535101 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165535232 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165535380 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165535496 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165583966 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165584095 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000165597024 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000165597134 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000165597261 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000165597392 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165614913 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165615055 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165627109 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165627236 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165627327 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165627451 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165639764 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165639864 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165639944 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165640069 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165640536 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165640671 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165640800 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165640933 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165651692 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165651822 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165651929 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165652052 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165654318 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165654445 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165654587 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165654710 KH 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)NCCCOC)cc21 ZINC000165664953 KH 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)NCCCOC)cc21 ZINC000165665081 KH 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)NCCCOC)cc21 ZINC000165665213 KH 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)NCCCOC)cc21 ZINC000165665339 KH 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)NCCCN3CCCC3)cc21 ZINC000165666494 KH 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)NCCCN3CCCC3)cc21 ZINC000165666615 KH 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)NCCCN3CCCC3)cc21 ZINC000165666732 KH 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)NCCCN3CCCC3)cc21 ZINC000165666862 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165703810 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165703939 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165704061 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165704185 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165704323 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165704442 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165704571 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165704715 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000165711251 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000165711377 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000165711525 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000165711651 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000165712296 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000165712430 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000165712547 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000165712675 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165719103 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165719232 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165719341 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165719473 KH 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)NCCCN3CCCC3=O)cc21 ZINC000165721692 KH 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)NCCCN3CCCC3=O)cc21 ZINC000165721840 KH 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)NCCCN3CCCC3=O)cc21 ZINC000165721986 KH 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)NCCCN3CCCC3=O)cc21 ZINC000165722066 KH 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)N3CCN(c4ncccn4)CC3)cc21 ZINC000165722210 KH 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)N3CCN(c4ncccn4)CC3)cc21 ZINC000165722334 KH 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)N3CCN(c4ncccn4)CC3)cc21 ZINC000165722453 KH 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)N3CCN(c4ncccn4)CC3)cc21 ZINC000165722571 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000165734931 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000165735059 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000165735206 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000165735325 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000165735453 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000165735588 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165739601 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165739720 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165747928 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165748042 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165748161 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165748287 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165748415 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165748554 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165751027 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165751160 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165751281 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165751403 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165751813 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165751933 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165756323 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165756463 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165756589 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165756727 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165764672 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165764795 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165764928 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165765038 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165765448 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165765596 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165770380 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165770514 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165770648 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165770774 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000165772120 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000165772231 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000165772281 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000165772374 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165773815 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000165773949 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165774095 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000165774224 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000165778304 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)c1 ZINC000165778419 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000165778537 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)c1 ZINC000165778660 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000165780425 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 ZINC000165780553 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165784953 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165785083 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165785213 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000165785343 KH Annotated Anodyne CC(=O)O[C@]12[C@H]3O[C@@]4(O)CC[C@@]5(C)[C@H](c6ccoc6)O[C@]6(C(C)C)C[C@H]5[C@@]4(O[C@]1(O)C(C)=CC3(C)C)[C@@H]2O6 ZINC000166158699 KH Annotated Anodyne CCC(=O)[C@@H](C)[C@@H]1O[C@@]2(O[C@@](O)([C@H](C)c3oc(C)c(C)c(=O)c3C)[C@H](C)[C@H](O)[C@@H]2C)[C@@H](C)C(=O)[C@H]1C ZINC000166191570 KH Annotated Anodyne CN(C)C(=O)CCNC(=O)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000166523793 KH Annotated Anodyne CN(C)C(=O)CCNC(=O)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000166523912 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc(n2)[C@H](Cc2cncn2C)NC(=O)c2csc1n2 ZINC000166587807 KH Annotated Anodyne CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2cccc(F)c2F)=C1 ZINC000166944776 KH Annotated Anodyne CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2cccc(F)c2F)=C1 ZINC000166944882 KH Annotated Anodyne COc1ccc(C(=O)NC2=CC([C@@H](CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)=CCC2)c(F)c1 ZINC000166970263 KH Annotated Anodyne COc1ccc(C(=O)NC2=CC([C@H](CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)=CCC2)c(F)c1 ZINC000166970372 KH Annotated Anodyne CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@@H](O)c2cc(C3CC3)n[nH]2)c1 ZINC000166973797 KH Annotated Anodyne CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@@H](O)c2cc(C3CC3)n[nH]2)c1 ZINC000166973909 KH Annotated Anodyne CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@H](O)c2cc(C3CC3)n[nH]2)c1 ZINC000166974015 KH Annotated Anodyne CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@H](O)c2cc(C3CC3)n[nH]2)c1 ZINC000166974132 KH Annotated Anodyne CN(C)CCNC(=O)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000166984641 KH Annotated Anodyne CN(C)CCNC(=O)C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000166984743 KH Annotated Anodyne CN(C)CCCO[C@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1 ZINC000167003629 KH Annotated Anodyne CN(C)CCCO[C@@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1 ZINC000167003712 KH Annotated Anodyne C=CC[C@@H](/C=C/NC(=O)C1=CCCC(OCCCN(C)C)=C1)CNc1ncnc2c(C(N)=O)cccc12 ZINC000167030205 KH Annotated Mild C=CC[C@H](/C=C/NC(=O)C1=CCCC(OCCCN(C)C)=C1)CNc1ncnc2c(C(N)=O)cccc12 ZINC000167030315 KH Annotated Mild CCN(CC)CCO[C@H]1C=CC([C@@H](O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1 ZINC000167030962 KH Annotated Anodyne CCN(CC)CCO[C@@H]1C=CC([C@@H](O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1 ZINC000167031069 KH Annotated Anodyne CCN(CC)CCO[C@H]1C=CC([C@H](O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1 ZINC000167031180 KH Annotated Anodyne CCN(CC)CCO[C@@H]1C=CC([C@H](O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1 ZINC000167031292 KH Annotated Anodyne CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2c(F)cccc2F)=C1 ZINC000167034647 KH Annotated Anodyne CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2c(F)cccc2F)=C1 ZINC000167034762 KH Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000167290892 KH Annotated Mild CC(C)(O)CNC(=O)CCNC(=O)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167313610 KH Annotated Anodyne CC(C)(O)CNC(=O)CCNC(=O)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167313718 KH Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C5CCN(C)CC5)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167324553 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167382981 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4ccnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167410770 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167434559 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167436082 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(C(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167437397 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167439045 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN4CCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167439656 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCC#N)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167441894 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(CN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000167457006 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4cc(C)no4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167461317 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H](C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167463396 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H](C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167463481 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464388 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464481 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464593 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464705 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CC(=O)CO4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167465068 KH Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CN(C)C4)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167479334 KH Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CN(C)C4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167479955 KH Annotated Mild O=C(NC[C@@H]1CCCN1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167613060 KH Annotated Anodyne O=C(NC[C@@H]1CCCN1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167613175 KH Annotated Anodyne O=C(NC[C@H]1CCCN1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167613284 KH Annotated Anodyne O=C(NC[C@H]1CCCN1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167613395 KH Annotated Anodyne CCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000167897304 KH Annotated Mild O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1 ZINC000167970930 KH Annotated Anodyne N#Cc1ccc2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]c2c1 ZINC000167971802 KH Annotated Mild CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)[nH]n4)c3)sc2C1 ZINC000167975252 KH 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)OCCCCC/C=C\c1cc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000167998457 KH Annotated Mild NC(=O)c1cccc2c(N[C@@H](CO)c3cccc(N[C@@H](O)c4ccc(Br)cc4)c3)ncnc12 ZINC000168071838 KH Annotated Anodyne NC(=O)c1cccc2c(N[C@H](CO)c3cccc(N[C@@H](O)c4ccc(Br)cc4)c3)ncnc12 ZINC000168071949 KH Annotated Anodyne NC(=O)c1cccc2c(N[C@@H](CO)c3cccc(N[C@H](O)c4ccc(Br)cc4)c3)ncnc12 ZINC000168072059 KH Annotated Anodyne NC(=O)c1cccc2c(N[C@H](CO)c3cccc(N[C@H](O)c4ccc(Br)cc4)c3)ncnc12 ZINC000168072159 KH Annotated Anodyne CN(C)CCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)c2c1 ZINC000168191493 KH Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2)C(C)C)ccc1OC ZINC000168248831 KH Annotated Anodyne CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1 ZINC000168643485 KH Annotated Mild N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(OCC(F)(F)F)cc4Cl)C3)n1)CN(CC(F)(F)F)C2 ZINC000168656385 KH 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)NC1CC1 ZINC000168660111 KH 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)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168758123 KH 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]1CCCN1C1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168763730 KH 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)CCOCC1)C1(C)CCCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000168785079 KH Annotated Mild COC(=O)[C@H](CCC(=O)OC[C@@H](O)CO)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1 ZINC000168883863 KH Annotated Anodyne COC(=O)[C@H](CCC(=O)OC[C@H](O)CO)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1 ZINC000168884039 KH 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]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC ZINC000169010096 KH 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)N1CCCC1 ZINC000169032925 KH 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]1CCCCN1CCF)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169037850 KH 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)N1CCCC1 ZINC000169040177 KH 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)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169044244 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169051489 KH 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)N1CCCC1 ZINC000169052143 KH 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)c1cccnc1N(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169052534 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]1CCCCO1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169080507 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H]1CCCCO1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169080675 KH 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)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169099455 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](Nc1cccnc1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169129208 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1cccnc1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169129291 KH 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)CN1CCc3ccccc3C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169137917 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169143621 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCN1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169143706 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169168478 KH 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)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169251291 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C(C)C ZINC000169283055 KH Annotated Mild COC1=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC(=O)[C@]3(O)[C@H](C)[C@H](CCC(C)C)O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)[C@@H]2C1 ZINC000169289436 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](O)[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 ZINC000169289516 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000169289517 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](O)[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 ZINC000169289518 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000169289519 KH 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@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169289533 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](CNC)C5)ncnc43)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169289668 KH 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](CCN2CCN(C)CC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289810 KH 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](CCN2CCN(C)CC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289811 KH 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](CCN2CCN(C)CC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289812 KH 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)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289822 KH 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)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289823 KH 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)C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289824 KH Annotated Mild CCNCC[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000169289892 KH Annotated Mild CCNCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000169289893 KH Annotated Mild CCNCC[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000169289894 KH Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](CC#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169290153 KH 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)CCNC2=O)cc1 ZINC000169290167 KH 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)CCNC2=O)cc1 ZINC000169290168 KH Annotated Reactive CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169290711 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169290712 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000169290713 KH Annotated Mild O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@@H](COS(=O)(=O)Cc2ccccc2)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 ZINC000169291030 KH Annotated Mild O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@H](COS(=O)(=O)Cc2ccccc2)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 ZINC000169291031 KH 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@@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 ZINC000169291114 KH 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@@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 ZINC000169291115 KH 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@@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 ZINC000169291116 KH 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@@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 ZINC000169291117 KH Annotated Anodyne O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN2C[C@]13[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1[C@]31C(=O)c3ccccc3[C@@]21O ZINC000169291143 KH Annotated Mild O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN2C[C@]13[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1[C@]31C(=O)c3ccccc3[C@]21O ZINC000169291144 KH Annotated Mild C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169291270 KH Annotated Anodyne C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000169291271 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC(C1)OCCC/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291300 KH Annotated Mild CO[C@@H]1[C@]2(O)C(=O)N3/C=C/C(C)(C)c4[nH]c5ccccc5c4C=C3C(=O)N2[C@]23[C@H](C)C(C)(C)N2c2ccccc2[C@]13O ZINC000169291454 KH Annotated Anodyne Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc(O[C@@H]2C[C@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O[C@H]6CC[C@H](O)[C@H](C)O6)[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](O)[C@@H](C)O2)c(O)c1C3=O ZINC000169291455 KH Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1COC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291471 KH 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]1COC[C@H]1CCC/C=C\c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291736 KH Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cccc3ccccc23)/C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169291750 KH Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cccc3ccccc23)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169291751 KH Annotated Mild CCC[C@@H](CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@@H](C)CC)(C1=O)C3=O ZINC000169291766 KH Annotated Mild CCC[C@H](CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@@H](C)CC)(C1=O)C3=O ZINC000169291767 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CC[C@H](O)C(=O)/C(C)=C/[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169291777 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CC[C@H](O)C(=O)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169291778 KH Annotated Mild C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(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 ZINC000169291801 KH Annotated Mild C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(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 ZINC000169291803 KH Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169291979 KH 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(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169292101 KH Annotated Mild C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1 ZINC000169292187 KH Annotated Anodyne C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(/C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1 ZINC000169292188 KH Annotated Anodyne CCC(=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 ZINC000169292519 KH Annotated Mild in-man C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169292689 KH Annotated Mild C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000169292779 KH Annotated Anodyne C[C@@H]1[C@@H](N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000169293120 KH Annotated Clean C[C@H]1[C@@H](N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000169293121 KH Annotated Clean C[C@@H]1[C@H](N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000169293122 KH Annotated Clean C[C@H]1[C@H](N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000169293124 KH Annotated Clean O=C(C[C@@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169293296 KH Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](O)C(=O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169293336 KH Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169293337 KH Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169293338 KH Annotated Mild COc1ccc(N2C(=O)[C@H]3C4C=CC(c5ccccc5)([C@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]42)cc1 ZINC000169293546 KH Annotated Anodyne COc1ccc(N2C(=O)[C@H]3C4C=CC(c5ccccc5)([C@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1 ZINC000169293547 KH Annotated Anodyne COc1ccc(N2C(=O)[C@H]3C4C=CC(c5ccccc5)([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]42)cc1 ZINC000169293548 KH Annotated Anodyne C=C(C)[C@]12O[C@@]34/C=C\CCCCCCCCCCC[C@H](C)[C@H]5[C@H](C)C(=O)[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]2O)[C@H]56 ZINC000169293601 KH Annotated Mild C=C(C)[C@]12O[C@@]34/C=C/CCCCCCCCCCC[C@H](C)[C@H]5[C@H](C)C(=O)[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]2O)[C@H]56 ZINC000169293603 KH Annotated Mild C=C(C)[C@]12O[C@@]34/C=C\CCCCCCCCCCC[C@@H](C)[C@H]5[C@H](C)C(=O)[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]2O)[C@H]56 ZINC000169293605 KH Annotated Mild C=C(C)[C@]12O[C@@]34/C=C/CCCCCCCCCCC[C@@H](C)[C@H]5[C@H](C)C(=O)[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]2O)[C@H]56 ZINC000169293607 KH Annotated Mild CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169293692 KH Annotated Anodyne O=C(C[C@@H]1C/C=C/C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCCNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000169293743 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C/[C@H]2C)cc1 ZINC000169293839 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1 ZINC000169293840 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C/[C@H]2C)cc1 ZINC000169293841 KH 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169294003 KH Annotated Anodyne COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@@](O)(/C(C)=N\N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000169294046 KH Annotated Mild COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000169294047 KH Annotated Mild COc1cccc2c1C(=O)[C@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@@](O)(/C(C)=N\N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000169294048 KH Annotated Mild COc1cccc2c1C(=O)[C@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000169294049 KH Annotated Mild 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(=O)[C@@H](C)/C=C\C1(C)C ZINC000169294826 KH 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(=O)[C@@H](C)/C=C/C1(C)C ZINC000169294827 KH 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(=O)[C@@H](C)/C=C\C1(C)C ZINC000169294828 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)N[C@H](C)CCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169294994 KH Annotated Mild C/C1=C\[C@@H](O[C@@H]2CCCCO2)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 ZINC000169294998 KH Annotated Reactive C/C1=C/[C@@H](O[C@@H]2CCCCO2)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 ZINC000169294999 KH Annotated Reactive C/C1=C/[C@@H](O[C@@H]2CCCCO2)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 ZINC000169295000 KH Annotated Reactive CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@]3(C)C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)cccc12 ZINC000169295028 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@]3(C)C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)cccc12 ZINC000169295029 KH Annotated Anodyne CCOC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295140 KH Annotated Reactive CCOC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295141 KH Annotated Reactive CCOC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295142 KH Annotated Reactive CCOC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295143 KH Annotated Reactive O=C1OCC/C=C\CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)(O)O)c21 ZINC000169295398 KH Annotated Mild O=C1OCC/C=C\CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)(O)O)c21 ZINC000169295399 KH Annotated Mild O=C1OCC/C=C/CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)(O)O)c21 ZINC000169295400 KH Annotated Mild CC(=O)Oc1cc(OS(=O)(=O)O)cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(-c4cc(O)cc(OS(=O)(=O)O)c4)nc4ccccc4c3=O)nn2)c1 ZINC000169295424 KH Annotated Anodyne CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@@H](N)C5)cc(C(=O)O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl ZINC000169295627 KH 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)cc1C ZINC000169295628 KH 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)cc1C ZINC000169295629 KH 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)cc1C ZINC000169295630 KH 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)cc1C ZINC000169295631 KH Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1C[C@H]31 ZINC000169296030 KH Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000169296031 KH Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000169296032 KH Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000169296033 KH Annotated Anodyne CC[C@]1(NC(=O)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 ZINC000169296231 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C\Cc4ccccc4C(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169296242 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C/Cc4ccccc4C(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169296243 KH Annotated Anodyne CC[C@]1(NC(N)=S)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 ZINC000169296251 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C\OCc4ccccc4C(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169296427 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C/OCc4ccccc4C(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169296428 KH Annotated Anodyne C=C(C)[C@@]12O[C@]3(/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 ZINC000169296587 KH Annotated Mild CO[C@@H]1[C@H](O[C@H]2[C@H](OC(C)=O)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](OC)[C@@H]1OC ZINC000169296961 KH Annotated Anodyne CCCCC[C@@H]1O[C@H]2C3=C(C(=O)[C@@]4(C/C=C(\C)C(=O)O)O[C@H]4[C@H]3O)[C@H]1[C@@H]1[C@@H](CCCCC)OC=C3C(=O)[C@@H]4O[C@]4(C/C=C(\C)C(=O)O)C(=O)[C@]321 ZINC000169297460 KH Annotated Mild CCCCC[C@H]1OC=C2C(=O)[C@@H]3O[C@]3(C/C=C(\C)C(=O)O)C(=O)[C@@]23[C@H]2O[C@H](CCCCC)[C@@H](C4=C2[C@H](O)[C@@H]2O[C@]2(C/C=C(\C)C(=O)O)C4=O)[C@H]13 ZINC000169297461 KH Annotated Mild CCCCC[C@@H]1O[C@H]2C3=C(C(=O)[C@@]4(C/C=C(\C)C(=O)O)O[C@H]4[C@H]3O)[C@@H]1[C@@H]1[C@@H](CCCCC)OC=C3C(=O)[C@@H]4O[C@]4(C/C=C(\C)C(=O)O)C(=O)[C@]321 ZINC000169297464 KH Annotated Mild CCCCC[C@H]1O[C@H]2C3=C(C(=O)[C@@]4(C/C=C(\C)C(=O)O)O[C@H]4[C@H]3O)[C@@H]1[C@@H]1[C@@H](CCCCC)OC=C3C(=O)[C@@H]4O[C@]4(C/C=C(\C)C(=O)O)C(=O)[C@]321 ZINC000169297466 KH 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](O)NC1=O ZINC000169297635 KH 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](O)NC1=O ZINC000169297636 KH 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](O)NC1=O ZINC000169297637 KH 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](O)NC1=O ZINC000169297638 KH Annotated Mild CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@@H]1OC ZINC000169297779 KH Annotated Anodyne COC1(O[C@@H]2/C=C(\C)CC[C@]3(CC(=O)N[C@H](C)c4nc(cs4)/C=C\C=C/C2=O)[S@@](=O)SC(=O)[C@]3(C)O)CCOCC1 ZINC000169298238 KH Annotated Reactive COC1(O[C@@H]2/C=C(/C)CC[C@]3(CC(=O)N[C@H](C)c4nc(cs4)/C=C\C=C/C2=O)[S@@](=O)SC(=O)[C@]3(C)O)CCOCC1 ZINC000169298239 KH Annotated Reactive COC1(O[C@@H]2/C=C(\C)CC[C@]3(CC(=O)N[C@H](C)c4nc(cs4)/C=C/C=C\C2=O)[S@@](=O)SC(=O)[C@]3(C)O)CCOCC1 ZINC000169298240 KH Annotated Reactive COC1(O[C@@H]2/C=C(/C)CC[C@]3(CC(=O)N[C@H](C)c4nc(cs4)/C=C/C=C\C2=O)[S@@](=O)SC(=O)[C@]3(C)O)CCOCC1 ZINC000169298242 KH Annotated Reactive CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@@H]65)c(C(=O)O)c4)cc3)=N[C@@H]2N(CCC)C1=O ZINC000169298265 KH Annotated Mild CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)OC(C)=O ZINC000169298638 KH Annotated Reactive CC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)OC(C)=O ZINC000169298639 KH Annotated Reactive CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)OC(C)=O ZINC000169298641 KH Annotated Reactive CC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)OC(C)=O ZINC000169298642 KH Annotated Reactive CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000169298698 KH Annotated Anodyne COC(=O)C[C@H]1[C@@]2(C)[C@@]34C[C@@]1(C)[C@@H](OC(=O)C(C)C)[C@@]3(O)[C@H](OC(C)=O)[C@]13O[C@@](C)(O4)O[C@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H](c2ccoc2)OC(=O)/C(=C(\O)C(C)C)[C@H]31 ZINC000169298752 KH Annotated Anodyne COC(=O)C[C@@H]1[C@@]2(C)[C@@]34C[C@@]1(C)[C@@H](OC(=O)C(C)C)[C@@]3(O)[C@H](OC(C)=O)[C@]13O[C@@](C)(O4)O[C@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H](c2ccoc2)OC(=O)/C(=C(\O)C(C)C)[C@H]31 ZINC000169298753 KH Annotated Anodyne COC(=O)C[C@@H]1[C@]2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H](OC(C)=O)[C@]3(O)[C@@H]2OC(=O)C(C)C)[C@H]2/C(=C(/O)C(C)C)C(=O)O[C@H](c3ccoc3)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]6(O5)[C@@]14C ZINC000169298755 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H](OC(C)=O)[C@]3(O)[C@@H]2OC(=O)C(C)C)[C@H]2/C(=C(/O)C(C)C)C(=O)O[C@H](c3ccoc3)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]6(O5)[C@@]14C ZINC000169298756 KH Annotated Anodyne OCCN(CC[C@]12O[C@@]3(CCN(CCO)Cc4ccccc4)[C@@H]4[C@@H]5[C@H]([C@@H]6C[C@@H]5[C@@H]3[C@@H]61)[C@@H]42)Cc1ccccc1 ZINC000169299104 KH Annotated Anodyne OCCN(CC[C@@]12O[C@@]3(CCN(CCO)Cc4ccccc4)[C@@H]4[C@@H]5[C@H]([C@@H]6C[C@@H]5[C@@H]3[C@@H]61)[C@@H]42)Cc1ccccc1 ZINC000169299105 KH Annotated Anodyne O=C1OCC/C=C\CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(OP(=O)(O)O)cc(O)c21 ZINC000169299140 KH Annotated Mild O=C1OCC/C=C\CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(OP(=O)(O)O)cc(O)c21 ZINC000169299141 KH Annotated Mild O=C1OCC/C=C/CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(OP(=O)(O)O)cc(O)c21 ZINC000169299142 KH 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](C(C)(C)C)COC1=O ZINC000169299385 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)c1 ZINC000169299465 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)c1 ZINC000169299466 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1 ZINC000169299467 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1 ZINC000169299468 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@H](OCCCCCCNC(=O)CCCCC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(O[C@]3(CS2)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O3)[C@H]1OC(C)=O ZINC000169299744 KH Annotated Reactive CC1=C[C@@H]2[C@@H]3C(=O)N(NC(=S)Nc4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C[C@@H]2C(C)C ZINC000169300152 KH Annotated Anodyne CC1=C[C@H]2[C@@H]3C(=O)N(NC(=S)Nc4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C[C@@H]2C(C)C ZINC000169300153 KH Annotated Anodyne CC1=C[C@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000169300154 KH Annotated Anodyne CC1=C[C@@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]21 ZINC000169300155 KH Annotated Anodyne COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(OC(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000169300184 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCCN2CCC[C@@H](C)C2)[C@@H]4C(=O)NC2CCCCC2)cc1 ZINC000169300707 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCCN2CCC[C@@H](C)C2)[C@@H]4C(=O)NC2CCCCC2)cc1 ZINC000169300708 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCC[C@@H](C)C4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1 ZINC000169300709 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169300830 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169300831 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169300832 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169300833 KH Annotated Anodyne CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1 ZINC000169300958 KH Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1 ZINC000169300959 KH Annotated Anodyne CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 ZINC000169301164 KH Annotated Anodyne CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 ZINC000169301167 KH Annotated Anodyne CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 ZINC000169301168 KH Annotated Anodyne CC[C@]1(NC(=O)N2CCN(C)CC2)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 ZINC000169301230 KH Annotated Anodyne CO[C@H]1[C@@H](OC(=O)c2ccco2)[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 ZINC000169301419 KH Annotated Mild CO[C@H]1[C@@H](OC(=O)c2ccco2)[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 ZINC000169301422 KH Annotated Mild CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169301687 KH Annotated Anodyne OC[C@H](O)[C@@H](O)[C@@H](O)COC/C=C/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 ZINC000169301781 KH Annotated Mild OC[C@H](O)[C@H](O)[C@@H](O)COC/C=C/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 ZINC000169301782 KH Annotated Mild CCOC(=O)[C@@H]1[C@H](c2c[nH]c3ccccc23)N(N=O)[C@H](c2c[nH]c3ccccc23)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169301830 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2c[nH]c3ccccc23)N(N=O)[C@@H](c2c[nH]c3ccccc23)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169301831 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2c[nH]c3ccccc23)N(N=O)[C@@H](c2c[nH]c3ccccc23)[C@H](C(=O)OCC)S1(=O)=O ZINC000169301832 KH 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[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169301834 KH 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[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169301835 KH 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[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169301836 KH 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[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169301837 KH 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)CCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169301959 KH 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)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169301960 KH 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)CCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169301961 KH Annotated Mild COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@@H]2OC(=O)C(C)C ZINC000169301970 KH Annotated Anodyne in-vitro C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169302047 KH Annotated Anodyne C[C@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169302048 KH Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169302049 KH Annotated Anodyne C[C@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169302050 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)O[C@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 ZINC000169302068 KH Annotated Bother CC(=O)O[C@H]1[C@@H](C)O[C@@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169302071 KH Annotated Bother CC(=O)O[C@H]1[C@H](C)O[C@@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169302072 KH Annotated Bother O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/C[C@@H]1Cc1ccc(F)cc1 ZINC000169302119 KH Annotated Anodyne CC(=O)O[C@H]1C=CC(=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@]132 ZINC000169302253 KH 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@@H](OS(=O)(=O)O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169302257 KH Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169302258 KH Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](N=[N+]=[N-])CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000169302264 KH Annotated Clean O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000169302935 KH 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]2c2ccccc2)cc1 ZINC000169303395 KH Annotated Anodyne CCN1CCN([C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CCN(CC)CC2)CC1 ZINC000169303760 KH Annotated Bother CCN1CCN([C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CCN(CC)CC2)CC1 ZINC000169303761 KH Annotated Bother CCN1CCN([C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CCN(CC)CC2)CC1 ZINC000169303762 KH Annotated Bother COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000169303948 KH Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000169303951 KH Annotated Anodyne CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C ZINC000169304562 KH Annotated Anodyne CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@@H]1C ZINC000169304564 KH Annotated Anodyne CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@@H]1C ZINC000169304565 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000169304611 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000169304614 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000169304617 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000169304619 KH Annotated Anodyne CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(OC)cc2)C3=N1 ZINC000169304639 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(OC)cc2)C3=N1 ZINC000169304640 KH Annotated Mild O=C(c1ccccc1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169304652 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169304654 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@]23O[C@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169304656 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 ZINC000169304658 KH Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)C1=O ZINC000169304742 KH Annotated Anodyne COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCc3ccccn3)CC(C(=O)N3CCCCCC3)=C2C)cc1 ZINC000169305026 KH Annotated Anodyne COc1ccc(CN2C(=O)[C@H](CC(=O)NCCc3ccccn3)CC(C(=O)N3CCCCCC3)=C2C)cc1 ZINC000169305027 KH Annotated Anodyne CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(Br)c3)c2[C@@H]1CCO ZINC000169305107 KH Annotated Anodyne CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](OCc2ccccc2)/C=C\[C@@H]1C ZINC000169305577 KH Annotated Anodyne CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](OCc2ccccc2)/C=C/[C@@H]1C ZINC000169305578 KH Annotated Anodyne CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](OCc2ccccc2)/C=C/[C@@H]1C ZINC000169305579 KH Annotated Anodyne CCCCN(C)CCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000169306143 KH Annotated Anodyne CCCCN(C)CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000169306144 KH Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306211 KH Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306213 KH Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306215 KH Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)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 ZINC000169306249 KH Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)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 ZINC000169306250 KH Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)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 ZINC000169306251 KH Annotated Reactive CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@@](C)=O)cc4)CSC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000169306278 KH Annotated Anodyne CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)CSC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000169306279 KH Annotated Anodyne C/C1=C\[C@@H](OC(=O)CCNC(=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 ZINC000169306419 KH Annotated Reactive C/C1=C/[C@@H](OC(=O)CCNC(=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 ZINC000169306421 KH Annotated Reactive C/C1=C/[C@@H](OC(=O)CCNC(=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 ZINC000169306422 KH Annotated Reactive CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(OC)cc3)[C@H](C)C(=O)[C@@H](C)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000169306500 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169306759 KH Annotated Mild 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 ZINC000169306799 KH Annotated Anodyne 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 ZINC000169306801 KH Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000169306868 KH Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H](C3=CCNC3=O)C[C@H]3O[C@]132 ZINC000169307150 KH Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H](C3=CCN(C)C3=O)C[C@H]3O[C@]132 ZINC000169307151 KH Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H](C3=CC(=O)NC3)C[C@H]3O[C@]132 ZINC000169307158 KH Annotated Mild N=c1ccc2c(=O)/c(=N\Nc3ccc(I)cc3Cl)c(S(=O)(=O)O)cc=2/c1=N/Nc1ccc(I)cc1Cl ZINC000169307984 KH Annotated Anodyne Nc1ccc(-c2ccc(N/N=C3\C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(Cl)c2)cc1Cl ZINC000169307987 KH Annotated Mild Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1c(F)c(F)c(-c3c(F)c(F)c(N)c(F)c3F)c(F)c1F)C(S(=O)(=O)O)=C2 ZINC000169307992 KH Annotated Mild O[C@H](COCCOC[C@@H](O)Cc1cn(-c2ccc3[nH]ccc3c2)nn1)Cc1ccc(-c2ccccc2)cc1 ZINC000169308003 KH 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[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169308412 KH Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Cl)c3)c2-c2ccccc2S1(=O)=O ZINC000169308523 KH Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O ZINC000169308524 KH Annotated Anodyne Cc1cccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)c1 ZINC000169308536 KH Annotated Anodyne Cc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1 ZINC000169308537 KH Annotated Anodyne Cc1ccccc1-n1nc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)c2c1-c1ccccc1S(=O)(=O)N2C ZINC000169308538 KH Annotated Anodyne Cc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1C ZINC000169308550 KH Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(C3CCCCC3)c2-c2ccccc2S1(=O)=O ZINC000169308553 KH Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@H](c4ccncc4)c4nnnn4C4CCCCC4)CC3)cc21 ZINC000169308570 KH Annotated Anodyne COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 ZINC000169308948 KH Annotated Bother CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169309228 KH Annotated Mild COc1ccc(C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)cc1 ZINC000169309235 KH Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169309245 KH Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)CCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169309261 KH Annotated Mild CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(CC(=O)Nc2ccc(OC)cc2)nn1)C(F)(F)F ZINC000169309348 KH Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(CC(=O)Nc2ccc(OC)cc2)nn1)C(F)(F)F ZINC000169309351 KH Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(CC(=O)Nc2cccc(F)c2)nn1)C(F)(F)F ZINC000169309354 KH Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(CC(=O)Nc2cccc(F)c2)nn1)C(F)(F)F ZINC000169309355 KH Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(CC(=O)Nc2ccccc2F)nn1)C(F)(F)F ZINC000169309356 KH Annotated Anodyne CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(CC(=O)Nc2ccccc2F)nn1)C(F)(F)F ZINC000169309357 KH Annotated Anodyne Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C/N=C(\S)N5CCN(c6cccc(C)c6)[C@@H](C)C5)(O4)[C@@H]3C2=O)cc1 ZINC000169309473 KH Annotated Mild Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C/N=C(\S)N5CCN(c6cccc(C)c6)[C@@H](C)C5)(O4)[C@@H]3C2=O)cc1 ZINC000169309475 KH 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(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169309505 KH 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(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169309507 KH 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(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169309508 KH Annotated Mild Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1C(C(N)=O)=C(N)N(c2ccc(O)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310092 KH Annotated Mild Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1C(C(N)=O)=C(N)N(c2ccc(O)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310093 KH Annotated Mild Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1C(C(N)=O)=C(N)N(c2cccc(O)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310110 KH Annotated Mild Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1C(C(N)=O)=C(N)N(c2cccc(O)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310112 KH 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)NS(=O)(=O)C1CC1 ZINC000169310364 KH Annotated Mild Cc1ccc(-n2cc(CN3C(=O)[C@@]4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1 ZINC000169310513 KH Annotated Reactive Cc1ccc(-n2cc(CN3C(=O)[C@]4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1 ZINC000169310515 KH Annotated Reactive N#CC1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(Cc1cn(-c3ccc(Br)cc3)nn1)c1ccccc12 ZINC000169310534 KH Annotated Reactive N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(Cc1cn(-c3ccc(Br)cc3)nn1)c1ccccc12 ZINC000169310536 KH Annotated Reactive CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310792 KH Annotated Mild CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310793 KH Annotated Mild COc1cc(OC)nc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)n1 ZINC000169311895 KH 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(N)[C@](C)(O)[C@]3(O)O[C@]4(C)C(O)=C(C)C(=O)/C(=C(O)\C=C\C=C\C)[C@@H]4[C@]3(C)C1=O)[C@H]2/C=C/C ZINC000169312514 KH Annotated Mild 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(N)[C@](C)(O)[C@]3(O)O[C@]4(C)C(O)=C(C)C(=O)/C(=C(O)\C=C\C=C\C)[C@@H]4[C@]3(C)C1=O)[C@H]2/C=C/C ZINC000169312518 KH Annotated Mild CCCCCCCCCCCCCCCCOC[C@@H](CS[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)OC ZINC000169312538 KH Annotated Mild CCCCCCCCCCCCCCCCOC[C@H](CS[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)OC ZINC000169312539 KH Annotated Mild CCCCCCCCCCCCCCCCOC[C@@H](CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)OC ZINC000169312540 KH Annotated Mild CCCCCCCCCCCCCCCCOC[C@H](CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)OC ZINC000169312541 KH Annotated Mild CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CC)CC3)ccc2c1=O ZINC000169312549 KH Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000169313527 KH 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](C(C)(C)C)COC1=O ZINC000169313798 KH Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169313932 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000169314081 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169314220 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169314221 KH Annotated Reactive CSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169314331 KH Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169314333 KH Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169314334 KH Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169314336 KH Annotated Anodyne O=C(C[C@@H]1C/C=C/C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO ZINC000169314641 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000169315481 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000169315483 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000169315484 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000169315486 KH 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]32)[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000169316370 KH Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@@H](c3ccoc3)[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O[C@]132 ZINC000169317534 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000169317734 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000169317736 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000169317737 KH Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@@H]5C ZINC000169318103 KH Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@@H]5C ZINC000169318106 KH Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@@H]5C ZINC000169318107 KH 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]32)[C@H]1OC(=O)c1ccc(OC)c(OC)c1 ZINC000169319168 KH Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169320711 KH Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CC)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169320729 KH 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(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169320736 KH Annotated Mild CCC(=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 ZINC000169320743 KH Annotated Mild C/C(=N\NC(=O)Nc1ccccc1Cl)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321376 KH Annotated Reactive C/C(=N\c1ccc(C)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321393 KH Annotated Mild C/C(=N\c1ccc(F)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321399 KH Annotated Mild CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O[P@@](=O)(O)OC[C@@H](OCC[C@@H](C)CCCCC(C)(C)CC[C@@H](C)CC[C@@H](C)CCCC(C)C)C(=O)O)O[C@@H](C(N)=O)[C@@](C)(O)[C@@H]2OC(N)=O)O[C@H](CO)[C@H](O)[C@@H]1O ZINC000169321861 KH Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O[C@@H]2[C@@H](O[P@@](=O)(O)OC[C@@H](OCC[C@@H](C)CCCCC(C)(C)CC[C@@H](C)CC[C@@H](C)CCCC(C)C)C(=O)O)O[C@@H](C(N)=O)[C@@](C)(O)[C@@H]2OC(N)=O)O[C@H](CO)[C@H](O)[C@@H]1O ZINC000169321866 KH Annotated Anodyne CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[P@@](=O)(O)OC[C@@H](OCC[C@@H](C)CCCCC(C)(C)CC[C@@H](C)CC[C@@H](C)CCCC(C)C)C(=O)O)O[C@@H](C(N)=O)[C@@](C)(O)[C@@H]1OC(N)=O ZINC000169321870 KH Annotated Anodyne CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[P@@](=O)(O)OC[C@@H](OCC[C@@H](C)CCCCC(C)(C)CC[C@@H](C)CC[C@@H](C)CCCC(C)C)C(=O)O)O[C@@H](C(N)=O)[C@@](C)(O)[C@@H]1OC(N)=O ZINC000169321874 KH 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[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169322003 KH Annotated Anodyne CO[C@@H]1[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N3CCOCC3)C[C@@H]2C)OC(C)(C)C[C@@]12CO2 ZINC000169322862 KH Annotated Anodyne CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169323285 KH 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)CCl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169323331 KH Annotated Reactive CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)C(Cl)Cl)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169323361 KH Annotated Reactive CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169323574 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169323577 KH Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169323578 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169323580 KH Annotated Mild COc1ccc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1OC ZINC000169323587 KH Annotated Anodyne COc1ccc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1OC ZINC000169323589 KH Annotated Anodyne COc1ccc(OC)c(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)c1 ZINC000169323591 KH Annotated Anodyne COc1ccc(OC)c(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)c1 ZINC000169323593 KH Annotated Anodyne COc1cc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc(OC)c1OC ZINC000169323594 KH Annotated Anodyne COc1cc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc(OC)c1OC ZINC000169323596 KH Annotated Anodyne COc1cc(-n2nnnc2-c2ccc(OC[C@H]3CC(c4ccc(OC)c(OC)c4OC)=NO3)c(N)c2)cc(OC)c1OC ZINC000169323598 KH Annotated Anodyne COc1cc(-n2nnnc2-c2ccc(OC[C@@H]3CC(c4ccc(OC)c(OC)c4OC)=NO3)c(N)c2)cc(OC)c1OC ZINC000169323600 KH Annotated Anodyne COc1ccc(F)c(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)c1 ZINC000169323605 KH Annotated Anodyne COc1ccc(F)c(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)c1 ZINC000169323607 KH Annotated Anodyne COc1cc(-n2nnnc2-c2ccc(OC[C@@H]3CC(c4ccccc4F)=NO3)c(N)c2)cc(OC)c1OC ZINC000169323609 KH Annotated Anodyne COc1cc(-n2nnnc2-c2ccc(OC[C@H]3CC(c4ccccc4F)=NO3)c(N)c2)cc(OC)c1OC ZINC000169323610 KH Annotated Anodyne COc1ccc(-c2cc(N(C)CCN3C(=O)S[C@@H](Cc4cccc(O)c4)C3=O)c(C#N)c(=O)o2)cc1 ZINC000169323982 KH Annotated Mild COc1ccc(-c2cc(N(C)CCN3C(=O)S[C@H](Cc4cccc(O)c4)C3=O)c(C#N)c(=O)o2)cc1 ZINC000169323983 KH Annotated Mild COc1nc(Br)cnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 ZINC000169324302 KH Annotated Bother CC/C(=N\c1ccc2c(c1)C(=O)c1ccc(/N=C(\CC)N3CCN(C)CC3)cc1C2=O)N1CCN(C)CC1 ZINC000169324840 KH 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)N5CCCC5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169325029 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)c2coc1n2 ZINC000169325375 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)c3ccccc32)c2ccccc12 ZINC000169325446 KH Annotated Anodyne CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1 ZINC000169325499 KH Annotated Anodyne CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cc(Cl)ccc4F)cn32)C2CCCCC2)CC1 ZINC000169325504 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)[C@@H](CC)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169325983 KH Annotated Mild CCOC(=O)c1cn(Cc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O ZINC000169326090 KH 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@](C)(O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C\C1(C)C ZINC000169326106 KH 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@](C)(O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C\C1(C)C ZINC000169326110 KH 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@](C)(O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000169326113 KH Annotated Anodyne C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000169326273 KH Annotated Mild CCN(CC)C(=O)Cn1cc(-c2cnc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1 ZINC000169326308 KH Annotated Anodyne CCN(CC)C(=O)Cn1cc(-c2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1 ZINC000169326310 KH Annotated Anodyne O=C(O)c1cn(CCc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O ZINC000169326761 KH Annotated Anodyne CCOC(=O)O[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](CSSC[C@@H](N)CCSC)Cc1ccsc1 ZINC000169326941 KH Annotated Reactive CCOC(=O)O[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](CSSC[C@@H](N)CCSC)Cc1ccsc1 ZINC000169326943 KH Annotated Reactive CCOC(=O)O[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@@H](N)CCSC)Cc1ccsc1 ZINC000169326945 KH Annotated Reactive CCOC(=O)O[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@@H](N)CCSC)Cc1ccsc1 ZINC000169326946 KH Annotated Reactive C=CC[C@@H]1/C=C(/C)CCCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000169327010 KH Annotated Reactive C=CC[C@@H]1/C=C(/C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000169327014 KH Annotated Reactive C=CCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32 ZINC000169327189 KH Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c2ccco2)C(C)=C1C3(C)C ZINC000169327604 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)C(=O)N2C[C@@H](CO)N[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1/C=C/c1ccccc1 ZINC000169328155 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)C(=O)N2C[C@H](CO)N[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1/C=C/c1ccccc1 ZINC000169328156 KH Annotated Anodyne Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 ZINC000169328939 KH Annotated Clean O=C1[C@H]2[C@@H](C(=O)N1c1ccc3c(c1)OCO3)[C@@H](c1ccc(Cl)cc1)OC21C(=O)c2ccccc2C1=O ZINC000169329284 KH Annotated Clean O=S(=O)(O)c1ccc2c(OS(=O)(=O)c3cccc4c(S(=O)(=O)Oc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)cccc34)cc(S(=O)(=O)O)cc2c1 ZINC000169329826 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)C4CCCCC4)C[C@@](O)([C@@H](OC(=O)C4CCCCC4)[C@H]12)C3(C)C ZINC000169329887 KH Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169330048 KH 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)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000169330325 KH 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)c2ccc(S(N)(=O)=O)cc2)[C@@]13C(=O)O ZINC000169330656 KH 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)c2ccc(S(N)(=O)=O)cc2)[C@@]13C(=O)O ZINC000169330657 KH 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)c2ccc(S(N)(=O)=O)cc2)[C@@]13C(=O)O ZINC000169330659 KH Annotated Mild CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](N2CCCC2)NC(=O)/C=C\C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000169330702 KH Annotated Anodyne CCCC(=O)OCCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32 ZINC000169331155 KH 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)NCCSSCCNC(C)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331443 KH Annotated Reactive CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCSC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331568 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000169331637 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000169331641 KH Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000169331645 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000169331649 KH Annotated Mild COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@@H]4C[C@H]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332060 KH 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]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332062 KH 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=C5C[C@@H](O)CC[C@]5(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@H](O)[C@@H]6[C@H](C)CCC[C@@H](C)CO)[C@@H]54)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332066 KH 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]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332076 KH 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[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169332141 KH Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4C[C@H]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332172 KH Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4C=C5C[C@@H](O)CC[C@]5(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@H](O)[C@@H]6[C@H](C)CCC[C@@H](C)CO)[C@@H]54)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332173 KH 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)COC(=O)c4ccccc4)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169332230 KH Annotated Anodyne CCCCC(=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 ZINC000169332271 KH Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(=O)[C@@]3(C)C[C@H]3C)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000169332360 KH Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(=O)[C@@]3(C)C[C@H]3C)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000169332362 KH Annotated Anodyne CO[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)c1ccccc1)O4)C2(C)C ZINC000169332369 KH Annotated Anodyne CO[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)c1ccccc1)O4)C2(C)C ZINC000169332370 KH Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C ZINC000169332371 KH Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(/C)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C ZINC000169332373 KH Annotated Anodyne CC(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)[C@@]2(C)C[C@H]2C)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169332378 KH Annotated Anodyne CC(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)[C@@]2(C)C[C@H]2C)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169332379 KH Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)C[C@@]23O[C@@]12/C=C(\C)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]1(C)C[C@H]1C)[C@H]1[C@@H]([C@@H](OC(C)=O)[C@@H](C)C3=O)C1(C)C ZINC000169332380 KH Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)C[C@@]23O[C@@]12/C=C(/C)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]1(C)C[C@H]1C)[C@H]1[C@@H]([C@@H](OC(C)=O)[C@@H](C)C3=O)C1(C)C ZINC000169332381 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332408 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169332409 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169332410 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169332485 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169332488 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169332509 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169332511 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169332513 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169332514 KH Annotated Reactive COc1ccc(O[C@@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N\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 ZINC000169332581 KH Annotated Mild COc1ccc(O[C@@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/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 ZINC000169332583 KH Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N\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 ZINC000169332584 KH Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/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 ZINC000169332586 KH 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)NC(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169332670 KH Annotated Anodyne C[C@]1(C(=O)O)N=C2c3ncn(CCCOC(c4ccccc4)(c4ccccc4)c4ccccc4)c3N=CN2[C@](C)(O)[C@@H]1O ZINC000169332721 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000169332847 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000169332850 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000169332855 KH Annotated Anodyne C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169333049 KH Annotated Anodyne C[C@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169333050 KH Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169333051 KH Annotated Anodyne C[C@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]32O4)[C@@H]1C ZINC000169333052 KH Annotated Anodyne O=C(C[C@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169333088 KH Annotated Anodyne CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 ZINC000169334433 KH Annotated Clean O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/C[C@H]1Cc1ccc(F)cc1 ZINC000169334475 KH Annotated Anodyne O=C(C[C@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169335329 KH Annotated Anodyne [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@@H]2[C@H](C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)[C@@H]3CC[C@H]2O3)cc1 ZINC000169336338 KH Annotated Reactive [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@@H]2[C@H](C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)[C@H]3CC[C@H]2O3)cc1 ZINC000169336341 KH Annotated Reactive [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000169336344 KH Annotated Reactive CC[C@]1(O)C[C@@H]2C[C@H](c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)/C=C(/c3ccccc3)CCN(C2)C1 ZINC000169337483 KH Annotated Anodyne CC(=O)N/C(=C\c1cccc(Br)c1)C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C ZINC000169337613 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@@H](C)N(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C[C@@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337682 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C[C@@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337684 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C(C)(C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337687 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)[C@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337689 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337691 KH 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](C(C)(C)C)COC1=O ZINC000169337734 KH 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](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)C(C)=C1C3(C)C ZINC000169338100 KH 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](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)C(C)=C1C3(C)C ZINC000169338104 KH 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)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169338359 KH Annotated Anodyne CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169338365 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\[C@H](O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169338368 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\[C@H](O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000169338369 KH Annotated Mild CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)/C(=C/c1ccsc1)NC(C)=O)C(C)(C)C ZINC000169338826 KH 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](OC(=O)c3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000169339206 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169339209 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000169339707 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000169339944 KH Annotated Anodyne O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/C[C@H]1Cc1ccc(F)cc1 ZINC000169339984 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=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(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000169340353 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=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(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000169340356 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=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(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000169340358 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=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(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000169340359 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O ZINC000169340485 KH 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](Cc2ccccc2)COC1=O ZINC000169340551 KH Annotated Anodyne CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccs3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000169340976 KH Annotated Anodyne O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169341060 KH Annotated Anodyne NC(=S)N/N=C1/C=C(Nc2ccc(Br)cc2)C(Nc2ccc(Br)cc2)=NC1=O ZINC000169341091 KH Annotated Mild O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000169342036 KH Annotated Anodyne O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 ZINC000169342059 KH Annotated Mild C[C@@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](OC(=O)CC(=O)O[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@H]4CCC(=O)[C@]42C)OC(=O)[C@@H]3C)[C@]2(C)C(=O)CC[C@@H]12 ZINC000169342214 KH Annotated Anodyne C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](OC(=O)CC(=O)O[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@H]4CCC(=O)[C@]42C)OC(=O)[C@@H]3C)[C@]2(C)C(=O)CC[C@@H]12 ZINC000169342216 KH Annotated Anodyne O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169342986 KH Annotated Anodyne O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169343053 KH Annotated Anodyne CCc1cc2c(nc1CC)CCN(CC/C(C)=N\OCC[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)C2 ZINC000169343189 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OCC[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)C2 ZINC000169343191 KH Annotated Mild C[C@@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Br)[C@@H]2C4 ZINC000169343220 KH Annotated Reactive C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@]23C[C@H]4[C@H](Br)[C@H](O[C@]4(C)C2)[C@H]31 ZINC000169343222 KH Annotated Reactive C[C@@]12C[C@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Br)[C@@H]2C4 ZINC000169343223 KH Annotated Reactive C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4[C@H](Br)[C@H](O[C@]4(C)C2)[C@@H]13 ZINC000169343225 KH Annotated Reactive CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O ZINC000169343260 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(CNS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000169344113 KH Annotated Anodyne NC(=O)CN(CC(N)=O)S(=O)(=O)c1cccc(Nc2nc(Cl)cc(Nc3ccc(-c4ccc(Nc5cc(Cl)nc(Cl)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1 ZINC000169344558 KH Annotated Anodyne O=C(O[C@@H]1C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C[C@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)c1ccc(F)c([N+](=O)[O-])c1 ZINC000169344559 KH Annotated Bother O=C(O[C@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1 ZINC000169344561 KH Annotated Bother O=c1c(OC2CCCCC2)c(N2C[C@@H]3C[C@@H]2CN3S(=O)(=O)Cc2ccccc2)cnn1-c1ccccc1 ZINC000169344733 KH Annotated Anodyne C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@]3(CC1=O)C2 ZINC000169345274 KH Annotated Anodyne C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@]3(CC1=O)C2 ZINC000169345276 KH Annotated Anodyne C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@]3(CC1=O)C2 ZINC000169345277 KH Annotated Mild C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@@]3(C1)[C@@H](C=O)O2 ZINC000169345282 KH Annotated Mild C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@@]3(C1)[C@H](C=O)O2 ZINC000169345283 KH 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)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C2 ZINC000169345284 KH Annotated Mild CCCC(=O)Nc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1OC(=O)CCC ZINC000169345314 KH Annotated Anodyne O=S(=O)(N[C@@H]1[C@@H]2CC[C@@H]1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1 ZINC000169345523 KH 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]2O ZINC000169346651 KH Annotated Mild CC1(C)O[C@@H]2O[C@@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@H]34)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000169347185 KH Annotated Reactive CC1(C)O[C@H]2[C@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 ZINC000169347186 KH Annotated Reactive CC1(C)O[C@@H]2O[C@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@H]34)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000169347189 KH Annotated Reactive CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=S)SSC(=S)OC[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]13)O[C@@H]1OC(C)(C)O[C@@H]21 ZINC000169347191 KH Annotated Reactive CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC2CCCCC2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347194 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccccc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347211 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccc(N(C)C)cc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347245 KH Annotated Mild Cc1cc2c(c(O)c1I)C(=O)c1c(O)c(I)c(O)c(I)c1C2=O ZINC000169347419 KH Annotated Clean COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c3c2=O)S1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000169347519 KH Annotated Bother 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)C(C)C ZINC000169347891 KH Annotated Mild C=CCO[C@H]1[C@@H](OC(=O)C(C)C)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000169347893 KH Annotated Mild C=CCO[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000169347895 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccsc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347908 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCc2ccc(O)cc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347915 KH Annotated Mild C#CCN(Cc1ccc(C(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)cc1)C(=O)CCCCCNC(=O)CCC1(C)N=N1 ZINC000169348277 KH Annotated Mild CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F ZINC000169348403 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169348860 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CCN(C)CC3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169348861 KH Annotated Mild Cc1c(O)ccc2c(NCCN3CCOCC3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12 ZINC000169349095 KH 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)CN1CCOCC1)[C@@H]3OC ZINC000169349490 KH Annotated Mild C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccc(C(F)(F)F)cc4)nn3)CC(=O)[C@@]21C ZINC000169349667 KH 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)/C=C/c1ccc(F)cc1 ZINC000169349793 KH Annotated Mild C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CNn4ccc5cc(Br)ccc54)nn3)CC(=O)[C@@]21C ZINC000169349886 KH Annotated Mild C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CNc4ccc(COC(F)(F)F)cc4)nn3)CC(=O)[C@@]21C ZINC000169349887 KH Annotated Mild C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(F)cc1 ZINC000169350103 KH Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1ccc(C(F)(F)F)cc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000169350110 KH Annotated Mild COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000169350193 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000169350195 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000169350198 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000169350200 KH Annotated Anodyne COc1ccc(C(=O)[C@@H](NC(=O)c2cc(Br)c(Br)[nH]2)OC)cc1Br ZINC000169350415 KH Annotated Anodyne COc1ccc(C(=O)[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)OC)cc1Br ZINC000169350419 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000169350431 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](CCO/N=C(/C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000169351061 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](CCO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000169351064 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](CCO/N=C(/C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000169351066 KH Annotated Mild O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/C[C@@H]1Cc1ccc(F)cc1 ZINC000169351272 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000169351454 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000169351457 KH Annotated Anodyne O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(NS(=O)(=O)c3cccc4c(S(=O)(=O)Nc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)cccc34)ccc2c1 ZINC000169351533 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O/N=C(\C)CCC(=O)OC[C@@H]2O[C@@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169351673 KH Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C(/C)CCC(=O)OC[C@@H]2O[C@@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169351675 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCC(=O)OC[C@@H]2O[C@@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169351677 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](O/N=C(/C)CCC(=O)OC[C@@H]2O[C@@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169351679 KH Annotated Mild C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169351699 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](O)[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 ZINC000169352109 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000169352111 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](O)[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 ZINC000169352113 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000169352115 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C\CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000169352273 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C\CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000169352275 KH Annotated Anodyne C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169352599 KH Annotated Anodyne CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12 ZINC000169352779 KH Annotated Anodyne CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1ccco1)C(=O)OC(C)C ZINC000169352976 KH Annotated Anodyne CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1ccoc1)C(=O)OC(C)C ZINC000169352977 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353250 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CNCCO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000169353270 KH Annotated Mild FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@@H]2CC[C@H]3N[C@@]2(c2ccccc2)C[C@@H]3c2nn[nH]n2)c1 ZINC000169353283 KH Annotated Anodyne FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@H]2CC[C@H]3N[C@@]2(c2ccccc2)C[C@@H]3c2nn[nH]n2)c1 ZINC000169353284 KH Annotated Anodyne O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(OS(=O)(=O)c3cccc4c(S(=O)(=O)Oc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)cccc34)ccc2c1 ZINC000169353515 KH Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3cc(F)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169354199 KH Annotated Anodyne O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169354257 KH 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@@](C)(OC(=O)c4ccccc4)[C@@H](O)[C@]4(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@@H]2C ZINC000169354340 KH 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\OCC#Cc2cnc3ccccc3c2)/C=C\C(C)=C/[C@@H]1CO ZINC000169354349 KH 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\OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C\[C@@H]1CO ZINC000169354350 KH 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\OCC#Cc2cnc3ccccc3c2)/C=C\C(C)=C\[C@@H]1CO ZINC000169354351 KH Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O ZINC000169354412 KH Annotated Anodyne O=C(C[C@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 ZINC000169354422 KH Annotated Anodyne COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C\CCC[C@H](C)OC(=O)/C=C\[C@@H](OC(=O)CCCC(=O)OC)[C@@H]2C1 ZINC000169354520 KH Annotated Anodyne COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C\[C@@H](OC(=O)CCCC(=O)OC)[C@@H]2C1 ZINC000169354521 KH Annotated Anodyne COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](OC(=O)CCCC(=O)OC)[C@@H]2C1 ZINC000169354522 KH Annotated Anodyne O=C(C[C@@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO ZINC000169354585 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O ZINC000169354590 KH Annotated Anodyne O=C(C[C@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 ZINC000169354860 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O ZINC000169354950 KH Annotated Anodyne O=C(C[C@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 ZINC000169355171 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H](O)[C@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000169355296 KH Annotated Reactive COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H](O)[C@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000169355297 KH Annotated Reactive COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000169355298 KH Annotated Reactive O=C(C[C@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169355303 KH Annotated Anodyne CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(CNC(=O)[C@H]5CNC(=O)O5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169355312 KH Annotated Anodyne CCCCN1C[C@@H](COCc2ccccc2)Oc2cccc(OCCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)c2S1(=O)=O ZINC000169355409 KH Annotated Anodyne CC[C@@]12C=CCN3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C=O)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000169355426 KH Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]45CCN4CC=C[C@@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000169355427 KH Annotated Anodyne CC[C@@]12C=CCN3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C=O)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000169355428 KH Annotated Anodyne CCOC(=O)[C@H](CCC(=O)O)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 ZINC000169355446 KH 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](Cc2ccccc2)COC1=O ZINC000169355463 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000169355567 KH Annotated Anodyne COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23/C=C(\C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)cc1 ZINC000169355631 KH Annotated Anodyne COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23/C=C(/C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)cc1 ZINC000169355632 KH Annotated Anodyne COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23/C=C(\C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)cc1 ZINC000169355633 KH Annotated Anodyne COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23/C=C(/C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)cc1 ZINC000169355634 KH Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169355705 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169355706 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169355707 KH Annotated Bother COc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000169355718 KH Annotated Anodyne COc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000169355719 KH Annotated Anodyne COc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000169355720 KH Annotated Anodyne COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000169355721 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169355738 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169355739 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169355741 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169355743 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O ZINC000169355746 KH 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@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2 ZINC000169355771 KH 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@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2 ZINC000169355772 KH 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@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2 ZINC000169355773 KH Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000169355787 KH Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000169355788 KH Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000169355789 KH Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000169355790 KH Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169355792 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169355793 KH Annotated Mild O=C(C[C@@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000169355836 KH Annotated Anodyne CCOC(=O)[C@H](C)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 ZINC000169355903 KH Annotated Anodyne COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169355979 KH Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169355980 KH Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N/O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169355981 KH Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169355982 KH 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](Cc2ccccc2)COC1=O ZINC000169355995 KH Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3CO[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@H]4[C@H](C)C(=O)CC[C@@H](C)CO)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169356012 KH 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@H]4[C@H](C)C(=O)CC[C@@H](C)CO)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169356026 KH Annotated Anodyne COC(=O)[C@@H]1C[C@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@H]2N(C)c2ccccc23)N1C(C)=O ZINC000169356344 KH Annotated Bother COC(=O)[C@H]1C[C@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@H]2N(C)c2ccccc23)N1C(C)=O ZINC000169356345 KH Annotated Bother COC(=O)[C@H]1C[C@@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@H]2N(C)c2ccccc23)N1C(C)=O ZINC000169356346 KH Annotated Bother CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O ZINC000169356400 KH 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@](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 ZINC000169356411 KH Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000169356412 KH Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](OC(C)=O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000169356478 KH Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000169356512 KH Annotated Anodyne CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3/C=C(\C)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O ZINC000169356564 KH Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)[C@@H]4CCCN4)[C@]3(O)C(=O)OC)C2)C1 ZINC000169356580 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000169356644 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000169356645 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000169356646 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000169356647 KH Annotated Anodyne CONc1c(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 ZINC000169356724 KH Annotated Mild CONc1c(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 ZINC000169356725 KH Annotated Mild CONc1c(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 ZINC000169356726 KH Annotated Mild CONc1c(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 ZINC000169356727 KH Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCOc3cccc(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 ZINC000169356766 KH Annotated Anodyne CNc1c(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 ZINC000169356795 KH Annotated Mild CNc1c(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 ZINC000169356796 KH Annotated Mild CNc1c(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 ZINC000169356798 KH Annotated Mild CNc1c(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 ZINC000169356800 KH Annotated Mild CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]54)[C@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000169356819 KH Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H](COCCCCCCCC[C@@H](C)CCCCCCCCCO)CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000169356836 KH Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](COCCCCCCCC[C@@H](C)CCCCCCCCCO)CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000169356837 KH Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H](COCCCCCCCC[C@H](C)CCCCCCCCCO)CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000169356838 KH Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](COCCCCCCCC[C@H](C)CCCCCCCCCO)CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000169356839 KH Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169356846 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169356847 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169356848 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169356849 KH 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](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169356967 KH 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](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169356968 KH 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](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169356969 KH 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](Cc2ccccc2)COC1=O ZINC000169357020 KH 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(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169357058 KH Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000169357080 KH Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000169357081 KH Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000169357083 KH Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000169357085 KH Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169357176 KH Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000169357177 KH Annotated Anodyne CC(=O)OC/C1=C\[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C\C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000169357207 KH Annotated Anodyne CC(=O)OC/C1=C/[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C\C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000169357208 KH Annotated Anodyne CC(=O)OC/C1=C\[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000169357209 KH 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](O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000169357308 KH Annotated Anodyne COc1ccc(CCN2C[C@H](c3ccc(N(C)C)cc3)[C@H](CNC(=O)Cc3cccnc3)C2)cc1OC ZINC000169357347 KH Annotated Anodyne COC(=O)[C@@H]1C/C=C\Cc2ccc3c(c2)c2cc(ccc2n3C(=O)OC(C)(C)C)[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N1 ZINC000169357357 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169357461 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169357462 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169357463 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169357464 KH Annotated Anodyne O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/C[C@H]1Cc1ccc(F)cc1 ZINC000169357565 KH Annotated Anodyne C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169357752 KH Annotated Mild C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169357753 KH Annotated Mild C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169357754 KH Annotated Mild C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169357755 KH Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(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 ZINC000169358077 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/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 ZINC000169358081 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/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 ZINC000169358083 KH Annotated Anodyne CC(=O)O[C@H](C)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)/C=C(\C)CCO1)[C@]2(C)[C@]31CO1 ZINC000169358093 KH Annotated Anodyne CC(=O)O[C@H](C)[C@H]1/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)/C=C(\C)CCO1)[C@]2(C)[C@]31CO1 ZINC000169358094 KH Annotated Anodyne CC(=O)O[C@H](C)[C@H]1/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)/C=C(\C)CCO1)[C@]2(C)[C@]31CO1 ZINC000169358095 KH Annotated Anodyne CCC/C=C\c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000169358186 KH Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC/C2=C/[C@H]3[C@@H](C[C@H](OC(=O)/C=C/c4cn(C)cn4)[C@]4(C)C=C[C@@]2(OCC(C)(C)CO)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1O ZINC000169358237 KH Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(c4c5c(nn(C)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358256 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(C)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358257 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(c4c5c(nn(C)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358258 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(C)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358259 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(N)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358339 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358340 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(N)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358341 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358342 KH Annotated Mild CNc1c(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 ZINC000169358351 KH Annotated Mild CNc1c(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 ZINC000169358352 KH Annotated Mild CNc1c(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 ZINC000169358353 KH Annotated Mild CNc1c(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 ZINC000169358354 KH Annotated Mild CCNc1c(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 ZINC000169358355 KH Annotated Mild CCNc1c(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 ZINC000169358356 KH Annotated Mild CCNc1c(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 ZINC000169358358 KH Annotated Mild CCNc1c(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 ZINC000169358360 KH Annotated Mild CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169358378 KH 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](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 ZINC000169358384 KH 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](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 ZINC000169358385 KH 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](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 ZINC000169358386 KH 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](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 ZINC000169358387 KH Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)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]1C)C2=O ZINC000169358425 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)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]1C)C2=O ZINC000169358426 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)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]1C)C2=O ZINC000169358427 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)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]1C)C2=O ZINC000169358429 KH Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C#N)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 ZINC000169358473 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC(C(F)(F)F)C(F)(F)F)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 ZINC000169358587 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC(C(F)(F)F)C(F)(F)F)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 ZINC000169358588 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC(C(F)(F)F)C(F)(F)F)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 ZINC000169358589 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC(C(F)(F)F)C(F)(F)F)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 ZINC000169358590 KH Annotated Mild C=C1C[C@@H]2C/C=C\[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169358724 KH Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169358725 KH Annotated Mild C=C1C[C@@H]2C/C=C\[C@H](O)[C@H](C)/C(C)=C/C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169358726 KH Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C/C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C\[C@@](C)(O)[C@](O)(C1)O2 ZINC000169358727 KH Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C\CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000169358740 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C\CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000169358741 KH Annotated Anodyne COC(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](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169358866 KH Annotated Anodyne COC(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](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169358867 KH Annotated Anodyne COC(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](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169358868 KH Annotated Anodyne COC(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](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169358870 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000169358937 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000169358938 KH Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000169358939 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000169358940 KH 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)CN1CCOCC1)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169358990 KH 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)CN1CCOCC1)[C@@H]3OC ZINC000169358991 KH Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C3(C)C ZINC000169359050 KH 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(C)=O)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O ZINC000169359422 KH 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](CCOCCc2ccccc2)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 ZINC000169359559 KH 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](CCOCCc2ccccc2)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 ZINC000169359560 KH 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](CCOCCc2ccccc2)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 ZINC000169359561 KH 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](CCOCCc2ccccc2)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 ZINC000169359562 KH 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)CNC)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359701 KH 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)CNC)[C@@H]3OC ZINC000169359702 KH Annotated Mild COCC(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(\C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC)O1)OC ZINC000169359732 KH 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@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169359845 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@H](O)[C@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000169359908 KH Annotated Reactive COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@@H](O)[C@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000169359909 KH Annotated Reactive COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000169359910 KH Annotated Reactive CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000169359942 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000169359944 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000169359946 KH Annotated Anodyne COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccc1Cl)N(C)[C@@H]2c1ccccc1Cl ZINC000169359975 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C\CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000169360218 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C\CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000169360220 KH 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[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169360707 KH Annotated Anodyne COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C\[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 ZINC000169360985 KH Annotated Anodyne COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)\C=C/[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 ZINC000169360986 KH Annotated Anodyne COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)\C=C\[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 ZINC000169360987 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000169360997 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000169360998 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000169360999 KH Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/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 ZINC000169361023 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/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 ZINC000169361024 KH 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](O)[C@@H]1C)C4=O ZINC000169361067 KH 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](O)[C@@H]1C)C4=O ZINC000169361068 KH 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](O)[C@@H]1C)C4=O ZINC000169361069 KH 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](O)[C@@H]1C)C4=O ZINC000169361070 KH Annotated Mild COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@@H]3N=CN(CCN4CCOCC4)C(=N)[C@@H]32)cc1OC ZINC000169361334 KH Annotated Anodyne COc1ccc([C@H]2c3c(ccc4ccccc34)O[C@@H]3N=CN(CCN4CCOCC4)C(=N)[C@@H]32)cc1OC ZINC000169361335 KH Annotated Anodyne O=c1nc([C@@H]2C[C@]3(c4ccccc4)N[C@@H]2CC[C@@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 ZINC000169361428 KH Annotated Anodyne O=c1nc([C@H]2C[C@]3(c4ccccc4)N[C@@H]2CC[C@@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 ZINC000169361429 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]34OC(=O)/C=C\Cc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@H]42)C(C)(C)C1=C3C ZINC000169361524 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]34OC(=O)/C=C/Cc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@H]42)C(C)(C)C1=C3C ZINC000169361525 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/C=C\Cc3ccccc3[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 ZINC000169361526 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)/C=C/Cc3ccccc3[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 ZINC000169361527 KH Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=N\OCCCc2ccc3ncccc3c2)/C=C\C(C)=C/[C@@H]1CO ZINC000169361569 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=N\OCCCc2ccc3ncccc3c2)/C=C/C(C)=C\[C@@H]1CO ZINC000169361571 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=N\OCCCc2ccc3ncccc3c2)/C=C\C(C)=C\[C@@H]1CO ZINC000169361572 KH Annotated Mild CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169361770 KH 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[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169361771 KH 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[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169361773 KH Annotated Anodyne CC(C)(c1ncc(-c2cnccc2Cl)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1 ZINC000169361922 KH 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@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C ZINC000169362007 KH Annotated Anodyne investigational COc1ccc(C(=O)O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O)CO[C@@H](O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H]([C@H](C)C(=O)CCC(C)C)[C@]4(C)[C@@H]3O)[C@@H]2OC(C)=O)cc1 ZINC000169362110 KH Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O)CO[C@@H](O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H]([C@H](C)C(=O)CCC(C)C)[C@]4(C)[C@@H]3O)[C@@H]2OC(C)=O)cc1 ZINC000169362112 KH 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]6C[C@@H]([C@H](C)C(=O)CCC(C)C)[C@]5(C)[C@@H]4O)[C@@H]3OC(C)=O)OC[C@H](O)[C@H]2O)cc1 ZINC000169362113 KH 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]6C[C@@H]([C@H](C)C(=O)CCC(C)C)[C@]5(C)[C@@H]4O)[C@@H]3OC(C)=O)OC[C@H](O)[C@H]2O)cc1 ZINC000169362114 KH 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\c2ccc3nccnc3c2)/C=C\C(C)=C/[C@@H]1CO ZINC000169362479 KH 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\c2ccc3nccnc3c2)/C=C/C(C)=C\[C@@H]1CO ZINC000169362480 KH 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\c2ccc3nccnc3c2)/C=C\C(C)=C\[C@@H]1CO ZINC000169362481 KH Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169362512 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169362513 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169362514 KH Annotated Bother C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000169362605 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccccc5C/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000169362869 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccccc5C/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000169362870 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccccc5C/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000169362871 KH 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)=CC(=O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000169362974 KH Annotated Mild COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1 ZINC000169363002 KH Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C)CC3)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 ZINC000169363074 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C)CC3)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 ZINC000169363075 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C)CC3)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 ZINC000169363077 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C)CC3)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 ZINC000169363078 KH Annotated Mild COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=C[C@@H]3[C@@H](C=C2)CCCN3CCNC(C)=O)cc1 ZINC000169363151 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=C[C@@H]3[C@H](C=C2)CCCN3CCNC(C)=O)cc1 ZINC000169363152 KH Annotated Anodyne CC(=O)O/C1=C(/C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](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 ZINC000169363205 KH Annotated Anodyne CC(=O)O/C1=C(/C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](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 ZINC000169363206 KH Annotated Anodyne CC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](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 ZINC000169363207 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000169363261 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000169363264 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000169363266 KH Annotated Mild Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169363289 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169363290 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169363291 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000169363292 KH Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363311 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363312 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363313 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169363314 KH Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169363444 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169363445 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000169363446 KH Annotated Bother CC(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)Cc2ccccc2)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169363584 KH Annotated Anodyne CC(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)Cc2ccccc2)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169363585 KH Annotated Anodyne CC(=O)O[C@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)Cc2ccccc2)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169363586 KH Annotated Anodyne CC(=O)O[C@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)Cc2ccccc2)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C ZINC000169363587 KH 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](CO)OC(=O)/C(C)=C/CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169363609 KH 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/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169363610 KH 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\CC/C=C\[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169363611 KH 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\CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000169363612 KH Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)[C@@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OCC(C)C ZINC000169363711 KH Annotated Mild C/C1=C\C(=O)[C@](C)(O)/C=C\C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O)OC(=O)/C=C(\C)[C@@H](C)[C@@H](O)/C=C\C[C@H](O)C1 ZINC000169363771 KH Annotated Mild C/C1=C/C(=O)[C@](C)(O)/C=C\C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O)OC(=O)/C=C(\C)[C@@H](C)[C@@H](O)/C=C\C[C@H](O)C1 ZINC000169363772 KH Annotated Mild C/C1=C\C(=O)[C@](C)(O)/C=C/C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O)OC(=O)/C=C(\C)[C@@H](C)[C@@H](O)/C=C\C[C@H](O)C1 ZINC000169363773 KH Annotated Mild C/C1=C/C(=O)[C@](C)(O)/C=C/C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O)OC(=O)/C=C(\C)[C@@H](C)[C@@H](O)/C=C\C[C@H](O)C1 ZINC000169363774 KH Annotated Mild C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@]5([C@@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(=O)c2ccc(OC)c(OC)c2)[C@@H]1O ZINC000169363903 KH Annotated Mild C=C1[C@@H]2C[C@]3([C@@H]1O)[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)c1ccc(OC)c(OC)c1 ZINC000169363905 KH Annotated Mild Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169364026 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169364027 KH Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169364028 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169364029 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000169364222 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000169364223 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000169364224 KH 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)c2ccccc2C/C=C\C(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169364598 KH 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)c2ccccc2C/C=C/C(=O)O[C@]32CO[C@@H]2C[C@@H]4O)c1 ZINC000169364599 KH Annotated Anodyne NCCCC[C@@H]1NC(=O)c2cc(NC(=O)CC/N=C(S)/N=C3/C=CC(=C4c5ccc(O)cc5Oc5cc(O)ccc54)C(C(=O)O)=C3)ccc2NCc2ccc(C(N)=O)cc2NC(=O)[C@H](CO)NC1=O ZINC000169364778 KH 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)CCNC2=O)cc1 ZINC000169364799 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[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](OCc4ccccc4)[C@@H]12)C3(C)C ZINC000169364828 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[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](OCc4ccccc4)[C@@H]12)C3(C)C ZINC000169364830 KH 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](CCN2CCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169364943 KH 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](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169364944 KH 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](CCN2CCC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169364945 KH 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](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169365068 KH 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](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169365069 KH 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](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169365070 KH 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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169365315 KH 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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169365316 KH 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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169365317 KH Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](/C=C/c3ccccc3)OC(C)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169365438 KH Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](/C=C/c3ccccc3)OC(C)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169365439 KH Annotated Anodyne O=C(C[C@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO ZINC000169365623 KH Annotated Anodyne CS(=O)(=O)NC[C@@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000169365692 KH Annotated Anodyne CS(=O)(=O)NC[C@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000169365693 KH Annotated Anodyne NC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@@H]3C=C[C@H]2N3)cc1 ZINC000169365755 KH Annotated Anodyne NC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=c3\cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@@H]3C=C[C@H]2N3)cc1 ZINC000169365757 KH Annotated Anodyne NC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=c3\cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@@H]3C=C[C@@H](N3)/C(c3ccc(C(N)=O)cc3)=C3/C=CC2=N3)cc1 ZINC000169365759 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000169365803 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000169365805 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000169365807 KH Annotated Clean CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCNC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169365819 KH 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)CCCNC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169365820 KH 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)CCCNC)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169365821 KH Annotated Mild COc1cccc(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]5OC(=O)O[C@]52C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1 ZINC000169365933 KH 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/OCC#Cc2cnc3ccccc3c2)/C=C\C(C)=C/[C@@H]1CO ZINC000169366129 KH 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/OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C\[C@@H]1CO ZINC000169366130 KH 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/OCC#Cc2cnc3ccccc3c2)/C=C\C(C)=C\[C@@H]1CO ZINC000169366131 KH Annotated Mild CCCC(=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 ZINC000169366235 KH Annotated Mild CCCC(=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 ZINC000169366236 KH Annotated Mild CCCC(=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 ZINC000169366237 KH Annotated Mild CCCC(=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 ZINC000169366238 KH Annotated Mild 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)cc1 ZINC000169366288 KH 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)cc1 ZINC000169366289 KH 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)cc1 ZINC000169366334 KH Annotated Mild CC[C@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)c(=O)oc(=O)c4c3C ZINC000169366529 KH Annotated Bother 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 ZINC000169366776 KH 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 ZINC000169366779 KH 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 ZINC000169366781 KH 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 ZINC000169366782 KH Annotated Anodyne CCCCCCC[C@@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@H](CC(C)C)NCC)[C@@H](O)CS ZINC000169366783 KH Annotated Mild CCCCCCC[C@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@H](CC(C)C)NCC)[C@@H](O)CS ZINC000169366784 KH Annotated Mild C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CCCC(=O)O)C[C@H]2[C@H](OC(=O)CCCC(=O)O)/C=C\C(=O)O1 ZINC000169367074 KH Annotated Anodyne C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCCC(=O)O)C[C@H]2[C@H](OC(=O)CCCC(=O)O)/C=C\C(=O)O1 ZINC000169367075 KH Annotated Anodyne C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CCCC(=O)O)C[C@H]2[C@H](OC(=O)CCCC(=O)O)/C=C/C(=O)O1 ZINC000169367076 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCOc3ccccc3[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 ZINC000169367193 KH 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](CCOc2cccc(N(C)C)c2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367358 KH 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](CCOc2cccc(N(C)C)c2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367359 KH 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](CCOc2cccc(N(C)C)c2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367360 KH 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](CCOc2cccc(N(C)C)c2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367361 KH Annotated Mild O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)[C@@H](F)[C@@H](O)[C@@H]1O ZINC000169367563 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@H]1O[C@H](CO)[C@@H](F)[C@@H](O)[C@@H]1O ZINC000169367565 KH Annotated Bother CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@H]1C ZINC000169367608 KH Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@H]1C ZINC000169367609 KH Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@H]1C ZINC000169367610 KH 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](CC(=O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169367711 KH 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)CO)[C@@H]3OC ZINC000169367712 KH Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)C/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000169367776 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)C/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000169367777 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000169367815 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000169367816 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000169367817 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169368230 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169368231 KH Annotated Clean 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]2O ZINC000169368232 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169368233 KH Annotated Clean 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]2O ZINC000169368234 KH 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]2O ZINC000169368235 KH Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@@H](O)CNCCCCCCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169368826 KH Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCCCNC[C@@H](O)COC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169368827 KH Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169368828 KH Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169368878 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169368880 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169368881 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000169368882 KH Annotated Mild CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169369006 KH Annotated Mild CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169369007 KH Annotated Mild CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169369008 KH Annotated Mild CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169369009 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=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 ZINC000169369059 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=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 ZINC000169369060 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=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 ZINC000169369061 KH Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369158 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369159 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369160 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369161 KH Annotated Mild CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Br)[C@@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Br)cc1 ZINC000169369547 KH Annotated Reactive COCC(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(\C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)OC ZINC000169369693 KH Annotated Anodyne NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C\C[C@@H](Cc2cccc3ccccc23)CNC1=O ZINC000169370191 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@@H](C)CCC[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 ZINC000169370282 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@@H](C)CCC[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 ZINC000169370283 KH Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@@H](C)CCC[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 ZINC000169370284 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@@H](C)CCC[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 ZINC000169370286 KH Annotated Mild 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(=O)[C@@H](C)/C=C\C1(C)C ZINC000169370321 KH 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(=O)[C@@H](C)/C=C\C1(C)C ZINC000169370322 KH 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(=O)[C@@H](C)/C=C/C1(C)C ZINC000169370323 KH Annotated Anodyne 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@@]21O ZINC000169370330 KH Annotated Anodyne 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@@]21O ZINC000169370331 KH Annotated Anodyne 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@@]21O ZINC000169370333 KH 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](OC)[C@@H](O)C[C@@H](C)C1 ZINC000169370390 KH 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](OC)[C@@H](O)C[C@@H](C)C1 ZINC000169370392 KH 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](OC)[C@@H](O)C[C@@H](C)C1 ZINC000169370394 KH 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](OC)[C@@H](O)C[C@@H](C)C1 ZINC000169370396 KH 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(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169370507 KH Annotated Mild COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000169370524 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000169370525 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000169370526 KH 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/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@@H](O)CO)O2)C(=O)O ZINC000169370533 KH 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/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@@H](O)CO)O2)C(=O)O ZINC000169370534 KH 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/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@@H](O)CO)O2)C(=O)O ZINC000169370535 KH 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/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@@H](O)CO)O2)C(=O)O ZINC000169370536 KH Annotated Bother 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@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 ZINC000169370653 KH Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCCCCCC ZINC000169370800 KH Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCCCCCC ZINC000169370801 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCCCCCC ZINC000169370802 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCCCCCC ZINC000169370803 KH Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](C(C)(C)C)OC(=O)CCNC2=O)cc1 ZINC000169370844 KH 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)c1ccccc1 ZINC000169370939 KH 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)c1ccccc1 ZINC000169370940 KH 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)c1ccccc1 ZINC000169370941 KH 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)c1ccccc1 ZINC000169370942 KH 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)/C=C\C(=O)[C@@H]1O ZINC000169370990 KH Annotated Mild CCCCN(C)C(=O)[C@]1(C)C[C@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C[C@](C)(C(=O)O)C1 ZINC000169371058 KH Annotated Clean CCCCN(C)C(=O)[C@@]1(C)C[C@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C[C@](C)(C(=O)O)C1 ZINC000169371059 KH Annotated Clean CCCCN(C)C(=O)[C@@]1(C)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C1 ZINC000169371060 KH Annotated Clean CCCCN(C)C(=O)[C@]1(C)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C1 ZINC000169371061 KH Annotated Clean 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](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccco2)C(C)=C1C3(C)C ZINC000169371175 KH 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](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccco2)C(C)=C1C3(C)C ZINC000169371176 KH 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](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccco2)C(C)=C1C3(C)C ZINC000169371177 KH 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](Oc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccco2)C(C)=C1C3(C)C ZINC000169371178 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)CCC(=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)c1OC(=O)OC ZINC000169371379 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=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)c1OC(=O)OC ZINC000169371380 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)CCC(=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)c1OC(=O)OC ZINC000169371381 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=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)c1OC(=O)OC ZINC000169371382 KH 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)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C ZINC000169371468 KH Annotated Mild CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@@H](O)CNCCCCCCCCCCCCNC[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 ZINC000169371521 KH Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@@H](O)CNCCCCCCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169371522 KH Annotated Anodyne CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@H](O)CNCCCCCCCCCCCCNC[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 ZINC000169371523 KH Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169371524 KH 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]1OCC(C)C ZINC000169371543 KH 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)c3cccnc3)[C@@H]2[C@H]1OC(C)=O ZINC000169371598 KH 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@@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 ZINC000169371616 KH 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@@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 ZINC000169371617 KH 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@@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 ZINC000169371618 KH 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@@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 ZINC000169371619 KH Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC ZINC000169371698 KH Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC ZINC000169371699 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC ZINC000169371700 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC ZINC000169371701 KH 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)CC ZINC000169371792 KH 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)CC ZINC000169371793 KH Annotated Mild C=CCO[C@H]1[C@@H](OC(=O)CC)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000169371794 KH Annotated Mild CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169371803 KH Annotated Anodyne CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169371804 KH Annotated Anodyne CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169371805 KH Annotated Anodyne CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169371806 KH 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[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000169372554 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000169372607 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000169372608 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000169372609 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000169372610 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000169372715 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000169372716 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000169372717 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000169372718 KH Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4cn(CCOCCOCCOc5ccc([C@H]6C[C@]7(C)[C@@H](O)CC[C@H]7[C@@H]7CCc8cc(O)ccc8[C@@H]67)cc5)nn4)C3=O)N1C[C@H]1[C@@H]2N1C ZINC000169372837 KH Annotated Mild CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)[C@@](Br)(CBr)[C@@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372839 KH Annotated Reactive CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)[C@@](Br)(CBr)[C@@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372840 KH Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)[C@@](Br)(CBr)[C@@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372841 KH Annotated Reactive CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)[C@@](Br)(CBr)[C@@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372842 KH Annotated Reactive CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)CCC(=O)O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169373033 KH 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)CCC(=O)O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000169373034 KH 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(C)C)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169373094 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000169373212 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000169373213 KH Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000169373214 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000169373215 KH Annotated Anodyne COc1c(Br)cc(Br)c(C[C@@H]2N(C)C(=O)[C@@H]3CCC[N+]32C)c1Br ZINC000169376767 KH Annotated Mild COc1c(Br)cc(Br)c(C[C@H]2N(C)C(=O)[C@@H]3CCC[N+]32C)c1Br ZINC000169376768 KH Annotated Mild COc1c(-c2csc(-c3ccc4cc(Cl)ccc4n3)n2)n(C)c(C(=O)NCCO)c(SC)c1=O ZINC000169569742 KH Annotated Anodyne CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 ZINC000169616833 KH Annotated Mild CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 ZINC000169616834 KH Annotated Mild C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000169621688 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000169621689 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000169621690 KH Annotated Anodyne CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O ZINC000169637789 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O ZINC000169637790 KH Annotated Anodyne CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O ZINC000169637791 KH Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O ZINC000169637792 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@H](C)[C@@H](C)C(=O)O1 ZINC000169638058 KH Annotated Mild C=C(C)[C@]1(OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](O)[C@@H](C)C[C@@H]24)[C@@H]3OC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000169639064 KH Annotated Mild COc1ccc([C@]23C=C4[C@H]5C[C@]6(O)C[C@H]7N(CC[C@@]57c5ccc(OC)c(OC)c5)[C@@]4(C[C@H]2NCC3)O6)cc1OC ZINC000169642665 KH Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](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 ZINC000169643951 KH Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O[C@]132 ZINC000169645579 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000169676993 KH Annotated Mild N#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1 ZINC000169684962 KH Annotated Mild N/C(c1ccccn1)=[N+](/N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 ZINC000169685741 KH Annotated Mild Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1 ZINC000169685998 KH Annotated Clean CNC(=O)c1c2cc(C3CC3)c(N(CCCC(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000169686767 KH Annotated Anodyne Cc1ccc(-n2c(=O)c3ccccc3[c-](C/N=N/c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2=O)c(C)c1 ZINC000169688558 KH Annotated Clean Cc1c(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(Br)cc3)[C@@H]2c2cccnc2)c(=O)n(-c2ccccc2)n1C ZINC000169689105 KH Annotated Anodyne Cc1c(N2C(=O)C(=O)[C@H](C(=O)c3ccc(Br)cc3)[C@@H]2c2cccnc2)c(=O)n(-c2ccccc2)n1C ZINC000169689106 KH Annotated Anodyne Cc1c(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(Br)cc3)[C@H]2c2cccnc2)c(=O)n(-c2ccccc2)n1C ZINC000169689107 KH Annotated Anodyne Cc1c(N2C(=O)C(=O)[C@H](C(=O)c3ccc(Br)cc3)[C@H]2c2cccnc2)c(=O)n(-c2ccccc2)n1C ZINC000169689108 KH Annotated Anodyne COc1ccc([C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000169689247 KH Annotated Anodyne COc1ccc([C@H]2[C@@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000169689248 KH Annotated Anodyne C[C@@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000169691087 KH Annotated Clean C[C@@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@H]1C[C@H]2CC[C@H]1C2 ZINC000169691088 KH Annotated Clean C[C@@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000169691089 KH Annotated Clean CN(CCO)c1ccc(C/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1 ZINC000169691630 KH Annotated Clean O=C(N[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O)OCC1c2ccccc2-c2ccccc21 ZINC000169693212 KH Annotated Anodyne COc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3cc(C)ccc3C)c3ccccc3c2=O)cc1OC ZINC000169693266 KH Annotated Mild CCOc1ccccc1[C@@H]1[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1CCCC[C@@H](NC(C)=O)C(=O)O ZINC000169693727 KH Annotated Anodyne CCOc1ccccc1[C@H]1[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1CCCC[C@@H](NC(C)=O)C(=O)O ZINC000169693728 KH Annotated Anodyne CCOc1ccccc1[C@@H]1[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1CCCC[C@@H](NC(C)=O)C(=O)O ZINC000169693729 KH Annotated Anodyne CCOc1ccccc1[C@H]1[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1CCCC[C@@H](NC(C)=O)C(=O)O ZINC000169693730 KH Annotated Anodyne CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc([C@@H]5COCCN5)cc4)no3)n2)cc1 ZINC000169694044 KH Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)C[C@@H]2O ZINC000169694063 KH Annotated Anodyne O=C1N(c2ccc(CC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@@H]2O ZINC000169694064 KH Annotated Anodyne CNC(=O)C1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1 ZINC000169694278 KH Annotated Anodyne CCOC(=O)N=[S@@](=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1 ZINC000169694329 KH Annotated Anodyne CCOC(=O)N=[S@](=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1 ZINC000169694330 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694652 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(C)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694660 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3(C)CC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694669 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3(C)CC3)[nH]c2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694670 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3(C)CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694671 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2c(F)ccc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694691 KH Annotated Anodyne CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694696 KH Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nc4cc(OC)ccc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695109 KH Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nc4cc(OC)ccc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695110 KH Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nc4cc(OC)ccc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695111 KH Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nc4cc(OC)ccc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695112 KH Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695113 KH Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695114 KH Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695115 KH Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695116 KH Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695117 KH Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695118 KH Annotated Anodyne COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695119 KH Annotated Anodyne COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695120 KH Annotated Anodyne C[S@@](=O)CCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169695214 KH Annotated Anodyne C[S@](=O)CCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169695215 KH Annotated Anodyne C[S@@](=O)CCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169695216 KH Annotated Anodyne C[S@](=O)CCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169695217 KH Annotated Anodyne CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(CO)CO ZINC000169696246 KH Annotated Anodyne CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(CO)CO ZINC000169696247 KH Annotated Anodyne CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(CO)CO ZINC000169696248 KH Annotated Anodyne CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(CO)CO ZINC000169696249 KH Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)no1 ZINC000169696365 KH Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)no1 ZINC000169696366 KH Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3N3CCOCC3)cc2)no1 ZINC000169696367 KH Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3N3CCOCC3)cc2)no1 ZINC000169696368 KH Annotated Anodyne COc1ccc(S(=O)(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2C2CCCCC2)cc1 ZINC000169696635 KH Annotated Anodyne COc1ccc(S(=O)(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2C2CCCCC2)cc1 ZINC000169696636 KH Annotated Anodyne COc1ccc(S(=O)(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2C2CCCCC2)cc1 ZINC000169696637 KH Annotated Anodyne COc1ccc(S(=O)(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2C2CCCCC2)cc1 ZINC000169696638 KH Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)CCO)cc2)o1 ZINC000169696727 KH Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)CCO)cc2)o1 ZINC000169696728 KH Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)CCO)cc2)o1 ZINC000169696729 KH Annotated Anodyne Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)CCO)cc2)o1 ZINC000169696730 KH Annotated Anodyne Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000169697484 KH Annotated Mild Cc1ncc(C#Cc2c(C)ncnc2N(C)C2CCOCC2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000169697487 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699101 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699102 KH 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)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699111 KH 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)N1CCCC1 ZINC000169699117 KH 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)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699118 KH 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)OC ZINC000169699124 KH 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)CCOC ZINC000169699125 KH 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)c1cccc(N(C)C)n1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699133 KH 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)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699152 KH 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)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699153 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CCC ZINC000169699163 KH 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]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699164 KH 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)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699172 KH 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)N1CCCC1 ZINC000169699175 KH 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)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699184 KH 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)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699185 KH 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)c1[nH]c(C)c(C)c1C(C)=O)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1 ZINC000169699188 KH 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 ZINC000169699189 KH 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)NC1CC1 ZINC000169699218 KH 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)nn1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699223 KH 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(CC)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699227 KH Annotated Mild CN[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4cc(F)ccc4F)sc3N)cnn2CC(F)F)CC1 ZINC000169699270 KH Annotated Anodyne Cn1ncc(NC(=O)c2nc(-c3c(F)ccc(I)c3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1 ZINC000169699395 KH Annotated Anodyne Cn1ncc(NC(=O)c2nc(-c3c(F)ccc(I)c3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1 ZINC000169699396 KH Annotated Anodyne CCc1ncnc(-c2cc(F)c(C(=O)N3CCN4CCC[C@H]4C3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000169700685 KH Annotated Mild CC(C)(C)OC(=O)NC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=O)cc5)coc4c3)C2)CC1 ZINC000169700871 KH Annotated Mild NCC[C@@H](Nc1cccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1)c1cccc(Cl)c1 ZINC000169701277 KH Annotated Anodyne NCC[C@H](Nc1cccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1)c1cccc(Cl)c1 ZINC000169701278 KH Annotated Anodyne COc1cc(CN2CCCC23COC3)ccc1OC1CN(C(=O)c2nnc(-c3ccc(C(F)F)cc3)o2)C1 ZINC000169701437 KH Annotated Anodyne COc1cc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)F)cc4)o3)C2)ccc1CN1CCCC12COC2 ZINC000169701438 KH Annotated Anodyne CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(c3cc(CC(=O)O)cc4ccc(F)cc34)CC2)c1 ZINC000169701472 KH Annotated Anodyne CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CN1c1cc(C)nn1C1CCC1)C(=O)C(=O)NC1CC1 ZINC000169702090 KH Annotated Anodyne CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1 ZINC000169702092 KH Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](CC1=C(Br)CCC=C1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000169702539 KH Annotated Anodyne Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3cc(C)c(Cl)c(C)c3)CC2)n1 ZINC000169702554 KH Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)c4cc(=O)[nH]c(=O)[nH]4)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12 ZINC000169703493 KH Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-n4ccnc4)c3)c12 ZINC000169703503 KH Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4cn[nH]c4)c3)c12 ZINC000169703506 KH Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)c(NCC(F)F)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 ZINC000169703518 KH Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)c(NCCN3CCCC3)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 ZINC000169703520 KH Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)cc2NCC(F)F)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 ZINC000169703524 KH Annotated Anodyne CC(C)Nc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc1C(N)=O ZINC000169703563 KH Annotated Anodyne CCCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 ZINC000169703565 KH Annotated Anodyne CC(C)Nc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 ZINC000169703566 KH Annotated Anodyne Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3NCC(F)F)cn2)cn1 ZINC000169703569 KH Annotated Anodyne Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3Br)cn2)cn1 ZINC000169703574 KH Annotated Anodyne COCCN[C@@H]1CC[C@@H](Nc2cc(-c3cccc(NCC4(CO)CCOCC4)n3)c(Cl)cn2)CC1 ZINC000169703852 KH Annotated Anodyne N=C(C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)N1CCOCC1 ZINC000169704606 KH Annotated Anodyne CS(=O)(=O)N1CCC(/N=C/[C@@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CC1 ZINC000169704626 KH Annotated Mild CS(=O)(=O)N1CCC(/N=C/[C@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CC1 ZINC000169704627 KH Annotated Mild CS(=O)(=O)Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F ZINC000169704721 KH Annotated Anodyne COCCOc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ncc(F)c(N)n4)ccn23)c1 ZINC000169704727 KH Annotated Anodyne COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NCCN1CCNCC1)c1ccc(F)cc1 ZINC000169704820 KH Annotated Mild COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NCCN1CCNCC1)c1ccc(F)cc1 ZINC000169704821 KH Annotated Mild COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NC(=N)N)c1ccc(F)cc1 ZINC000169704828 KH Annotated Mild COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NC(=N)N)c1ccc(F)cc1 ZINC000169704829 KH Annotated Mild CCOC(=O)N1CCC(N2CC[C@@H]2C(=O)N2C[C@H](Sc3ccccc3OC(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705316 KH Annotated Mild CCOC(=O)N1CCC(N2CC[C@H]2C(=O)N2C[C@H](Sc3ccccc3OC(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705317 KH Annotated Mild CCOC(=O)N1CCC(N2CC[C@@H]2C(=O)N2C[C@H](Sc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705318 KH Annotated Mild CCOC(=O)N1CCC(N2CC[C@H]2C(=O)N2C[C@H](Sc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705319 KH Annotated Mild COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCC(=O)N(C)C2)C3=O)c(OC)n1 ZINC000169705523 KH Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H]2CCC(=O)N(C)C2)C3=O)c(OC)n1 ZINC000169705524 KH Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N([C@H]2CCC(=O)N(C)C2)C3=O)c(OC)n1 ZINC000169705525 KH Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@H]2CCC(=O)N(C)C2)C3=O)c(OC)n1 ZINC000169705526 KH Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705552 KH Annotated Mild COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705553 KH Annotated Mild CNC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000169705591 KH Annotated Anodyne CNC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)CC1 ZINC000169705592 KH Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000169705593 KH Annotated Mild COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000169705594 KH Annotated Mild COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O ZINC000169705603 KH Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O ZINC000169705604 KH Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(C2CN(C)C(=O)N(C)C2)C3=O)c(OC)n1 ZINC000169705629 KH Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(C2CN(C)C(=O)N(C)C2)C3=O)c(OC)n1 ZINC000169705630 KH Annotated Anodyne COc1nc(N2CC(O)C2)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705715 KH Annotated Anodyne COc1nc(N2CC(O)C2)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705716 KH Annotated Anodyne Cn1ncc(-c2nn(C)c3ncnc(N4CC[C@@H](S(=O)(=O)CC5CC5)C4)c23)c1-c1ccc(Cl)c(F)c1 ZINC000169706089 KH Annotated Anodyne Cn1ncc(-c2nn(C)c3ncnc(N4CC[C@H](S(=O)(=O)CC5CC5)C4)c23)c1-c1ccc(Cl)c(F)c1 ZINC000169706090 KH Annotated Anodyne Cn1ncc(-c2nn(C)c3ncnc(N4CC[C@@H](S(=O)(=O)CC5CC5)C4)c23)c1-c1ccc(C2CC2)cc1 ZINC000169706100 KH Annotated Anodyne Cn1ncc(-c2nn(C)c3ncnc(N4CC[C@H](S(=O)(=O)CC5CC5)C4)c23)c1-c1ccc(C2CC2)cc1 ZINC000169706101 KH Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)NCCN(C)C)ccn34)c12 ZINC000169706567 KH Annotated Anodyne Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCS(=O)(=O)CC6)ccn45)cccc32)n1 ZINC000169706571 KH Annotated Anodyne Cn1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCC6)ccn45)cccc32)c1=O ZINC000169706577 KH Annotated Anodyne COc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)ccc1F ZINC000169707333 KH Annotated Anodyne COCCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)ccc1F ZINC000169707341 KH Annotated Anodyne COCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707358 KH Annotated Anodyne COCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707370 KH Annotated Anodyne COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1F ZINC000169707387 KH Annotated Anodyne COCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1F ZINC000169707390 KH Annotated Anodyne COCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 ZINC000169707421 KH Annotated Anodyne COc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707425 KH Annotated Anodyne COc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 ZINC000169707430 KH Annotated Anodyne [C-]#[N+]c1cc2c(cc1OCCNS(=O)(=O)c1cn(C)cn1)[C@@H](Cc1ccccc1)[C@@H](N1C[C@H]3C[C@H]3C1)CC2 ZINC000169707481 KH Annotated Anodyne [C-]#[N+]c1cc2c(cc1OCCNS(=O)(=O)c1cn(C)cn1)[C@H](Cc1ccccc1)[C@@H](N1C[C@H]3C[C@H]3C1)CC2 ZINC000169707482 KH Annotated Anodyne [C-]#[N+]c1cc2c(cc1OCCNS(=O)(=O)c1cn(C)cn1)[C@@H](Cc1ccccc1)[C@H](N1C[C@H]3C[C@H]3C1)CC2 ZINC000169707483 KH Annotated Anodyne [C-]#[N+]c1cc2c(cc1OCCNS(=O)(=O)c1cn(C)cn1)[C@H](Cc1ccccc1)[C@H](N1C[C@H]3C[C@H]3C1)CC2 ZINC000169707484 KH Annotated Anodyne O=C(O)[C@@H]1CN(CCNc2nc3ccccc3n(C3C[C@@]45CCC[C@@](C3)(C4)N5C34C[C@@H]5CC3C[C@H](C5)C4)c2=O)C[C@H]1C(=O)O ZINC000169707540 KH Annotated Anodyne CC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn([C@H](C)CO)c4ncncc34)c2)c1C(F)(F)F ZINC000169707762 KH Annotated Anodyne CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Br)cn3)c2)c2cnc(N)nc21 ZINC000169708038 KH Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(=O)OC(C)(C)C)c12 ZINC000169708345 KH Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNC(=O)OC(C)(C)C)c12 ZINC000169708346 KH Annotated Anodyne CN1C(=O)Cc2ccc(-c3sc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3Br)cc21 ZINC000169708978 KH Annotated Mild CN1C(=O)Cc2ccc(-c3sc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3Br)cc21 ZINC000169708979 KH Annotated Mild C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 ZINC000169709668 KH Annotated Anodyne C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 ZINC000169709669 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709687 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709688 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709689 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)C1 ZINC000169709690 KH Annotated Anodyne C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 ZINC000169709700 KH Annotated Anodyne C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 ZINC000169709701 KH 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)N[C@H](CCCc4ccnc5ccccc45)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169709787 KH Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@@H](CCCc4ccnc5ccccc45)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169709789 KH Annotated Mild CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(OC)c3)c3nc(N4CCN(C)CC4)ncc32)c1F ZINC000169709990 KH Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C)CC4)ncc32)c1F ZINC000169709995 KH Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOC)CC4)ncc32)c1F ZINC000169709998 KH Annotated Anodyne O=C1N=Nc2nc(CN3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc3cccc1c23 ZINC000169710171 KH Annotated Anodyne O=C(NCC#Cc1ccc2ncc3ncn(C4CCC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000169710208 KH Annotated Mild CN1CCC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710211 KH Annotated Mild CN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000169710212 KH Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5ccccc5)c4=O)cc3c2n1C(C)C ZINC000169710234 KH Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CN)c5ccccc5)c4=O)cc3c2n1C(C)C ZINC000169710235 KH Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(C[C@H]5CCCC[C@H]5O)c4=O)cc3c2n1C(C)C ZINC000169710241 KH Annotated Mild CN1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710262 KH Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1[C@@H]1CCCOC1 ZINC000169710270 KH Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1[C@H]1CCCOC1 ZINC000169710271 KH Annotated Mild CC(C)n1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000169710276 KH Annotated Mild CCn1c(C)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000169710277 KH 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/c4ccccc4)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 ZINC000169710317 KH Annotated Mild NC(=O)c1ccc(-c2nccc3c(-c4cncc(NC(=O)CO)c4)cccc23)cc1NC1CCC(O)CC1 ZINC000169710343 KH Annotated Anodyne CN(CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O)S(C)(=O)=O ZINC000169711018 KH 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[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000169711095 KH Annotated Anodyne Cc1cc(CN2CCC(O)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711408 KH Annotated Anodyne Cc1cc(CN2CCC(CO)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711409 KH Annotated Anodyne Cc1cc(CN2CCC[C@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711412 KH Annotated Anodyne Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711414 KH Annotated Anodyne CCN1CCN(Cc2ccc(C(=O)Cn3ccc(OCc4ccc(Br)cn4)cc3=O)c(C)c2)CC1 ZINC000169711418 KH Annotated Anodyne Cc1cc(CN2CCOCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711419 KH Annotated Anodyne Cc1cc(CN2CCC[C@@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711420 KH Annotated Anodyne Cc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711422 KH Annotated Anodyne Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711473 KH Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CC[C@H](O)C5)s4)c3)c(OCCOC)cc21 ZINC000169711576 KH Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)s4)c3)c(OCCOC)cc21 ZINC000169711577 KH Annotated Anodyne N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NC3CC(C#N)C3)CC2)c1 ZINC000169711906 KH Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NCC(F)(F)F)CC2)c1 ZINC000169711907 KH Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NCC(F)F)CC2)c1 ZINC000169711908 KH Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C(=O)OC3COC3)CC2)c1 ZINC000169711929 KH Annotated Mild CN1CC(CN2CCN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1 ZINC000169711937 KH Annotated Mild CC1(N2CCN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)COC1 ZINC000169711940 KH Annotated Mild [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C(F)F)cc(N4CCN(C5COC5)CC4)c3Cl)nn12 ZINC000169711955 KH 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)N[C@H](C/C=C/c4cnc5ccccc5c4)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169712036 KH Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@@H](C/C=C/c4cnc5ccccc5c4)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169712037 KH 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[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000169713843 KH 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)N[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 ZINC000169714289 KH Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@@H](C)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 ZINC000169714291 KH 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[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000169714452 KH Annotated Anodyne CN1C(=O)[C@@H](C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O ZINC000169715216 KH Annotated Anodyne CN1C(=O)[C@H](C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O ZINC000169715217 KH Annotated Anodyne [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000169716207 KH Annotated Reactive CN1CCN(C(=O)CCC/C=C/c2c(CCCCCC(=O)N3CCN(C)CC3)c(O)c3cccc(O)c3c2O)CC1 ZINC000169716734 KH Annotated Anodyne CN1CCN(CCCNC(=O)CCC/C=C/c2c(CCCCCC(=O)NCCCN3CCN(C)CC3)c(O)c3cccc(O)c3c2O)CC1 ZINC000169716741 KH Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@@H](N=O)C(=O)NCCc3cnc(N)[nH]3)cc1Br)=NO2 ZINC000169719378 KH Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](N=O)C(=O)NCCc3cnc(N)[nH]3)cc1Br)=NO2 ZINC000169719379 KH Annotated Anodyne CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCC[C@@H](S)CCSC(=O)CCC(=O)O ZINC000169719598 KH Annotated Mild CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCC[C@H](S)CCSC(=O)CCC(=O)O ZINC000169719599 KH Annotated Mild COC[C@@H]1OC(=O)C([CH-]NCCCCCC(=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 ZINC000169720951 KH Annotated Mild COC[C@H]1OC(=O)C([CH-]NCCCCCC(=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 ZINC000169720952 KH Annotated Mild O=N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)[C@@H](Cc1ccc(OS(=O)(=O)O)c(Br)c1)N=O ZINC000169721103 KH Annotated Reactive O=N[C@H](Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)[C@@H](Cc1ccc(OS(=O)(=O)O)c(Br)c1)N=O ZINC000169721104 KH Annotated Reactive O=N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)c(Br)c1)N=O ZINC000169721105 KH Annotated Reactive O=N[C@@H](Cc1ccc(OS(=O)(=O)O)c(Br)c1)C(=O)NCCSSCCNC(=O)[C@@H](Cc1ccc(O)c(Br)c1)N=O ZINC000169721106 KH Annotated Reactive O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2ccc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000169721113 KH Annotated Anodyne C=CC[C@H]1/C=C(/C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000169721468 KH Annotated Reactive CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(=O)c-2c1O ZINC000169721933 KH Annotated Clean CCOC(=O)N1CC=C2[C@@H](C1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@@H](C#N)C(=N)C2(C#N)C#N ZINC000169722145 KH Annotated Mild Cc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)N(C)c2ncccn2)cc1 ZINC000169722575 KH Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N[C@@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723142 KH Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N[C@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723143 KH Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N[C@@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723144 KH Annotated Clean CC1=NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N[C@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169723145 KH Annotated Clean C=c1c(-c2c(O)c3cc(O)c(O)/c(=C\c4ccccc4)c3c(O)c2=C)c(O)c2cc(O)c(O)/c(=C\c3ccccc3)c2c1O ZINC000169724231 KH Annotated Clean CCCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@H](COC(=O)[C@@H](C)[C@H](CC)OCCOC(=O)[C@@H]2C(=O)O[C@H](CO)C2=O)C1=O ZINC000169724787 KH Annotated Mild CCCCCCCCCCCCCCCC(=O)[C@H]1C(=O)O[C@H](COC(=O)[C@@H](C)[C@H](CC)OCCOC(=O)[C@@H]2C(=O)O[C@H](CO)C2=O)C1=O ZINC000169724788 KH Annotated Mild CCCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@H](COC(=O)[C@H](C)[C@H](CC)OCCOC(=O)[C@@H]2C(=O)O[C@H](CO)C2=O)C1=O ZINC000169724789 KH Annotated Mild CCCCCCCCCCCCCCCC(=O)[C@H]1C(=O)O[C@H](COC(=O)[C@H](C)[C@H](CC)OCCOC(=O)[C@@H]2C(=O)O[C@H](CO)C2=O)C1=O ZINC000169724790 KH Annotated Mild 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)[C@@H](O)N2CC[C@]4(C1=Nc1ccccc14)[C@@H]23 ZINC000169724855 KH 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)[C@@H](O)N2CC[C@]4(C1=Nc1ccccc14)[C@@H]23 ZINC000169724856 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725843 KH Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725844 KH Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725846 KH Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725847 KH Annotated Bother NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)[C@H](C3)C2 ZINC000169727786 KH Annotated Anodyne C[C@@H]1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 ZINC000169727789 KH Annotated Anodyne C[C@H]1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 ZINC000169727790 KH Annotated Anodyne COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)C1=CC[C@]3(C2)[C@H](C1=O)C(=O)c1c(O)cc(C)cc1[C@@H]3OC(C)=O ZINC000169730272 KH Annotated Mild COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)C1=CC[C@]3(C2)[C@@H](C1=O)C(=O)c1c(O)cc(C)cc1[C@@H]3OC(C)=O ZINC000169730273 KH Annotated Mild C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3CC[C@H](O[C@@]4(C)CC(=O)[C@]5(O)C6=C(C=C[C@]5(O)C4)C(=O)c4c(ccc([C@H]5C[C@H]7O[C@H]8CC(=O)[C@H](C)O[C@H]8O[C@@H]7[C@@H](C)O5)c4O)C6=O)O[C@H]3C)O[C@H]2C)C=CC1=O ZINC000169733150 KH Annotated Anodyne COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@@H]3C[C@H]4CC(=O)O[C@]4(O3)C(=O)C(C)(C)/C=C/[C@@H](C1)O2 ZINC000169735587 KH Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169768217 KH Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169768218 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1Cl ZINC000169771098 KH Annotated Anodyne Cc1c2c(c(CNC(=O)CN(C)C)c3c4ccccc4n(COCC[Si](C)(C)C)c13)C(=O)N(C)C2=O ZINC000169857916 KH Annotated Anodyne COc1ccc(C2=[N+]3C(=C(CCCCc4cn(C[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]65)nn4)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1 ZINC000169877482 KH Annotated Anodyne C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@@](=O)(CC=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br ZINC000169918296 KH Annotated Mild C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=O)(CC=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br ZINC000169918299 KH Annotated Mild C[C@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@@](=O)(CCO)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br ZINC000169918302 KH Annotated Anodyne C[C@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=O)(CCO)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br ZINC000169918305 KH Annotated Anodyne C[C@H](CO)Nc1nc(Nc2ccc([S@@](C)(=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br ZINC000169918327 KH Annotated Anodyne C[C@H](CO)Nc1nc(Nc2ccc([S@](C)(=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br ZINC000169918330 KH Annotated Anodyne Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(B(O)O)ccc43)s2)c1 ZINC000169944279 KH Annotated Reactive CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)OC)S1(=O)=O ZINC000017217044 KH Annotated Anodyne CCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2Cl)N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)OC)S1(=O)=O ZINC000017217048 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)OC)S1(=O)=O ZINC000017217051 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Cl)N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)OC)S1(=O)=O ZINC000017217054 KH Annotated Anodyne CC1(C)C/N=C/[C@@](C)(OCc2ccccc2)C(=O)NC(C)(C)C/N=C/[C@@](C)(OCc2ccccc2)C(=O)N1 ZINC000017218298 KH Annotated Anodyne Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2-c2ccccc2)cc1 ZINC000017252531 KH Annotated Mild Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2-c2ccccc2)cc1 ZINC000017252535 KH Annotated Mild COc1cccc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)c1OC ZINC000017252762 KH Annotated Anodyne COc1cccc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)c1OC ZINC000017252766 KH Annotated Anodyne COc1ccc(N2C(=O)[C@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000017297122 KH Annotated Bother 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 ZINC000017307168 KH Annotated Mild 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 ZINC000017307170 KH Annotated Mild CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307196 KH Annotated Bother CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307198 KH Annotated Bother 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 ZINC000017307207 KH Annotated Anodyne 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 ZINC000017307210 KH Annotated Anodyne O=C(O)CCN1C(=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 ZINC000017376635 KH Annotated Anodyne O=C(O)CCN1C(=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 ZINC000017376638 KH Annotated Anodyne COC(=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 ZINC000170056868 KH Annotated Reactive COC(=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 ZINC000170056871 KH Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO[P@@](=O)(O)C(=O)O)c1=O ZINC000170056875 KH Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO[P@@](=O)(O)C(=O)O)c1=O ZINC000170056878 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO[P@@](=O)(O)C(=O)O)c1=O ZINC000170056880 KH Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO[P@@](=O)(O)C(=O)O)c1=O ZINC000170056883 KH Annotated Reactive CNC(=O)CCCCCn1c(=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 ZINC000170071092 KH Annotated Reactive CNC(=O)CCCCCn1c(=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 ZINC000170071095 KH Annotated Reactive CNC(=O)CCCCCn1c(=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 ZINC000170071097 KH Annotated Reactive CNC(=O)CCCCCn1c(=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 ZINC000170071100 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000170080115 KH Annotated Reactive CCCn1c(=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 ZINC000170080136 KH Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080812 KH Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080814 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080817 KH Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080820 KH Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080835 KH Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080838 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080841 KH Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080844 KH Annotated Reactive COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)OCC[Si](C)(C)C ZINC000170105005 KH Annotated Anodyne Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Br)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000170174608 KH Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Br)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000170174611 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Br)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000170174614 KH Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Br)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000170174616 KH Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000170174699 KH Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000170174702 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000170174704 KH Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000170174705 KH Annotated Reactive CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO ZINC000017527405 KH Annotated Anodyne CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO ZINC000017544671 KH Annotated Anodyne CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO ZINC000017544704 KH Annotated Anodyne CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCCCCO)C2)c2ccccc21 ZINC000017544708 KH Annotated Anodyne CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCCCCO)C2)c2ccccc21 ZINC000017544755 KH Annotated Anodyne O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544766 KH Annotated Anodyne CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)C1 ZINC000017576564 KH Annotated Anodyne COc1ccc2cc(/C(C)=N/N=C(\S)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)ccc2c1 ZINC000017576603 KH Annotated Mild NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000017577135 KH Annotated Clean NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000017577139 KH Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000017577172 KH Annotated Reactive NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 ZINC000017577176 KH Annotated Reactive COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017577245 KH Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017577250 KH Annotated Mild CCN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(CC)CC3)c2)CC1 ZINC000017595904 KH Annotated Anodyne COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(CC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596076 KH Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(CC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596078 KH Annotated Mild COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCN1CCOCC1 ZINC000017596142 KH Annotated Mild COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCN1CCOCC1 ZINC000017596144 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2 ZINC000017654288 KH Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2 ZINC000017654291 KH Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(CCc3ccccn3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654324 KH Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(CCc3ccccn3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654325 KH Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1 ZINC000017654381 KH Annotated Anodyne CCC1(CC)C(=O)C2=C3[C@@H](C[C@H](C(=O)OC)C[C@@H](C(=O)OC)[C@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2C ZINC000017654879 KH Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](C[C@H](C(=O)OC)C[C@@H](C(=O)OC)[C@@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2C ZINC000017654881 KH Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)[C@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2C ZINC000017654884 KH Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)[C@@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2C ZINC000017654886 KH Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]2C ZINC000017654889 KH Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]2C ZINC000017654891 KH Annotated Mild CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000017860879 KH Annotated Mild CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000017920507 KH Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000018269652 KH Annotated Mild CC1(C)OC[C@@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=S)SSC(=S)O[C@@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]32)O1 ZINC000194832706 KH Annotated Reactive CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=S)SSC(=S)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000194832722 KH Annotated Reactive CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=S)SSC(=S)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000194832744 KH Annotated Reactive COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000194952258 KH Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000194952276 KH Annotated Anodyne 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 ZINC000194997972 KH Annotated Anodyne O=S(=O)(N[C@@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1 ZINC000195080321 KH Annotated Anodyne CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000195116828 KH Annotated Mild NC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@H]3C=C[C@@H](N3)/C(c3ccc(C(N)=O)cc3)=C3\C=CC2=N3)cc1 ZINC000195135480 KH Annotated Anodyne NC(=O)c1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@H]3C=C[C@@H](N3)/C(c3ccc(C(N)=O)cc3)=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=C3\C=CC2=N3)cc1 ZINC000195135500 KH Annotated Anodyne NC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@H]3C=C[C@H]2N3)cc1 ZINC000195135518 KH Annotated Anodyne O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN2C[C@@]13[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1[C@]31C(=O)c3ccccc3[C@]21O ZINC000195140062 KH Annotated Mild O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN2C[C@@]13[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1[C@]31C(=O)c3ccccc3[C@@]21O ZINC000195140079 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000195148012 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000195148032 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000195148045 KH Annotated Mild O=c1nc([C@H]2C[C@]3(c4ccccc4)N[C@H]2CC[C@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 ZINC000195159018 KH Annotated Anodyne O=c1nc([C@H]2C[C@]3(c4ccccc4)N[C@@H]2CC[C@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 ZINC000195159032 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CC1 ZINC000195185142 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@@]23O[C@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@H]5[C@H]6C[C@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 ZINC000195185155 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@]23O[C@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CC1 ZINC000195185169 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@@]23O[C@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CC1 ZINC000195185185 KH Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195187336 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195187353 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195187365 KH Annotated Bother O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000195207732 KH Annotated Anodyne O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 ZINC000195207745 KH Annotated Anodyne COC(=O)CN1CCOCCOCCOCCOc2cc(C3=C4C(C)=CC(C)=[N+]4[B-](F)(F)n4c(C)cc(C)c43)ccc21 ZINC000195216245 KH Annotated Clean CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195216573 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195216589 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195216599 KH Annotated Bother CCCN(CCC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195230429 KH Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000195234689 KH Annotated Reactive COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000195234699 KH Annotated Reactive COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000195234711 KH Annotated Reactive COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000195241744 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000195241760 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000195241773 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000195241785 KH Annotated Anodyne COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@](O)(/C(C)=N\N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000195242410 KH Annotated Mild COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000195242427 KH Annotated Mild COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@H]1C2=O)C[C@](O)(/C(C)=N\N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000195242440 KH Annotated Mild COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@H]1C2=O)C[C@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000195242452 KH Annotated Mild CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000195255964 KH Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(COC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195259277 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(COC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195259289 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000195259302 KH Annotated Bother CC[C@@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)c(=O)oc(=O)c4c3C ZINC000195283594 KH Annotated Bother C=C(Cl)CN1C[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)OC[C@H]1CO ZINC000195294570 KH Annotated Mild CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000195295503 KH Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000195295515 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)CCC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195297931 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195297943 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)CCC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195297954 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195297967 KH Annotated Anodyne CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@@H]2CC(=O)S[S@]2=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195301449 KH Annotated Reactive CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@H]2CC(=O)S[S@]2=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195301458 KH Annotated Reactive CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@@H]2CC(=O)S[S@@]2=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195301467 KH Annotated Reactive CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@H]2CC(=O)S[S@@]2=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195301477 KH Annotated Reactive CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3BOC[C@@H]3C3CC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000195316328 KH Annotated Anodyne CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000195316349 KH Annotated Anodyne CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000195317594 KH Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2ccc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000195326733 KH Annotated Reactive COc1cc([C@H](O)[C@@H](CO)Oc2ccc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000195326741 KH Annotated Reactive COc1cc([C@@H](O)[C@H](CO)Oc2ccc([C@@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000195326749 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(=O)c1ccc(Cl)c(Cl)c1)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195340436 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195340447 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\NC(=O)c1ccc(Cl)c(Cl)c1)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195340454 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195340459 KH Annotated Reactive CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000195342807 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000195342816 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C ZINC000195342822 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C ZINC000195342830 KH Annotated Anodyne CC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)OC(C)=O ZINC000195346989 KH Annotated Reactive CC1=C(S(=O)(=O)O)C(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)c(S(=O)(=O)O)c(C)n1[B-]2(F)F ZINC000195354287 KH Annotated Anodyne C/C(N)=C1/C=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C1=O ZINC000195355848 KH Annotated Reactive CC1=C[C@@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]21 ZINC000195369195 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195375515 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195375527 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195375536 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CC/C(C)=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)C2 ZINC000195380234 KH Annotated Mild Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380506 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380510 KH Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380516 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380521 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000195384073 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000195384080 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000195384085 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000195384092 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000195384300 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000195384310 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000195384316 KH Annotated Mild Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000195384908 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000195384918 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000195384925 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000195384933 KH Annotated Anodyne O=C(O)CCN1C(=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 ZINC000195391799 KH Annotated Anodyne O=C(O)CCN1C(=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 ZINC000195391806 KH Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195402271 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195402274 KH Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195402281 KH Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@]34C=C[C@]2(C)O4)no1 ZINC000195402288 KH Annotated Anodyne C#CCCCO/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 ZINC000195408919 KH Annotated Mild C#CCCCO/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 ZINC000195408926 KH Annotated Mild C#CCCCO/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 ZINC000195408935 KH Annotated Mild C#CCCCO/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 ZINC000195408940 KH Annotated Mild Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(C=CS(=O)(=O)O3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000195411849 KH Annotated Reactive COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000195416222 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000195416230 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000195416238 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000195416246 KH Annotated Anodyne CO[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000195417002 KH Annotated Mild CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000195417016 KH Annotated Mild CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000195417023 KH Annotated Mild C[C@@]12C[C@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Br)[C@H]2C4 ZINC000195417703 KH Annotated Reactive C[C@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Br)[C@H]2C4 ZINC000195417709 KH Annotated Reactive C[C@@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Br)[C@H]2C4 ZINC000195417714 KH Annotated Reactive CCN(CC)CCN1C(=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 ZINC000195421574 KH Annotated Anodyne CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000195423249 KH Annotated Reactive CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000195423254 KH Annotated Reactive COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2[C@@H](C)S(=O)(=O)c1ccccc1 ZINC000195430273 KH Annotated Anodyne COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2[C@@H](C)S(=O)(=O)c1ccccc1 ZINC000195430281 KH Annotated Anodyne COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2[C@@H](C)S(=O)(=O)c1ccccc1 ZINC000195430287 KH Annotated Anodyne COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2[C@@H](C)S(=O)(=O)c1ccccc1 ZINC000195430294 KH Annotated Anodyne CCCCCCCCCCN[C@@H]1C[C@@H](O[C@@H]2C[C@@](O)([C@@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000195431063 KH Annotated Mild CCCCCCCCCCN[C@H]1C[C@@H](O[C@@H]2C[C@@](O)([C@@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000195431070 KH Annotated Mild CCCCCCCCCCN[C@@H]1C[C@H](O[C@@H]2C[C@@](O)([C@@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000195431078 KH Annotated Mild CCCCCCCCCCN[C@H]1C[C@H](O[C@@H]2C[C@@](O)([C@@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000195431083 KH Annotated Mild N#Cc1nc([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)oc1N ZINC000195431118 KH Annotated Mild N#Cc1nc([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)oc1N ZINC000195431129 KH Annotated Mild C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000195442123 KH Annotated Anodyne C[C@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000195442128 KH Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000195442135 KH Annotated Anodyne C[C@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000195442139 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC[C@@H](C)C2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000195450260 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC[C@H](C)C2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000195450267 KH Annotated Anodyne C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@H]23)C1=O ZINC000195451146 KH Annotated Anodyne C[C@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@H]23)C1=O ZINC000195451153 KH Annotated Anodyne C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@H]23)C1=O ZINC000195451158 KH Annotated Anodyne C[C@H]1CC(=O)N(c2ccccc2C(=O)O[C@H]2CN(CCCc3ccccc3)[C@@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@H]23)C1=O ZINC000195451165 KH Annotated Anodyne CO[C@@H]1O[C@@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1Br ZINC000195457503 KH Annotated Reactive CO[C@H]1O[C@@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1Br ZINC000195457508 KH Annotated Reactive CO[C@@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1Br ZINC000195457511 KH Annotated Reactive CO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1Br ZINC000195457516 KH Annotated Reactive c1ccc([C@@H]2N[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]4CN[C@@H]2[C@H]43)cc1 ZINC000195458589 KH Annotated Reactive C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000195465392 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000195465398 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000195465403 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000195465408 KH Annotated Mild COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@H]2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4 ZINC000195465675 KH Annotated Mild COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H](N3)[C@H]21)OCO4 ZINC000195465681 KH Annotated Mild COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@H]2[C@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4 ZINC000195465688 KH Annotated Mild COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H](N3)[C@H]21)OCO4 ZINC000195465694 KH Annotated Mild OC[C@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ncnc2c(Br)cc(Br)cc12)=N/Nc1ncnc2c(Br)cc(Br)cc12 ZINC000195465952 KH Annotated Mild OC[C@H](O)[C@H](O)[C@@H](O)C(/C=N\Nc1ncnc2c(Br)cc(Br)cc12)=N/Nc1ncnc2c(Br)cc(Br)cc12 ZINC000195465957 KH Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)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 ZINC000195466222 KH Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)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 ZINC000195466229 KH Annotated Reactive C[C@@H](CCO)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 ZINC000195468100 KH Annotated Anodyne C[C@@H](CCO)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 ZINC000195468104 KH Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195471595 KH Annotated Anodyne CC(=O)O[C@H]1CO[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195471601 KH Annotated Anodyne CCOP(=O)(OCC)O[C@@H]1C[C@@H](n2cc(C)c(=O)n(C)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C ZINC000195474830 KH Annotated Reactive CCOP(=O)(OCC)O[C@H]1C[C@@H](n2cc(C)c(=O)n(C)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C ZINC000195474834 KH Annotated Reactive CCOP(=O)(OCC)O[C@@H]1C[C@H](n2cc(C)c(=O)n(C)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C ZINC000195474838 KH Annotated Reactive CCOP(=O)(OCC)O[C@H]1C[C@H](n2cc(C)c(=O)n(C)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C ZINC000195474841 KH Annotated Reactive COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000195475726 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000195475730 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000195475735 KH Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000195475740 KH 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@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000195476242 KH Annotated Anodyne COC(=O)C/C=C\[C@@H](C)[C@H](/C=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195482592 KH Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195482596 KH Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@H](/C=N/O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195482600 KH Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N/O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195482605 KH Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195482859 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195482863 KH Annotated Reactive COC(=O)[C@]12C[C@H]3C=C[C@H]1N(C3)[C@@H](CBr)c1c2n(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000195483763 KH Annotated Reactive COC(=O)[C@]12C[C@@H]3C=C[C@H]1N(C3)[C@@H](CBr)c1c2n(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000195483768 KH Annotated Reactive CO[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195484062 KH Annotated Mild CO[C@H]1O[C@@H](C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195484066 KH Annotated Mild CO[C@@H]1O[C@H](C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195484071 KH Annotated Mild CO[C@H]1O[C@H](C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000195484077 KH Annotated Mild CCCCN(C)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000195484813 KH Annotated Anodyne CCCCN(C)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000195484817 KH Annotated Anodyne CC(=O)O/C(=C(/C#N)C(=O)O)[C@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000195487870 KH Annotated Reactive CC(=O)O/C(=C(/C#N)C(=O)O)[C@@H]1[C@H](C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000195487875 KH Annotated Reactive CC(=O)O/C(=C(/C#N)C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000195487876 KH Annotated Reactive CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195489531 KH Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195489537 KH Annotated Anodyne CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1 ZINC000195490127 KH Annotated Mild COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccc(Cl)cc3)=CC2=O)[C@@]12OC(c1ccc(Cl)cc1)=CC2=O ZINC000195497898 KH Annotated Mild COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(OC(c3ccc(Cl)cc3)=CC2=O)[C@@]12OC(c1ccc(Cl)cc1)=CC2=O ZINC000195497904 KH Annotated Mild COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000195499293 KH Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000195499294 KH Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)c1 ZINC000195499297 KH Annotated Anodyne Nc1cc2c(nnn2[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)[nH]1 ZINC000195501547 KH Annotated Anodyne Nc1cc2c(nnn2[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)[nH]1 ZINC000195501551 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1nc(/C=C/c2ccc(Cl)cc2)c(=O)n(/N=C/c2ccccc2)c1=S ZINC000195514416 KH Annotated Mild CC(=O)O[C@H]1CO[C@@H](n2nc(/C=C/c3ccc(Cl)cc3)c(=O)n(/N=C/c3ccccc3)c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195514418 KH Annotated Mild CC(=O)O[C@@H]1[C@@H](n2nc(/C=C/c3ccc(Cl)cc3)c(=O)n(/N=C/c3ccccc3)c2=S)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000195514420 KH Annotated Mild CC(=O)O[C@H]1CO[C@H](n2nc(/C=C/c3ccc(Cl)cc3)c(=O)n(/N=C/c3ccccc3)c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195514422 KH Annotated Mild CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195515765 KH Annotated Reactive CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195515766 KH Annotated Reactive CC1(C)OC[C@@H]([C@@H]2O[C@@H](N3O[C@H](CI)C[C@@H]3c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]23)O1 ZINC000195516154 KH Annotated Reactive CC1(C)OC[C@H]([C@@H]2O[C@@H](N3O[C@H](CI)C[C@@H]3c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]23)O1 ZINC000195516155 KH Annotated Reactive CC1(C)OC[C@@H]([C@H]2O[C@@H](N3O[C@H](CI)C[C@@H]3c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]23)O1 ZINC000195516156 KH Annotated Reactive CC1(C)OC[C@H]([C@H]2O[C@@H](N3O[C@H](CI)C[C@@H]3c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]23)O1 ZINC000195516159 KH Annotated Reactive 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\c1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000195524394 KH Annotated Mild CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000195525330 KH Annotated Mild CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000195525332 KH Annotated Mild COCc1cn([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 ZINC000195759172 KH Annotated Reactive COCc1cnnn1[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 ZINC000195759218 KH Annotated Reactive CCOC(=O)c1nnn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1C(=O)OCC ZINC000195759236 KH Annotated Reactive COC(=O)[C@@]12C3=NO[C@]1(C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@@H](OCc1ccccc1)CC3 ZINC000195761017 KH Annotated Reactive COC(=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 ZINC000195763880 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO[P@](=O)(O)C(=O)O)c1=O ZINC000195763890 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Br)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000195771620 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000195771627 KH Annotated Reactive C=CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000195771632 KH Annotated Reactive CCOP(=O)(OCC)O[C@@H]1C[C@@H](n2cc(C)c(=O)n(C)c2=O)O[C@H]1CO[Si](C)(C)C(C)(C)C ZINC000195773005 KH Annotated Reactive Cc1cc(N)cc(C)c1[S@](=O)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 ZINC000195802772 KH Annotated Anodyne CCC(=O)N(C)[C@H](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 ZINC000195809323 KH Annotated Anodyne CCOC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000195813374 KH Annotated Reactive CNC(=O)CCCCCn1c(=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 ZINC000195813718 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O ZINC000195840175 KH Annotated Reactive C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@]2(C)[C@H]1CC(=O)O[C@H]2c1ccoc1 ZINC000195858620 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2OC(C)=O)[C@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000195862777 KH Annotated Anodyne O=C(O[C@@H]1[C@@H](SCCO)c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4cc(O)c(O)c(O)c4)[C@@H]3O)c2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000195864303 KH Annotated Clean O=C(O[C@H]1[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2SCCO)c1cc(O)c(O)c(O)c1 ZINC000195873029 KH Annotated Clean CC[C@@H](C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc4c(c(OC)c3[C@@]1(O)[C@@H]2O)OCO4 ZINC000195884515 KH Annotated Anodyne C=C1C[C@@H]2O[C@@H]([C@H]3[C@H](C(C)C)C[C@@H](OC(C)=O)[C@](C)(OC(C)=O)[C@@H]23)[C@@](C)(OC(C)=O)CC[C@H]1N(C)C(C)=O ZINC000195889323 KH Annotated Mild COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)(C2=O)[C@@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@@H]3c2ccccc2)OCO5)cc1 ZINC000195893193 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=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 ZINC000195896827 KH Annotated Anodyne CC[C@@H](C)C(=O)N[C@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc4c(c(OC)c3[C@@]1(O)[C@@H]2O)OCO4 ZINC000195967902 KH Annotated Anodyne O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccc(Br)cc34)c3ccccc3N[C@H]21 ZINC000195973305 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000196004806 KH Annotated Anodyne C[C@H]1c2[nH]c(N)nc2[C@]2(O)C[C@H]1c1c(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c[nH]c1C2=O ZINC000196012444 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)(C2=O)[C@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000196043822 KH Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000196045995 KH Annotated Mild CC(=O)c1cc2c(=O)c3c(C(=O)O)cc(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O ZINC000196068543 KH Annotated Clean COCc1c(-c2cc3c(=O)c4c(C(=O)O)c(O)c(O)cc4oc3c(C(C)=O)c2C)oc2cc(O)c(O)c(C(=O)O)c2c1=O ZINC000196068561 KH Annotated Clean CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)cc(C(=O)O)c2c1=O ZINC000196068634 KH Annotated Clean CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](c3ccc4c(c3O)C(=O)c3c(cc(O)c5c(=O)cc([C@@]6(C)O[C@H]6C)oc35)C4=O)C[C@]2(C)N(C)C)O[C@H](C)[C@H]1O ZINC000196082783 KH Annotated Clean Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000196125642 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000196125650 KH Annotated Reactive COc1cc2cc(c1Cl)N(C)C(=O)/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 ZINC000196319829 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(N(C)C)cc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cc(C)cc(C)n1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000197086493 KH Annotated Mild in-vivo 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@@](O)([C@@H](OC(C)=O)[C@@]132)C4(C)C ZINC000197185196 KH 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)C(=O)N(C)[C@@H]2[C@@H]4C[C@H]53)cc1OC ZINC000197247345 KH Annotated Anodyne CCC(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@](C)(C2=O)[C@@H]([C@@H](O)C(=O)OC)C1(C)C ZINC000197293931 KH Annotated Anodyne Nc1ncc([C@@H]2[C@@H](c3cnc(N)[nH]3)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000197295562 KH Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6cc7ccccc7[n+]([O-])c6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000197909851 KH Annotated Anodyne CC(C)C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)c2coc(n2)-c2csc(n2)[C@@H]2CCCN2C1=O ZINC000197963919 KH 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)CCCN=C(N)N)NC(=O)[C@@H](C(C)C)NC1=O ZINC000197970231 KH 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)CCCN=C(N)N)NC(=O)[C@@H](C(C)C)NC1=O ZINC000197970237 KH Annotated Mild CC(=O)Oc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OC(C)=O)c3OC(C)=O)cc(C(=O)N[C@H](C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@H]4C(=O)O)c3ccccc3)c2)c1OC(C)=O ZINC000197987743 KH Annotated Anodyne COc1c(Br)c(O)c(Br)c2c1C(=O)c1c(O)cc(C[C@H](C)OS(=O)(=O)O)c(Br)c1C2=O ZINC000198024939 KH Annotated Clean COc1c(Br)c(O)c(Br)c2c1C(=O)c1c(cc(C[C@H](C)OS(=O)(=O)O)c(Br)c1O)C2=O ZINC000198024950 KH Annotated Clean CCCC[C@H](/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O)OC(C)=O ZINC000198042901 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000198127472 KH Annotated Mild Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCN4CCN(Cc5ccc(F)cc5)CC4)nn3c2C)cc1 ZINC000198379634 KH Annotated Anodyne Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCN4CCN(CCc5ccccc5)CC4)nn3c2C)cc1 ZINC000198379734 KH Annotated Anodyne Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCN4CCCN(S(=O)(=O)c5ccc(C)cc5)CC4)nn3c2C)cc1 ZINC000198398618 KH 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]1O ZINC000198421107 KH Annotated Mild 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(OC)c3)cc2OC)cc(OC)c1O ZINC000198820102 KH 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(OC)c3)cc2OC)cc(OC)c1O ZINC000198820122 KH Annotated Anodyne CC1=CC(=O)C[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 ZINC000198920094 KH Annotated Mild COc1cc(O)c2c3c1C(=O)c1c(O)cc(C)c4oc(=O)c(c-3c14)C(=O)[C@]21C(=O)c2c(O)cc(O)cc2C=C1C ZINC000198955065 KH Annotated Anodyne C[N+](C)(C)C[C@H](c1c[nH]c2cc(Br)ccc12)c1c(=O)c(NC(=O)CS(=O)(=O)O)c2[nH]ccc3[nH]ccc1c32 ZINC000198957515 KH Annotated Bother CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000199131169 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(C[C@@H]6CC[C@H](C5)N6)OC4=O)cn3)nc2n1C1CCCC1 ZINC000199163879 KH Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1CCCN1CCCC1=O ZINC000199201103 KH Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1CCCN1CCCC1=O ZINC000199201120 KH 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]1O ZINC000199202093 KH Annotated Mild O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199203089 KH Annotated Anodyne C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1OO ZINC000199204876 KH Annotated Reactive O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199208983 KH Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCC1CCCCC1 ZINC000199209047 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209427 KH Annotated Anodyne 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)N1CCc1ccccc1 ZINC000199210066 KH 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)N1CCc1ccccc1 ZINC000199210147 KH Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1 ZINC000199226213 KH Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000199240983 KH 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 ZINC000199361134 KH Annotated Anodyne CCOC1=C2[C@H](c3ccc(CC)cc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000199361388 KH Annotated Anodyne CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000199361418 KH Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000199363763 KH Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000199363783 KH Annotated Anodyne COc1ccc(C2=Nc3ccccc3NC(=O)[C@@H]2N(CCCn2ccnc2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000199396858 KH Annotated Anodyne COc1ccc(C2=Nc3ccccc3NC(=O)[C@H]2N(CCCn2ccnc2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000199396875 KH Annotated Anodyne CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccs2)C3=N1 ZINC000199421587 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccs2)C3=N1 ZINC000199421602 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C3=N1 ZINC000199421699 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C3=N1 ZINC000199421717 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2C)C3=N1 ZINC000199421745 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2C)C3=N1 ZINC000199421766 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2)C3=N1 ZINC000199421839 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2)C3=N1 ZINC000199421857 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(F)cc2)C3=N1 ZINC000199421893 KH Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(F)cc2)C3=N1 ZINC000199421904 KH Annotated Mild CC(=O)OC/C1=C/[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)C ZINC000199432604 KH Annotated Anodyne CC[C@H](C)Cc1ccc2c(c1O)C(=O)O[C@H](C[C@@H](O)/C=C/c1coc(C[C@H](O)[C@H](C)[C@H](O)CC)n1)C2 ZINC000199467538 KH 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(=C[C@H](OO)[C@H]3[C@@H]3COC(=O)C3)[C@]12C ZINC000199553604 KH Annotated Reactive C#CCN(Cc1cccc(F)c1)C(=O)c1nnc2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2n1 ZINC000199731083 KH Annotated Mild C#CCN(Cc1cccc(F)c1)C(=O)c1nnc2c3cc(F)ccc3n(S(=O)(=O)c3ccc(OC)cc3)c2n1 ZINC000199731103 KH Annotated Mild COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1cc(F)ccc1n3S(=O)(=O)c1ccc(C)cc1 ZINC000199731770 KH Annotated Anodyne COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1cc(OC)ccc1n3S(=O)(=O)c1ccc(C)cc1 ZINC000199732221 KH Annotated Anodyne COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1cc(OC)ccc1n3S(=O)(=O)c1ccc(F)cc1 ZINC000199732247 KH Annotated Anodyne COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1cc(F)ccc1n3S(=O)(=O)c1cccc(C)c1 ZINC000199733374 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000199742491 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000199742527 KH 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(Cc3ccccc3)C2=O)CC1 ZINC000199742873 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743247 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743274 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743610 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743861 KH Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCC2=CCCCC2)C1=O ZINC000199744240 KH Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199745234 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199745265 KH 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(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000199745639 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199745673 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199747529 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199747558 KH 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(Cc3ccccc3)C2=O)CC1 ZINC000199747885 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2ccccc2)C1=O ZINC000199747984 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000199748381 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000199748532 KH 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(Cc3ccccc3)C2=O)CC1 ZINC000199748567 KH 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(CCc2ccc(OC)c(OC)c2)C1=O ZINC000199748666 KH Annotated Anodyne O=C1Oc2c(O)cc(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)c3cc(C4=C(O)/C(=C(\C(=O)O)c5ccc(O)cc5)OC4=O)cc(c23)C1=O ZINC000199828249 KH Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@H]2[C@@H](c3ccc(O)c(OC)c3)c3cc(O)c(OC)cc3C[C@H]2CO)ccc1O ZINC000199856622 KH Annotated Anodyne CN1CCn2nc(Nc3cc(-c4cccc(N5Cc6cc(C(C)(C)C)sc6C5=O)c4CO)nn(C)c3=O)cc2C1 ZINC000199976038 KH Annotated Anodyne CN1CCn2nc(Nc3cc(-c4cccc(N5Cc6cc(C(C)(C)C)sc6C5=O)c4CO)n[nH]c3=O)cc2C1 ZINC000199977402 KH Annotated Anodyne COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2 ZINC000002121155 KH Annotated Anodyne COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2 ZINC000002121160 KH Annotated Anodyne CCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(Br)cc1 ZINC000002142490 KH Annotated Anodyne COc1ccc([C@H]2[C@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000002394524 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000002394525 KH Annotated Anodyne COc1cc(Br)c(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCOCCO)cc1OC ZINC000002480272 KH Annotated Anodyne COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3Br)c2C(=O)NCCOCCO)cc1 ZINC000002480946 KH Annotated Anodyne COc1cc(Br)c(-c2onc(-c3ccccc3F)c2C(=O)NCCOCCO)cc1OC ZINC000002483178 KH Annotated Anodyne COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCO)cc1OCc1ccccc1 ZINC000002484500 KH Annotated Bother CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000002486047 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000002486075 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000002486153 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2C)cc1 ZINC000002486176 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000002491562 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000002491569 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000002491709 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000002491712 KH Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000002491741 KH Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000002491743 KH Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000002491755 KH Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000002491757 KH Annotated Anodyne COc1ccc(Cl)cc1/N=C(\O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000020104693 KH Annotated Anodyne COc1c2c(c(C)c3c1[C@@H](OC)[C@H]1[C@](C)(C[C@@H](O)[C@]45O[C@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O ZINC000200197180 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN[C@]31C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccc(F)cc21 ZINC000200295547 KH Annotated Anodyne O=C(CC[C@]1(C[C@@H](O)c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCCN1CCCC1=O ZINC000200496107 KH Annotated Reactive O=C(CC[C@]1(C[C@H](O)c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCCN1CCCC1=O ZINC000200496141 KH Annotated Reactive O=C(CC[C@@]1(C[C@@H](O)c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCCN1CCCC1=O ZINC000200496177 KH Annotated Reactive O=C(CC[C@@]1(C[C@H](O)c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCCN1CCCC1=O ZINC000200496213 KH Annotated Reactive COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)Nc2cccc(OC)c2)C(C)C)ccc1OC ZINC000200711334 KH Annotated Anodyne COc1c(O)cc2oc(-c3cc(C/C=C(/C)CO)c4c(c3)[C@H](OC)[C@@H](C(C)(C)O)O4)c(OC)c(=O)c2c1O ZINC000200721690 KH Annotated Anodyne CC(=O)NCCc1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](c1ccc4c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](NC(C)=O)O4)[C@@H](NC(C)=O)O3)[C@H](NC(C)=O)O2 ZINC000200806732 KH Annotated Clean CC(=O)NCCc1ccc2c(c1)O[C@@H](NC(C)=O)[C@H](c1ccc3c(c1)O[C@H](c1ccc4c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](NC(C)=O)O4)[C@@H](NC(C)=O)O3)O2 ZINC000200806774 KH Annotated Clean CC1(C)OC[C@H]([C@H]2O[P@@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@H]3OC(C)(C)O[C@H]32)O1 ZINC000200969172 KH Annotated Bother CC1(C)OC[C@H]([C@H]2O[P@@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]3OC(C)(C)O[C@H]32)O1 ZINC000200969565 KH Annotated Bother CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCc1ccc(C)o1 ZINC000201479679 KH Annotated Anodyne CCOC(=O)[C@@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000201481009 KH Annotated Anodyne CCOC(=O)N1C(=O)C[C@](Sc2ccc(OC)cc2)(C(=O)N2CCOCC2)[C@H]1c1ccc(OC)cc1 ZINC000201481667 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000201484424 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000201485136 KH Annotated Anodyne COCc1c(-c2cc3c(=O)c4cc(O)c(O)cc4oc3c(C(C)=O)c2C)oc2cc(O)c(O)c(C(=O)O)c2c1=O ZINC000201754412 KH Annotated Clean CC(=O)c1c(C)c(-c2cc(=O)c3c(C(=O)O)cc(O)cc3o2)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12 ZINC000201754937 KH Annotated Clean 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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000202051248 KH Annotated Anodyne C[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@]23OC(=O)C[C@]12CC(=O)[C@](C)(O)[C@@]3(C)COC(=O)c1ccccc1 ZINC000202176341 KH Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000202181896 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 ZINC000202192937 KH Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCc1ccc(OC)c(OC)c1 ZINC000203455872 KH Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C(=O)N(Cc2ccc(OC)cc2)C2=CCCC[C@@]21C(=O)OCC ZINC000203455944 KH Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCc1ccc(OC)c(OC)c1 ZINC000203456036 KH 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](C(C)(C)C)O[C@@H]2C ZINC000203456977 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203456985 KH 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(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000203457086 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203457094 KH Annotated Anodyne COCCCNC(=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 ZINC000203457820 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203458020 KH 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(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000203458027 KH 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(CCc2ccc(OC)c(OC)c2)C1=O ZINC000203458973 KH 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](C(C)C)O[C@@H]2C1CC1 ZINC000203459023 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459032 KH 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(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000203459109 KH 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(Cc2ccc3c(c2)OCO3)C1=O ZINC000203459571 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459893 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460219 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460225 KH Annotated Anodyne CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccco2)C1=O ZINC000203460232 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460318 KH Annotated Anodyne COCCCNC(=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 ZINC000203460536 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460649 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460674 KH 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(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000203460682 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccccc2)C1=O ZINC000203461287 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203461423 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203461444 KH 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(Cc3ccccc3)C2=O)CC1 ZINC000203461454 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461911 KH Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461919 KH Annotated Anodyne CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000203464501 KH Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)C3=CCCCCC[C@@]32C(=O)OCC)CC1 ZINC000203464511 KH Annotated Anodyne CCOC(=O)[C@]12CCCCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)N1CCOCC1 ZINC000203464591 KH Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCCC(C)C ZINC000203464957 KH Annotated Anodyne CCCCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)cc2)C2=CCN(C(=O)OC(C)(C)C)C[C@]21C(=O)OCC ZINC000203465003 KH Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCCCC1 ZINC000203465046 KH Annotated Anodyne CCCCOCCCNC(=O)C[C@H]1C(=O)N(Cc2ccc(OC)cc2)C2=CCCCC[C@@]21C(=O)OC ZINC000203466421 KH Annotated Anodyne CCOC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000203467457 KH Annotated Anodyne COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C[C@H]1[C@H](C)O ZINC000203467498 KH Annotated Anodyne CCOC(=O)CNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5cccc(C)c5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000203468653 KH Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)N(CCc3ccc(Cl)cc3)C3=CCCC[C@]32C(=O)OCC)CC1 ZINC000203469417 KH Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470515 KH Annotated Anodyne CCOC(=O)N1C(=O)C[C@](Sc2ccc(OC)cc2)(C(=O)N2CCN(c3ncccn3)CC2)[C@H]1c1ccc(OC)cc1 ZINC000203470907 KH Annotated Anodyne CCCN1CC(=O)N2[C@H](C[C@@]3(n4ccc5ccccc54)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]23)C1=O ZINC000203471091 KH Annotated Anodyne COc1ccc(CN2C[C@]3(C=C4CCCC[C@@H]4n4c(=O)n(-c5ccccc5)c(=O)n43)N=C2NC(=O)c2ccccc2)c(OC)c1 ZINC000203471568 KH Annotated Anodyne COc1ccc(CN2C[C@]3(C=C4CCCC[C@H]4n4c(=O)n(-c5ccccc5)c(=O)n43)N=C2NC(=O)c2ccccc2)c(OC)c1 ZINC000203471573 KH Annotated Anodyne O=C(NC1=N[C@@]2(C=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1Cc1ccccc1)c1ccccc1 ZINC000203471587 KH Annotated Anodyne O=C(NC1=N[C@@]2(C=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1Cc1ccccc1)c1ccccc1 ZINC000203471592 KH Annotated Anodyne COc1ccc(CN2C(NC(=O)OCc3ccccc3)=NC3=CC(C)(C)n4c(=O)n(-c5ccccc5)c(=O)n4[C@H]32)c(OC)c1 ZINC000203471687 KH Annotated Anodyne COc1ccc(CN2C(NC(=O)OCc3ccccc3)=NC3=CC(C)(C)n4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]32)c(OC)c1 ZINC000203471690 KH Annotated Anodyne COC(=O)[C@@H]1N=C(c2ccc(OC)cc2)O[C@]12C(=O)N(Cc1cn(-c3ccccc3)nn1)c1cccc(Cl)c12 ZINC000203473160 KH Annotated Anodyne COC(=O)[C@@H]1N=C(c2ccc(OC)cc2)O[C@]12C(=O)N(Cc1cn(Cc3ccccc3)nn1)c1cccc(Cl)c12 ZINC000203473175 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000203473432 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 ZINC000203473464 KH Annotated Anodyne CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@@H]21 ZINC000203473809 KH Annotated Anodyne C=C1[C@H](OC(C)=O)CC(=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 ZINC000203552716 KH Annotated Mild C=C1[C@H](OC(=O)CC)[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 ZINC000203552718 KH Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000203552742 KH Annotated Mild Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 ZINC000203757351 KH Annotated Bother fda CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204045940 KH Annotated Anodyne O=C(NCc1ccccc1)c1cccc(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1 ZINC000204316100 KH Annotated Anodyne CC1(C)OC[C@H]([C@H]2O[P@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]3OC(C)(C)O[C@H]32)O1 ZINC000204397062 KH Annotated Bother CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@H]3CCB(O)O3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204841940 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@@H]3CCB(O)O3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204841962 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@@H]3CCOB(O)C3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204845973 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@H]3CCOB(O)C3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204845990 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3cc(F)c4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204848294 KH Annotated Anodyne in-vitro CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3cccc4c3COB4O)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204850259 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)CCOB4O)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204851244 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)B(O)OC4)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204862794 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC[C@@H]3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204868971 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC[C@H]3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204868992 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@H]3CCB(O)OC3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204869983 KH Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@@H]3CCB(O)OC3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000204870003 KH Annotated Anodyne Cc1cccc(C)c1-n1ncc(C(=O)NCCN2CCOCC2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000020576139 KH Annotated Anodyne Cc1ccc(-n2ncc(C(=O)NCCN3CCOCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000020576163 KH Annotated Anodyne Cc1ccc(-n2ncc(C(=O)NCCN3CCN(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000020576173 KH Annotated Anodyne NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(S)nc3c2)CC1 ZINC000020645634 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000020781773 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000020781781 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000020781787 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000020781795 KH Annotated Anodyne Cc1ccc2oc(=O)n(CCCCO[P@@](=O)(O)OCCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c2c1 ZINC000205003510 KH Annotated Anodyne CC(C)(C)OC(=O)[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 ZINC000205062647 KH Annotated Mild CC(C)(C)OC(=O)[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 ZINC000205062690 KH Annotated Mild C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000205160579 KH Annotated Mild CS(=O)(=O)Nc1cccc(NC(=O)c2csc(N3CCN(Cc4ccc(Cl)cc4)C3=O)n2)c1 ZINC000205207697 KH Annotated Anodyne COc1cc(N(C)C)ccc1[C@]1(O)C(=O)N(Cc2cn(CCc3c[nH]c4ccccc34)nn2)c2ccc(F)cc21 ZINC000205213622 KH Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)c2cnc(N3CCN(Cc4cccc(C(F)(F)F)c4)C3=O)o2)c1 ZINC000205219304 KH Annotated Anodyne CC1=C[C@@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@]2(OC(=O)C(C)=C2OS(=O)(=O)O)[C@@H]2[C@@H](C)CC[C@@H]12 ZINC000205229289 KH Annotated Anodyne COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCO[Si](C)(C)C(C)(C)C)n1 ZINC000205247007 KH Annotated Reactive COc1cc(Br)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCO[Si](C)(C)C(C)(C)C)n1 ZINC000205250066 KH Annotated Reactive COc1cc(I)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCO[Si](C)(C)C(C)(C)C)n1 ZINC000205250088 KH Annotated Reactive O=C1NC(=O)N(C2CCN(C(=O)c3ccc(F)cc3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205331785 KH Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccc(F)cc3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205331803 KH Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccccc3)CC2)[C@@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205343928 KH Annotated Anodyne O=C1NC(=O)N(C2CCN(C(=O)c3ccccc3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 ZINC000205343939 KH Annotated Anodyne CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=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 ZINC000205363949 KH Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1cc(O)c([C@H]3O[C@H](C)[C@@H](C)c4c(C)c(O)c(C(=O)O)c(O)c43)c(O)c1C2=O ZINC000205378331 KH Annotated Clean CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C ZINC000205428620 KH Annotated Anodyne COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CC(C)(C)NC3=O)c1 ZINC000205442991 KH Annotated Anodyne O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@]2(F)CNCC[C@H]2c2ccc(F)cc2)cc1F ZINC000205510455 KH Annotated Anodyne O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@]2(F)CNCC[C@@H]2c2ccc(F)cc2)cc1F ZINC000205510470 KH Annotated Anodyne O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@]2(F)CNCC[C@H]2c2ccc(F)cc2)cc1F ZINC000205510483 KH Annotated Anodyne O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@]2(F)CNCC[C@@H]2c2ccc(F)cc2)cc1F ZINC000205510498 KH Annotated Anodyne CN1CCC[C@@]2(C1)CN(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C(=O)O2 ZINC000205541973 KH Annotated Anodyne CN1CCC[C@]2(C1)CN(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C(=O)O2 ZINC000205541986 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@@H]5CC4=O)cn3)nc2n1C1CCCCCC1 ZINC000205543327 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCCCC1 ZINC000205543338 KH Annotated Anodyne CCC1=CN2CCC3=c4ccccc4=NC3=C2C=C1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/CO)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24 ZINC000205669184 KH Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCCCN)cc1Br)=NO2 ZINC000205676277 KH Annotated Mild CC1(C)C=C2[C@@H](N(Cc3ccc4c(c3)OCO4)C(=N)N2C(=O)OCc2ccccc2)n2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000205705278 KH Annotated Anodyne CC1(C)C=C2[C@H](N(Cc3ccc4c(c3)OCO4)C(=N)N2C(=O)OCc2ccccc2)n2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000205705298 KH Annotated Anodyne O=C(CN1CCN(C(=O)n2nc(Br)nc2Br)CC1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000205849395 KH Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@@H](OC(C)=O)[C@@]2(C[C@H]2O[C@@H](c4ccc(O)c(O)c4)O[C@@]24[C@H]1C[C@H](O)C4(C)C)C[C@@]3(C)O ZINC000205950705 KH Annotated Mild O=C1CCC[C@H]2[C@@H](Cc3ccccc3)[C@@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@]23CCCN13 ZINC000206040333 KH Annotated Bother COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O ZINC000206095026 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O ZINC000206095052 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1c[nH]c(=O)c(Cl)c1)C2=O ZINC000206095087 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1c[nH]c(=O)c(Cl)c1)C2=O ZINC000206095114 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1 ZINC000206095137 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1 ZINC000206095160 KH Annotated Mild COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1ccc([C@@H](O)CNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)cc1)=NO2 ZINC000206289347 KH Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCN(O)C=O)cc1Br)=NO2 ZINC000206289434 KH Annotated Anodyne C[C@H]1CN(c2cnn(C/C=C\c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000206759779 KH Annotated Bother C[C@H]1CN(c2cnn(C/C=C\c3ccc(NC(=O)c4ccc5nonc5c4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000206759882 KH Annotated Anodyne CC(C)S(=O)(=O)N1CCN(Cc2ccc3c(c2)nc(NC(=O)c2ccsc2)n3C[C@@H](O)c2ccccc2)CC1 ZINC000206836724 KH Annotated Anodyne CC(C)CN(c1nc(C(=O)NNC(=O)[C@@H](CC2CC2)NC(=O)c2cc3cc(OCCN(C)C)ccc3o2)cs1)C1CC1 ZINC000206845944 KH Annotated Reactive CC(C)[C@@H]1NC(=O)[C@H]2N(CCC2(C)C)C(=O)C/N=C(/N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000206891606 KH Annotated Anodyne COCc1cn([C@H]2[C@@H](C)CN(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@H]2N)nn1 ZINC000207149333 KH Annotated Anodyne Cc1cn([C@H]2[C@@H](C)CN(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@H]2N)nn1 ZINC000207166718 KH Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@H]1N ZINC000207198047 KH Annotated Anodyne COC(=O)N(C)[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N ZINC000207255685 KH Annotated Anodyne COC(=O)N(C)[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@H]1N ZINC000207270761 KH Annotated Anodyne CCCC(=O)c1c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c1O ZINC000207614007 KH Annotated Anodyne CN1CCN(C(=S)SCC(CSC(=S)N2CCN(C)CC2)C(=O)c2cnc3ccccc3c2)CC1 ZINC000207754342 KH Annotated Anodyne O=C(c1cnc2ccccc2c1)C(CSC(=S)N1CCOCC1)CSC(=S)N1CCOCC1 ZINC000207754402 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O ZINC000208949734 KH Annotated Mild CCCC(=O)c1cnn(C2CCN(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C ZINC000209145230 KH Annotated Anodyne CCCCSCCCNC(=O)[C@@H]1CN[C@@H]2CC[C@H](S(=O)(=O)Nc3cccc(C(F)(F)F)c3)C[C@@H]2C1=O ZINC000209364558 KH Annotated Anodyne COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3ccco3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000209564906 KH Annotated Reactive CC1CCC(Cn2c(N3CCO[C@@H]4CNCC[C@H]43)nc3cc(-c4nc(=O)o[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000209642454 KH Annotated Anodyne COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)c(OC)c(OC)c1 ZINC000021290020 KH Annotated Anodyne C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC(C)(O)C3)cn2)cs1)C(F)(F)F ZINC000210240703 KH Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 ZINC000210447307 KH Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1 ZINC000210450903 KH Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 ZINC000210450947 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)C(C)=CC[C@@H](OC(=O)C(C)C)[C@@H]2[C@@]2(C)CC[C@@]3(COC(=O)C3)O[C@@]12C ZINC000210803268 KH Annotated Anodyne CCCCCC[C@]1(O)[C@@](O)(COC(=O)c2c(C)cccc2O)[C@@H](Nc2ccc(C(C)(C)C)cc2)[C@H](N)[C@@]1(NC(=O)N(C)C)[C@H](C)O ZINC000211059499 KH Annotated Anodyne COc1c(CO[C@]2(C)C[C@@H]3O[C@@]34C(C)(C)[C@@H](Cl)CC[C@]4(C)[C@H]2C(=O)O)c(O)c(C=O)c2c1C(=O)O[C@@H]2OC ZINC000211213107 KH Annotated Reactive CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C ZINC000211332142 KH Annotated Anodyne CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C ZINC000211332224 KH Annotated Anodyne COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@@H]3N=CN(CCN4CCOCC4)C(=N)[C@H]32)cc1OC ZINC000211512971 KH Annotated Anodyne COc1cc([C@@H](O)[C@@H]2C(=O)N(c3ccc(O)cc3C(=O)O)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O ZINC000211750109 KH Annotated Anodyne Nc1noc2cc(NC(=O)[C@@H](O)[C@H]3OCCN(c4cccc(S(F)(F)(F)(F)F)c4)C3=O)ccc12 ZINC000211783876 KH Annotated Reactive Nc1noc2cc(NC(=O)[C@@H](O)[C@H]3OCCN(c4ccc(S(F)(F)(F)(F)F)cc4)C3=O)ccc12 ZINC000211818738 KH Annotated Reactive CC(C)[C@@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O ZINC000212084856 KH Annotated Anodyne in-vitro CC[C@H](C)/C(O)=C1/SC(CCO[P@@](=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N ZINC000215042494 KH Annotated Anodyne in-vitro CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CC[C@H]4[C@@H]5O)cn3)nc2n1C1CCCCCC1 ZINC000215382278 KH Annotated Anodyne CCOC(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2 ZINC000215444823 KH Annotated Anodyne COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(-c4ccccc4OC)n[nH]c(=O)c3c2)cc1 ZINC000215521127 KH Annotated Anodyne Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(COc4ccccc4Cl)n2CCO3)no1 ZINC000215755149 KH Annotated Mild O=C(NS(=O)(=O)N1CCC1)c1cc(I)c(OCC23CC4CC(CC(C4)C2)C3)cc1F ZINC000216251362 KH Annotated Anodyne CNS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F ZINC000216269380 KH Annotated Anodyne NC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)C/C1=N/OCc1ccccc1 ZINC000217114822 KH Annotated Mild NC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)C/C1=N/OCc1ccccc1 ZINC000217114845 KH Annotated Mild CS(=O)(=O)NC(=O)c1cc(I)c(OCC23CC4CC(CC(C4)C2)C3)cc1F ZINC000217384734 KH Annotated Anodyne O=C(NS(=O)(=O)N1CCC(O)CC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F ZINC000217397892 KH Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(NC(=O)N6CCN(S(C)(=O)=O)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217541546 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCn5ccnc5C)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217544309 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(C(=O)OC(C)(C)C)C[C@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217549352 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(C(=O)OC(C)(C)C)C[C@@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217549427 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(N(C)C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217549994 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NN5CCN(C6CCCC6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217552318 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(C(C)C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217555716 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(N6CCOCC6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217558905 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NN5CCCCC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217563200 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N(C)CCO)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217565533 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CCN6CCCCC6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217571137 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCC[C@@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217572322 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(CC(C)C)C[C@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217572572 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(OC)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217573011 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC(N6CCC(OC)CC6)C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217573403 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCN(CC)CC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217574079 KH Annotated Mild C=CCN1CC(=O)N2[C@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(C(C)=O)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217576825 KH Annotated Mild C=CCN1CC(=O)N2[C@H](CN(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(C(C)=O)CC6)nc5)cn(C)c34)C(=O)[C@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1 ZINC000217576908 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(C(C)=O)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217576999 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(C(C)=O)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217577085 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCNCC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217577417 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCNCC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217577503 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCCOC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217578331 KH Annotated Mild C=CCN1CC(=O)N2[C@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(NC(=O)N6CCN(S(C)(=O)=O)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217578405 KH Annotated Mild C=CCN1CC(=O)N2[C@H](CN(Cc3cccc4c(-c5ccc(NC(=O)N6CCN(S(C)(=O)=O)CC6)nc5)cn(C)c34)C(=O)[C@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1 ZINC000217578489 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(NC(=O)N6CCN(S(C)(=O)=O)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217578566 KH Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CC(N7CCN(C)CC7)C6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217583315 KH Annotated Mild O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC=C(F)F)CC1 ZINC000217613863 KH Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000217614746 KH Annotated Anodyne CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1 ZINC000217616931 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2F)CC1 ZINC000217621620 KH Annotated Anodyne CS(=O)(=O)c1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000217624824 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)F)CC1 ZINC000217626276 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2)CC1 ZINC000217633197 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1)N1CCC(O)(c2cccc(F)c2F)CC1 ZINC000217635278 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(COCC(F)(F)F)CC1 ZINC000217637642 KH Annotated Anodyne Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CCC(F)(F)F)CC4)cc3)cccc2s1 ZINC000217717303 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccns2)CC1 ZINC000217725181 KH Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2F)CC1 ZINC000217753285 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1 ZINC000217763009 KH Annotated Anodyne Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)sn1 ZINC000217795841 KH Annotated Anodyne Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000217796032 KH Annotated Anodyne Nc1cnc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CCCC(F)(F)F)CC4)cc3)cccc2n1 ZINC000217804141 KH Annotated Anodyne Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000217810011 KH Annotated Anodyne Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1 ZINC000218150275 KH Annotated Anodyne CC(=O)N1CCC(N2CCC(c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)N5CCN(C)CC5)c3C)C(=O)N4)CC2)CC1 ZINC000218175011 KH Annotated Anodyne O=C(NS(=O)(=O)N1CC2(CCO2)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F ZINC000218249450 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cc1 ZINC000218783787 KH Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 ZINC000218784893 KH Annotated Anodyne COc1cccc(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 ZINC000218792224 KH 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#N)cc1 ZINC000218960662 KH Annotated Mild C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(C)CC3)cn2)cs1)C(F)(F)F ZINC000218998755 KH Annotated Anodyne O[C@H]1[C@H](O)[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O[C@@H]1Cn1cc(C2CC2)nn1 ZINC000219000329 KH Annotated Anodyne O=C(NCCCCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219001585 KH Annotated Anodyne C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC[C@H](O)C3)cn2)cs1)C(F)(F)F ZINC000219003146 KH Annotated Anodyne C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC[C@@H](O)C3)cn2)cs1)C(F)(F)F ZINC000219003235 KH Annotated Anodyne O=C(CCBr)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219003662 KH Annotated Anodyne CC(C)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219004375 KH Annotated Anodyne CC1(O)CCN(c2cnc(C(=O)Nc3csc(-c4nncn4C4CC4)n3)cc2-n2cnc(C3CC3)c2)CC1 ZINC000219004418 KH Annotated Anodyne O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)C(Cl)Cl ZINC000219004462 KH Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1 ZINC000219012077 KH Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc32)[C@@H](Cn2cc(F)cn2)CN1 ZINC000219013767 KH Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(F)(F)C2)CN1 ZINC000219021989 KH Annotated Anodyne COc1cc(/C=N/N=C(\N)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC ZINC000219132768 KH 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]2O ZINC000219160058 KH Annotated Reactive CCN1C(=O)c2cccc3c(-n4cc(CN5CCCNCCN(Cc6cn(-c7ccc8c9c(cccc79)C(=O)N(CC)C8=O)nn6)CCCNCC5)nn4)ccc(c23)C1=O ZINC000219246767 KH Annotated Anodyne COCCN1CCN(c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c3c2COC(C)(C)C3)CC1 ZINC000219411169 KH Annotated Mild in-vitro COc1ncc(F)cc1[C@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2 ZINC000219501131 KH Annotated Mild COc1ncc(F)cc1[C@@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2 ZINC000219501213 KH Annotated Mild COc1nccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)c1Cl ZINC000219843101 KH Annotated Anodyne COc1nccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)c1Cl ZINC000219843163 KH Annotated Anodyne COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4C[C@H]5C[C@H]4CN5C(=O)CN(C)C)c3c2)cc(F)c1O ZINC000219860002 KH Annotated Anodyne Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccncn2)c1=O ZINC000219947348 KH Annotated Anodyne in-vitro O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCCN3CCCCC3)ccc1-2 ZINC000219955192 KH Annotated Anodyne O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCCN3CCCCC3)ccc1-2 ZINC000219955264 KH Annotated Anodyne N#Cc1cnn2c1N(C(=O)CN1CCN(Cc3ccccc3)CC1)CC=C2c1cccc(C(F)(F)F)c1 ZINC000022442861 KH Annotated Mild investigational O[C@H](COc1ncnc2c1ncn2[C@H]1CCCCO1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022449007 KH Annotated Anodyne Cc1cccc2nc3cccc(C(=O)NCCNCCNCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12 ZINC000022453042 KH Annotated Bother in-vitro COc1ncc(-n2nc(C)c3c2C(=O)N(c2cc(Cl)c(=O)n(C)c2)[C@@H]3c2ccc(Cl)cc2)c(OC)n1 ZINC000220139115 KH Annotated Anodyne COc1ncc(-n2nc(C)c3c2C(=O)N(c2cc(Cl)c(=O)n(C)c2)[C@H]3c2ccc(Cl)cc2)c(OC)n1 ZINC000220139196 KH Annotated Anodyne COc1ncc(-n2nc3c(c2C)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000220139445 KH Annotated Anodyne COc1ncc(-n2nc3c(c2C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000220139503 KH Annotated Anodyne CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O)Cc1ccccc1 ZINC000220158465 KH Annotated Mild CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O)Cc1ccccc1 ZINC000220158539 KH Annotated Mild CCc1nn(-c2cnc(OC)nc2OC)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O ZINC000220159837 KH Annotated Anodyne CCc1nn(-c2cnc(OC)nc2OC)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O ZINC000220159898 KH Annotated Anodyne O=C(COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O)Nc1ccccc1 ZINC000220180650 KH Annotated Anodyne O=C(COc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O)Nc1ccccc1 ZINC000220180716 KH Annotated Anodyne C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1 ZINC000220215408 KH Annotated Anodyne C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1 ZINC000220215500 KH Annotated Anodyne C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)C1CCCCC1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1 ZINC000220215596 KH Annotated Anodyne COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnn(C)c3n1)[C@@H]2c1ccc(Cl)cc1 ZINC000220262946 KH Annotated Anodyne COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnn(C)c3n1)[C@H]2c1ccc(Cl)cc1 ZINC000220263009 KH Annotated Anodyne Nc1nonc1-n1nnc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)c1-c1ccccc1 ZINC000220407247 KH Annotated Anodyne CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1 ZINC000220424112 KH Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@]4(COC(C)(C)O4)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000220452460 KH Annotated Anodyne CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2C#N)CC1 ZINC000220464023 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1 ZINC000220501879 KH Annotated Anodyne CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1 ZINC000220542289 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccn2)CC1 ZINC000220542471 KH Annotated Anodyne Nc1c(O)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)cc1 ZINC000220582861 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(F)n2)CC1 ZINC000220603622 KH Annotated Anodyne Cc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1 ZINC000220603717 KH Annotated Anodyne CS(=O)(=O)c1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1 ZINC000220662988 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccnc(F)c2)CC1 ZINC000220663177 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2O)CC1 ZINC000220680391 KH Annotated Anodyne Cc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1 ZINC000220680567 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ncccc2F)CC1 ZINC000220718932 KH Annotated Anodyne Cc1ncccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000220719206 KH Annotated Anodyne Cc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000220736374 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccnc2F)CC1 ZINC000220736454 KH Annotated Anodyne N#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCN(CC(F)(F)F)CC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000220820842 KH Annotated Mild O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@H](Nc1nccn3c(Br)cnc13)C2 ZINC000221043661 KH Annotated Anodyne N#C[C@H]1C[C@@H](NCCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221081497 KH Annotated Mild N#C[C@H]1C[C@H](NCCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221081637 KH Annotated Mild O=C(Cc1ccc(O)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(O)cc3)s2)s1 ZINC000221097883 KH Annotated Anodyne N#C[C@H]1C[C@@H](N(C2CC2)C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221185455 KH Annotated Mild N#C[C@H]1C[C@H](N(C2CC2)C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221185558 KH Annotated Mild N#C[C@H]1C[C@@H](N2CC(O)(C(F)(F)F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221214412 KH Annotated Mild N#C[C@H]1C[C@H](N2CC(O)(C(F)(F)F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221214529 KH Annotated Mild O=C(c1ccc(NS(=O)(=O)c2ccc3nsnc3c2)cc1)N1CCC(O)(Cc2ccccc2)CC1 ZINC000221259723 KH Annotated Anodyne N#C[C@H]1C[C@@H](N2CCC[C@@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221264692 KH Annotated Mild N#C[C@H]1C[C@H](N2CCC[C@@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221264810 KH Annotated Mild COc1ncccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000221266114 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)(F)F)CC1 ZINC000221271751 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2nc(Cl)cs2)CC1 ZINC000221280523 KH Annotated Anodyne CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000221281453 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)n2)CC1 ZINC000221282566 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc3c2OCCO3)CC1 ZINC000221283289 KH Annotated Anodyne COc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 ZINC000221285447 KH Annotated Anodyne COc1nc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12 ZINC000221286207 KH Annotated Anodyne CC(C)CC1(OP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000221295740 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1 ZINC000221302914 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000221435874 KH Annotated Mild COC(=O)N[C@H](C(=O)N[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)[C@H](C)O[Si](C)(C)C(C)(C)C ZINC000221575237 KH Annotated Reactive COC(=O)N[C@H](C(=O)N[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)[C@H](C)O[Si](C)(C)C(C)(C)C ZINC000221575289 KH Annotated Reactive CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(CNS(C)(=O)=O)c(F)c2)CC1 ZINC000221680935 KH Annotated Anodyne CN1O[C@H](OCC#Cc2ccccc2C#CCO)C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C ZINC000221725010 KH Annotated Reactive CN1O[C@@H](OCC#Cc2ccccc2C#CCO)C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C ZINC000221725060 KH Annotated Reactive C[Si](C)(C)CCOCn1c(CC(O)(COCc2ccccc2)COCc2ccccc2)cc(=O)[nH]c1=O ZINC000221725231 KH Annotated Anodyne O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)c(=O)[nH]1 ZINC000221772332 KH Annotated Anodyne Cc1ccc(OCC(F)(F)F)c(OCCN[C@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1 ZINC000221898873 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000221943142 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000221943199 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)N4CCCC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221951996 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)N4CCCC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221952054 KH Annotated Anodyne CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221957112 KH Annotated Anodyne CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221957172 KH Annotated Anodyne CO[C@@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221970709 KH Annotated Anodyne CO[C@@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221970767 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222076800 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222076857 KH Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1F ZINC000222077069 KH Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1F ZINC000222077125 KH Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000222077971 KH Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000222078050 KH Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222078142 KH Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222078198 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222078424 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222078486 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000222078846 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000222078903 KH Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222078982 KH Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222079034 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)N4CCC(F)(F)CC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222081980 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)N4CCC(F)(F)CC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222082041 KH Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)N2CCCCC2)cc1 ZINC000222082402 KH Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)N2CCCCC2)cc1 ZINC000222082452 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222082692 KH Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222082743 KH Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)sc3c2)cc1 ZINC000222117581 KH Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)sc3c2)cc1 ZINC000222117631 KH Annotated Anodyne COC[C@H](C)NC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222118571 KH Annotated Anodyne COC[C@H](C)NC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222118638 KH Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)sc3c2)cc1 ZINC000222120198 KH Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)sc3c2)cc1 ZINC000222120256 KH Annotated Anodyne CC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1 ZINC000222152185 KH Annotated Anodyne Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCCC6=O)CC5)cc4c3)n2)c1 ZINC000222323119 KH Annotated Anodyne CC(C)(C)OC(=O)N1CC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1 ZINC000222858260 KH Annotated Anodyne CNC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1 ZINC000222891624 KH Annotated Anodyne C=CC(=O)Nc1cccc(-n2c(=O)c(C)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1 ZINC000222972802 KH Annotated Anodyne N#C[C@H]1C[C@@H](N2CCC[C@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976245 KH Annotated Mild N#C[C@H]1C[C@H](N2CCC[C@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976315 KH Annotated Mild C[C@H](N[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)C1CC1 ZINC000222976683 KH Annotated Mild C[C@@H](N[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)C1CC1 ZINC000222976739 KH Annotated Mild C[C@H](N[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)C1CC1 ZINC000222976808 KH Annotated Mild C[C@@H](N[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)C1CC1 ZINC000222976868 KH Annotated Mild CN1CC[C@H](N(C)CC2CCN(c3nc(N4CC[C@H](C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000223009214 KH Annotated Anodyne CN1CC[C@H](N(C)CC2CCN(c3nc(N4CCC[C@H](C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000223009414 KH Annotated Anodyne COc1cc(OCc2csc(C3(NC(=O)CN(C)C)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000223010619 KH Annotated Anodyne CN1CC[C@H](N(C)CC2CCN(c3nc(N4CCC[C@@H]4C(N)=O)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000223012708 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(c2nc(N3CCC(CN(C)[C@@H]4CCN(C)C4)CC3)c3c(-c4ccccc4)csc3n2)C1 ZINC000223018322 KH Annotated Anodyne COC[C@H]1O[C@@H](Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)[C@H](OC)[C@H]1OC ZINC000223075886 KH Annotated Anodyne CN(C)CCOc1cc(NC(=O)c2cc(OCCN)cc(C(=O)Nc3cc(OCCN(C)C)c4ccccc4n3)n2)nc2ccccc12 ZINC000223132181 KH Annotated Anodyne CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNC(=O)C1 ZINC000223572933 KH Annotated Reactive CN1CCN(c2ccc(C(=O)Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)cc2)CC1 ZINC000223671565 KH Annotated Anodyne O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1ccc(N2CCOCC2)cc1 ZINC000223671689 KH Annotated Anodyne CN1CCN(C(=O)c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)cc2)CC1 ZINC000223695917 KH Annotated Anodyne O=CO[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OC=O)c3ccccc3)s2)s1)c1ccccc1 ZINC000223712571 KH Annotated Anodyne CNc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1 ZINC000224059547 KH Annotated Mild CNc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1 ZINC000224059605 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)c(F)c1)N(c1c[nH]c(=O)c(Cl)c1)C2=O ZINC000224059770 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)c(F)c1)N(c1c[nH]c(=O)c(Cl)c1)C2=O ZINC000224059824 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)c[nH]c1=O)C2=O ZINC000224065070 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)c[nH]c1=O)C2=O ZINC000224065116 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000224065519 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000224065571 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000224068253 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000224068303 KH Annotated Mild CN(C)CCOc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1 ZINC000224068371 KH Annotated Anodyne CN(C)CCOc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1 ZINC000224068422 KH Annotated Anodyne CNc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1 ZINC000224079208 KH Annotated Mild CNc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1 ZINC000224079266 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000224086393 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000224086451 KH Annotated Mild CNc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000224086887 KH Annotated Mild CNc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 ZINC000224086949 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000224090709 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000224090762 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000224100655 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000224100713 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000224124050 KH Annotated Mild COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000224124104 KH Annotated Mild CNc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000224124635 KH Annotated Mild CNc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 ZINC000224124689 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1 ZINC000224132959 KH Annotated Mild COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1 ZINC000224133009 KH Annotated Mild Nc1c(F)ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccccc4Cl)CC3)cc2)c1N ZINC000224373625 KH Annotated Anodyne CCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 ZINC000224676666 KH Annotated Anodyne CCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224682275 KH Annotated Anodyne COC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 ZINC000224682402 KH Annotated Anodyne Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(N)=O)cnn23)c1 ZINC000224696261 KH Annotated Anodyne O=C(NS(=O)(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12)C1CC1 ZINC000224702772 KH Annotated Anodyne Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)C4(C)COC4)cnn23)c1 ZINC000224711980 KH Annotated Anodyne CCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(C)cc3F)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224714606 KH Annotated Anodyne Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)NC(=O)N3CCOCC3)cnn12 ZINC000224724991 KH Annotated Anodyne CCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(C)cc3F)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224732099 KH Annotated Anodyne CC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000224741844 KH Annotated Anodyne CCOC(=O)[C@@H]1C[C@H]1CN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)[C@@H](C)c1ccc2c(c1)CCO2 ZINC000224854900 KH Annotated Anodyne CCOC(=O)[C@@H]1C[C@H]1CN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)[C@H](C)c1ccc2c(c1)CCO2 ZINC000224854945 KH Annotated Anodyne COc1cc(CN(C2CC(C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000224864370 KH Annotated Anodyne COc1cc(CN(C2CC(C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000224864410 KH Annotated Anodyne CCOC(=O)[C@H]1C[C@H]1CN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)[C@@H](C)c1ccc2c(c1)CCO2 ZINC000224867994 KH Annotated Anodyne CCOC(=O)[C@H]1C[C@H]1CN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)[C@H](C)c1ccc2c(c1)CCO2 ZINC000224868040 KH Annotated Anodyne Cc1ccc(F)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)C4CC4)cnn23)c1 ZINC000224899184 KH Annotated Anodyne CC1(C)CC(=O)C(/C=N/CCN2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1 ZINC000022808476 KH Annotated Mild COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCN(C)CC3)o2)ccc1-c1cnco1 ZINC000022925764 KH Annotated Anodyne OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3I)CC2)CC1 ZINC000022926618 KH Annotated Anodyne O=C1[C@@H]2[C@H](C(=O)N1CCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 ZINC000022933107 KH Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1C[C@H]31 ZINC000022933110 KH Annotated Anodyne Cn1cnc2c(SC[C@@H](O)CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ncnc21 ZINC000022935785 KH Annotated Anodyne Cn1cnc2c(SC[C@H](O)CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ncnc21 ZINC000022935788 KH Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-c3ccncc3)ncnc21 ZINC000022937631 KH Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2ccncc2)c2ncnc1-2 ZINC000022937635 KH Annotated Anodyne Nc1nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(N)c1Cc1ccccc1O ZINC000022941224 KH Annotated Anodyne COc1ccc(-c2cccc(F)c2)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ccncn3)ccc12 ZINC000225108646 KH Annotated Anodyne CO[C@@H]1CCN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1 ZINC000225231297 KH Annotated Anodyne CO[C@H]1CCN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1 ZINC000225231334 KH Annotated Anodyne O=C(NS(=O)(=O)N1CCOCC1)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)cc1F ZINC000225249381 KH Annotated Anodyne COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=C[C@@H]4CN(CC(=O)N5CCC[C@H]5CO)C[C@@H]4C3)cc12 ZINC000226082099 KH Annotated Mild COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=C[C@H]4CN(CC(=O)N5CCC[C@H]5CO)C[C@@H]4C3)cc12 ZINC000226082107 KH Annotated Mild O[C@@H](COc1ncnc2c1ncn2[C@@H]1CCCCO1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023257029 KH Annotated Anodyne O[C@H](COc1ncnc2c1ncn2[C@@H]1CCCCO1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023257033 KH Annotated Anodyne O[C@@H](COc1ncnc2c1ncn2[C@H]1CCCCO1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023257036 KH Annotated Anodyne CC(=O)O[C@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000230049498 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O ZINC000230049509 KH Annotated Mild in-man CC[C@@H]1[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@@H](CC)[C@H]4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@H]1C ZINC000230052473 KH Annotated Anodyne in-man CC[C@@H]1[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@H]1C ZINC000230052482 KH Annotated Anodyne in-man CC[C@@H]1[C@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)[C@@H](CC)[C@H]4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@H]1C ZINC000230052490 KH Annotated Anodyne in-man CC[C@@H]1[C@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@H]1C ZINC000230052497 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000230077960 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000230077967 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000230077971 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000230077977 KH Annotated Anodyne in-man O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000230098233 KH Annotated Clean in-man O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000230098242 KH Annotated Clean in-man O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000230098249 KH Annotated Clean in-man O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000230098256 KH Annotated Clean in-man C[C@H](NS(C)(=O)=O)c1cccc(CC(=O)/N=C(/N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1 ZINC000230500112 KH Annotated Mild CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1 ZINC000230509175 KH Annotated Anodyne CCCC1=NC=C[C@@H]1c1cc(-c2cnc(NC(=O)N3CCC[C@@H]3C(N)=O)s2)ccc1S(C)(=O)=O ZINC000230815698 KH Annotated Anodyne CCCC1=NC=C[C@H]1c1cc(-c2cnc(NC(=O)N3CCC[C@@H]3C(N)=O)s2)ccc1S(C)(=O)=O ZINC000230815719 KH Annotated Anodyne CCCC1=NC=C[C@@H]1c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccc1S(C)(=O)=O ZINC000230815744 KH Annotated Anodyne CCCC1=NC=C[C@H]1c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccc1S(C)(=O)=O ZINC000230815768 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)[C@H](C)CC ZINC000238730944 KH Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238731227 KH Annotated Mild CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000238731518 KH Annotated Mild COC1=C(OC)C(=O)[C@@]23COc4c5c(cc(c42)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](C)[C@@](C)(O)[C@H](OC(C)=O)C3=C1)OCO5 ZINC000238731532 KH Annotated Mild Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H](c3cc4c(cc3O)O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2O)cc1 ZINC000238731550 KH Annotated Clean CO[C@@]12O[C@@]34[C@@H]5O[C@@]6(C(C)C)C[C@@H]3[C@@](C)(CC[C@]4(O)O[C@@H](C(C)(C)C=C1C)[C@]52O)[C@H](c1ccoc1)O6 ZINC000238731567 KH Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)c(O)cc2c1[C@H]1Oc3cc(O)ccc3[C@@H](O)[C@@H]1OC2 ZINC000238731575 KH Annotated Clean COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@@H](C(=O)NCCc3ccc(O)cc3)[C@@H]2COC(C)=O)ccc1O ZINC000238731578 KH 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](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000238731728 KH Annotated Anodyne COc1cc(/C=C\C(=O)O[C@H]2C[C@@H]3C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H]2C)ccc1O ZINC000238731948 KH Annotated Anodyne C=C1C[C@@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)[C@@H](OC(C)=O)C[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O ZINC000238732044 KH Annotated Mild CC(C)C[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CSSC[C@H](NC(=O)c3csc1n3)C1=N[C@H](C(=O)N[C@H](CC(C)C)c3nc(cs3)C(=O)N2)[C@@H](C)O1 ZINC000238732097 KH Annotated Reactive C=C(C1=CC(=O)C(C)(C)O1)[C@H]1CC=C([C@H]2C(=O)C[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)C(=O)[C@@H](OC(=O)C[C@@](C)(O)CC(=O)O)C[C@]23C)[C@@H](O)O1 ZINC000238732106 KH 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(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238732170 KH 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](N3)[C@H]21)OCO4 ZINC000238732269 KH Annotated Clean COc1cc2c(=O)c3c(c(=O)c2c2oc4c(=O)c5c(O)c6c(c(O)c5c(=O)c4c12)[C@H](C)O[C@H](C)C6)[C@H](C)O[C@H](C)C3 ZINC000238732344 KH Annotated Bother COc1cc([C@]2(c3ncc[nH]3)S[C@H](c3c(/C(=N/O)C(=O)O)[nH]c4ccccc34)SC[C@@H]2O)ccc1O ZINC000238732421 KH Annotated Mild CCCCCCCC(=O)OCC[C@@H](O)/C=C/[C@H](O)[C@@H]1OC(=O)/C=C\C=C\c2nc(oc2C)/C=C(/C)CC[C@@H](O)[C@@H](O)[C@H]1OC(=O)NC(C)=O ZINC000238732435 KH Annotated Mild C=C(C)[C@H](O)C[C@H](OC(=O)/C(C)=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 ZINC000238732535 KH Annotated Reactive CC(=O)OC[C@H]1O[C@@H](Oc2c(C(C)C)cc3c(c2O)[C@@]2(COC(C)=O)CCC(=O)C(C)(C)[C@@H]2C[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238732881 KH Annotated Anodyne COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccc(OC)cc3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(OC)cc3)[C@@H]2O)cc1 ZINC000238732950 KH Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](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 ZINC000238732998 KH Annotated Mild COC(=O)[C@]12Oc3cccc(Oc4c(C)cc5c(c4O)C(=O)c4c(O)cccc4C5=O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2O ZINC000238733065 KH 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@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 ZINC000238733182 KH Annotated Anodyne CCC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000238733192 KH Annotated Anodyne Oc1ccc([C@H]2c3cc4c(cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C4)c(O)c1 ZINC000238733523 KH Annotated Clean COC(=O)CC[C@@H](/C=C/C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O ZINC000238733528 KH Annotated Mild CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1[C@H](/C=C\2COC(C)=O)[C@@H](C(C)C)C=C[C@]1(C)O ZINC000238733530 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](N2CN(C)[C@H](CC(C)C)C2=O)[C@H](c2ccccc2)Oc2cccc(c2)/C=C\NC1=O ZINC000238733790 KH Annotated Anodyne C[C@H]1C(C)(C)N2c3ccccc3[C@@]3(O)C[C@@]4(O)C(=O)N5C=CC(C)(C)c6[nH]c7ccccc7c6C=C5C(=O)N4[C@@]123 ZINC000238734165 KH Annotated Anodyne COC(=O)C[C@@H]1[C@@H](C)C(=O)C([C@@H](OC(C)=O)[C@@]2(O)CC[C@]3(C)C(=CCO[C@H]3c3ccoc3)C2=O)=CC1(C)C ZINC000238734237 KH Annotated Mild 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](OC(=O)/C=C(/C)CC)[C@@H]1OC(=O)[C@H](C)CC ZINC000238734427 KH Annotated Mild COC(=O)[C@H]1/C(=N\O)[C@@]2(O)c3c(cc(OC)cc3OC)C[C@@]2(c2ccc(OC)c(OC)c2)[C@@H]1c1ccccc1 ZINC000238734432 KH Annotated Mild CC(=O)O[C@H]1C=C2[C@@H](O)C=CC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)[C@H]3CC(C)=C(CO)C(=O)O3)[C@@H]21 ZINC000238734457 KH Annotated Mild C/C=C1C(=C\c2[nH]c(/C=c3\[nH]/c(=C\c4[nH]c(O)c(CC)c4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)\NC(=O)[C@@H]\1C ZINC000238734779 KH Annotated Anodyne COC(=O)/C(=N\O)c1[nH]c2ccccc2c1[C@H]1SC[C@@H](O)[C@](c2ccc(O)c(OC)c2)(c2ncc[nH]2)S1 ZINC000238734862 KH Annotated Mild C=C[C@](C)(O)[C@@H](C[C@H]1[C@](C)(OC(C)=O)CC[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]21COC(C)=O)OC(C)=O ZINC000238734997 KH Annotated Mild CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC=C4[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000238735381 KH Annotated Mild C=C/C(C)=C\C[C@@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000238736036 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1 ZINC000238736252 KH Annotated Mild CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000238736286 KH Annotated Anodyne C=C(C)[C@H](O)Cc1c(O)cc(O)c2c1O[C@@]13C(=C[C@@]4(OC)C[C@@H]1C(C)(C)O[C@]3(CC=C(C)C)C4=O)C2=O ZINC000238736550 KH Annotated Mild COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(-c3oc4c(OC)cc(/C=C/CO)cc4c3CO)cc2OC)ccc1O ZINC000238736818 KH Annotated Anodyne COc1cc([C@H]2OC[C@](O)(Cc3cc(OC)c(O)c(-c4cc([C@@H]5OC[C@](O)(Cc6ccc(O[C@@H](CO)[C@H](O)c7ccc(O)c(OC)c7)c(OC)c6)[C@@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000238736820 KH Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2ccc(-c3oc4c(OC)cc(/C=C/CO)cc4c3CO)cc2OC)ccc1O ZINC000238736826 KH Annotated Anodyne COc1cc(C(=O)[C@@H](CO)Oc2c(OC)cc(-c3oc4c(OC)cc(/C=C/CO)cc4c3CO)cc2OC)ccc1O ZINC000238736844 KH Annotated Anodyne C=CC1=C(C)[C@@H](Cc2[nH]c(C[C@H]3N=C(C[C@H]4NC(=O)[C@@H](C)/C4=C\C)C(C)=C3CCC(=O)O)c(CCC(=O)OC)c2C)NC1=O ZINC000238736965 KH Annotated Anodyne COc1cc2cc3oc(C)cc(=O)c3c(O)c2c(O)c1[C@H]1C(=O)c2c(cc3oc(C)cc(=O)c3c2O)C(=O)[C@@H]1OC ZINC000238737016 KH Annotated Clean 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)CC)[C@H]13 ZINC000238737139 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(C)=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238737196 KH Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238737563 KH Annotated Clean C[C@H](O)[C@H]1C=CC2(Oc3c(c(-c4ccc(O)cc4)c4c(c3-c3ccc(O)cc3)OC3(C=C[C@H](O)[C@@H](C)O3)O4)O2)O1 ZINC000238737783 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C\C ZINC000238737784 KH Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1[C@@H]1c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]1O)[C@@H](O)C2 ZINC000238738032 KH Annotated Clean CO[C@H]1/C=C/C=C/C=C/C[C@@H](OC(=O)[C@H](C)NC(=O)CC(C)C)[C@H](C)[C@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O ZINC000238738085 KH 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](O)[C@@]123)C4(C)C ZINC000238738292 KH Annotated Mild COc1ccccc1OC[C@@]1(O)CO[C@@H](Oc2ccccc2OC)[C@H]1COC(=O)/C=C/c1ccc(O)cc1 ZINC000238738383 KH Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@H]2[C@H](Oc3ccccc3OC)OC[C@]2(O)COc2ccccc2OC)ccc1O ZINC000238738471 KH Annotated Anodyne CC1(C)C[C@@H](O)[C@@]2(C(=O)O)CCC3=C(CC[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 ZINC000238738606 KH Annotated Anodyne CCCCCCCC(=O)OCC/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)/C=C\C=C\C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238738653 KH Annotated Mild C/C=C(/C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=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 ZINC000238738793 KH Annotated Mild CC[C@H](C)N(C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)[C@H](O)c1ccccc1 ZINC000238738835 KH Annotated Anodyne CC(C)=CC[C@H]1C(=O)C2=C(OC(C)(C)C=C2)C(=O)[C@@]12OC(=O)C1=C[C@]3(O)C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2 ZINC000238738963 KH Annotated Mild C=CC(=C)[C@@H](O)C[C@@]1(C)[C@@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000238739194 KH Annotated Mild CC(=O)O[C@H]1C[C@H](O)/C2=C/[C@H](OC(C)=O)[C@@H]3C[C@H](OC(=O)/C=C/c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C ZINC000238739356 KH Annotated Anodyne C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](OC(=O)C(C)C)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@H]1COC(=O)C1 ZINC000238739383 KH Annotated Mild COC(=O)[C@H]1/C(=N/O)[C@@]2(O)c3c(cc(OC)cc3OC)C[C@@]2(c2ccc(OC)c(OC)c2)[C@@H]1c1ccccc1 ZINC000238739475 KH Annotated Mild C=CC(=C)[C@H](O)C[C@@]1(C)[C@@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C ZINC000238739524 KH Annotated Mild C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1 ZINC000238739886 KH Annotated Anodyne COC1=CC[C@@]2(C)[C@]3(C)c4[nH]c5ccccc5c4C[C@H]3CC[C@]2(O)[C@]12CC(=O)[C@@](O)(C(C)(C)OC(C)=O)O2 ZINC000238740106 KH 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)[C@H](OC(C)=O)CC(=O)O[C@@H]1C2)C(C)=O ZINC000238740775 KH Annotated Mild C/C=C(/CC)C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@@H](OC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@]3(C)OC)O[C@@H]1C ZINC000238741076 KH Annotated Mild C/C=C1/C[N+]2([O-])[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@]4(C[C@@H]12)c1ccccc1N(C)[C@H]34 ZINC000238741133 KH Annotated Bother COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@H](C(=O)N4CCC[C@@H]4NC(=O)C(C)C)[C@H]2c2ccccc2)[C@H]3OC(C)=O)OCO5)cc1 ZINC000238741464 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)C[C@](C)(O)[C@H]4O)C(=O)C[C@](C)(O)C3 ZINC000238741479 KH Annotated Anodyne CC(=O)OC[C@H](O)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]32C)[C@H]1OC(C)=O ZINC000238741536 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)/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 ZINC000238741564 KH Annotated Anodyne Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238741580 KH Annotated Clean CCCC(=O)O[C@H]1C[C@H](OC(C)=O)/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]12C ZINC000238741631 KH Annotated Anodyne CCCC(=O)O[C@H]1[C@@H](OC(C)=O)C/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@]21C ZINC000238741859 KH Annotated Anodyne CCCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C ZINC000238741962 KH Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H](C)[C@H](CCCC#CBr)OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000238741997 KH 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(C)C ZINC000238742029 KH 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)CC)[C@@H]4[C@H]2OC(=O)CC)[C@H]13 ZINC000238742035 KH Annotated Mild COc1cc([C@@H]2Oc3cc([C@H]4OC[C@H]([C@H](O)c5cc(OC)c6c(c5)O[C@@H](c5ccc(O)c(OC)c5)[C@@H](CO)O6)[C@H]4CO)cc(OC)c3O[C@H]2CO)ccc1O ZINC000238742213 KH Annotated Anodyne 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](OC)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000238742232 KH Annotated Anodyne CC(=O)OC(=O)c1cccc2oc(-c3cccc(OC(C)=O)c3N(C(C)=O)C(=O)c3ncccc3OC(C)=O)nc12 ZINC000238742247 KH Annotated Reactive C=C([C@@H](C[C@@H](O)C(C)(C)OC)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 ZINC000238742323 KH Annotated Reactive Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O[C@@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)cc4)[C@@H]3O)[C@H]2O)cc1 ZINC000238742499 KH Annotated Clean Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)c(O)cc2c1[C@@H]1Oc3cc(O)ccc3[C@@H](O)[C@@H]1OC2 ZINC000238742509 KH Annotated Clean CCCCC[C@H](O)C[C@H](O)CC(=O)O[C@H](CCC[C@H](C)O)C[C@H](O)CC(=O)O[C@H](CCCCC)C[C@H](O)CC(=O)O[C@H](CCC[C@H](C)O)C[C@H](O)CC(=O)O ZINC000238742587 KH Annotated Anodyne COC(=O)C[C@@H]1[C@@H](C)C(=O)C(CC(=O)C2=CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC(=O)O)=CC1(C)C ZINC000238742682 KH Annotated Mild Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238742755 KH Annotated Clean CC(C)CC(=O)O[C@H]1C[C@H]2O[C@@]3(CCCCCC[C@@H]([C@H](CCCCCCOC[C@H](COS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CNC(=O)/C=C/CCCCC[C@H]2O3)C1 ZINC000238743085 KH Annotated Anodyne CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000238743278 KH Annotated Anodyne C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c(O)c5c6c7c8c9c(c(O)c1c2c9c3c47)C(=O)C[C@]8(O)O[C@H]6[C@@H](C)O[C@@H]5C ZINC000238743736 KH Annotated Bother CCC[C@@H](CC(=O)O)C1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@](C(=O)[C@H](C)CC)(C1=O)C3=O ZINC000238743799 KH Annotated Mild CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](c2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000238743821 KH Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](NC(C)=O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000238744130 KH Annotated Clean C[C@H]1OC2(C=C[C@@H]1O)Oc1c(c(-c3ccc(O)cc3)c3c(c1-c1ccc(O)cc1)OC1(C=C[C@H](O)[C@@H](C)O1)O3)O2 ZINC000238744203 KH Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)cc1[C@@H]1c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]1O)[C@@H](O)C2 ZINC000238744358 KH Annotated Clean COC1=C(O)c2oc(=O)ccc2[C@H]2[C@H]1[C@@H]1C=C(C)C[C@@]2(O)[C@]23OC(=O)C=C[C@]12C=C(CC=C(C)C)C3=O ZINC000238744365 KH Annotated Mild Oc1ccc([C@@H]2c3cc4c(cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)c(O)c1 ZINC000238744419 KH Annotated Clean COc1cc2c3cc(OC)c(O)c4c(=O)c(OC)c5c(c6c(c(OC)c(=O)c(c1O)c26)[C@H](C(C)=O)[C@H]5C(C)=O)c43 ZINC000238744484 KH Annotated Bother C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238744590 KH Annotated Anodyne C=C/C(=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC ZINC000238744677 KH Annotated Reactive CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CC[C@@H](O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000238745007 KH Annotated Mild CCCC[C@H](/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@H](CCC(=O)OC)OC(C)=O)OC(C)=O ZINC000238745273 KH 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)(O)C[C@@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H]1OC(C)=O ZINC000238745546 KH Annotated Anodyne C=C(CCNC(=O)CC/C=C/C[C@H](CCCCCCC)OC)[C@]12O[C@H]1[C@H](O[C@@H]1OC[C@@H](OC)[C@H](O)[C@H]1OC)C=C(C)C2=O ZINC000238745560 KH Annotated Mild COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)OCO5)cc1OC ZINC000238745706 KH Annotated Anodyne COc1ccc2c(c1OC)C(=O)N1CCc3cc4c(cc3[C@@H]1[C@]2(O)O[C@H]1c2c(ccc(OC)c2OC)[C@@H](O)[C@]2(O)c3cc5c(cc3CCN12)OCO5)OCO4 ZINC000238745810 KH Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/CO)cc5[C@H]4CO)cc3[C@H]2CO)ccc1O ZINC000238745845 KH Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)C(=O)[C@@H](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 ZINC000238745921 KH Annotated Mild CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000238746042 KH Annotated Anodyne COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@H](c5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000238746541 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C=C(C)[C@H]2[C@@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@@H]2OC(=O)[C@]1(C)OC(C)=O ZINC000238746679 KH 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#N)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@H]21)N3C)OCO4 ZINC000238746845 KH Annotated Mild Cc1cc2c(c3oc([C@@]4(C)O[C@H]4C)cc(=O)c13)C(=O)c1c(cc([C@H]3C[C@H](N(C)C)[C@H](O)[C@@H](C)O3)c([C@@H]3C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O3)c1O)C2=O ZINC000238746895 KH Annotated Clean COc1cc(/C=C/COC(C)=O)ccc1O[C@H](COC(C)=O)[C@@H]1O[C@@H](C2=C[C@@H](OC)[C@H](OC(C)=O)C=C2)[C@@H](COC(C)=O)C2=C[C@H](OC)[C@@H](OC(C)=O)C=C21 ZINC000238746898 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O ZINC000238746947 KH Annotated Mild CC1=C(C)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H](O)/C(C)=C/[C@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000238747008 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)/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 ZINC000238747217 KH Annotated Anodyne C=CC1=C(C)C(=O)N[C@H]1Cc1[nH]c(/C=C2\N=C3C(=C2C)C(=O)C/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C ZINC000238747328 KH Annotated Mild O=C(Oc1cc(C(=O)O)c(-c2c(C(=O)O)cc(OC(=O)c3cc(O)c(O)c(O)c3)c(OC(=O)c3cc(O)c(O)c(O)c3)c2O)c(O)c1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238747497 KH Annotated Clean CCC(=O)[C@@H]1C(=O)O[C@]2(C=O)C[C@@H]([C@@]3(C)C(=O)C[C@@H]4O[C@H](C(=O)OC)[C@H]3C4(C)C)C[C@@](C)([C@@H](OC(C)=O)c3ccoc3)[C@H]12 ZINC000238747512 KH Annotated Mild CC1(C)C[C@H]2C3=C(CC[C@@]2(C(=O)O)[C@H](O)C1)[C@]1(C)CC[C@@H]2[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]1CC3 ZINC000238747565 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)CC(C)(C)O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238747699 KH Annotated Anodyne O=C1CC(=O)c2c(O)cc(c(O)c2O)-c2c(ccc(O)c2O)-c2cc(=O)c3c(O)cc(O)c(c3o2)-c2c1ccc(O)c2O ZINC000238747707 KH Annotated Clean COC(=O)C[C@@H]1[C@H]2C(=O)C=C[C@@](C)(C(=O)OC)[C@@H]2[C@@H](OC(C)=O)[C@H]2O[C@@H]3C[C@@H](c4ccoc4)C(C)=C3[C@]21C ZINC000238747936 KH Annotated Mild COC(=O)[C@@]12CC[C@]3(C)[C@H]([C@H](O)C[C@@]4([C@H](C)O)COC(=O)C=C[C@H]34)[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O ZINC000238747961 KH Annotated Anodyne CCCCCC(=O)O[C@@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@H](C)[C@H]1C)OCO3 ZINC000238747980 KH Annotated Anodyne COc1cc2c(c(O)c1[C@]1(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc31)C(=O)c1c(O)cc(C)cc1C2=O ZINC000238748276 KH Annotated Clean C=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]1CC=C(C)CC1 ZINC000238748336 KH Annotated Mild COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CCC(C)(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 ZINC000238748349 KH Annotated Mild C[C@]1(CO)[C@@H]2CC[C@H](C=O)[C@]23C[C@H]1C(C(=O)O)=C[C@@H]3OC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO ZINC000238748362 KH Annotated Mild COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br)=NO2 ZINC000238748378 KH Annotated Anodyne O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3c(O)cccc3C(=O)c3ccc(C(=O)O)c(O)c31)c1cccc(O)c1C2=O ZINC000238748577 KH Annotated Anodyne Oc1ccc2c(c1)O[C@@H](c1cc(O)c(O)cc1[C@@H]1c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]1O)[C@@H](O)C2 ZINC000238748590 KH Annotated Clean COc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](C(=O)NCCc3ccc(O)cc3)[C@H]2COC(C)=O)ccc1O ZINC000238748730 KH 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]32)[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238748905 KH Annotated Anodyne CN[C@H](C(=O)O[C@@H](c1ccccc1)[C@H](NC(=O)C(NC(=O)[C@@H]([C@@H](O)c1ccccc1)N(C)C)=C(C)C)C(=O)N/C=C/c1ccc(O)cc1)C(C)C ZINC000238749007 KH Annotated Anodyne Oc1ccc([C@H]2c3c(ccc4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1 ZINC000238749083 KH Annotated Clean Oc1ccc([C@H]2Oc3cc(O)ccc3[C@@H](c3cc4c(cc3O)O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2O)cc1 ZINC000238749181 KH Annotated Clean 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(/C=C/C(C)=O)=CC[C@H]14 ZINC000238749265 KH Annotated Mild CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)[C@@]2(O)C[C@@H](OC(=O)CC(C)C)[C@@](O)(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)[C@@H]12 ZINC000238749373 KH 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](O)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000238749532 KH Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3cccnc3)[C@@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000238749613 KH Annotated Mild Oc1ccc([C@H]2c3cc4c(cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)c(O)c1 ZINC000238750013 KH Annotated Clean COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@H](OC)[C@H]4C[C@](C)(O)[C@@H]2C(C)=O ZINC000238750288 KH Annotated Mild CC[C@H](C)CC(=O)N[C@@H](CC)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)/C=C/c2coc(n2)[C@H](CC)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O ZINC000238750338 KH Annotated Anodyne COc1ccc2cc1Oc1ccc(cc1)/C=C/C(=O)N1CCCCN(C(C)=O)CCCNC(=O)C[C@@H]2NCCC1 ZINC000238750550 KH Annotated Anodyne C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=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 ZINC000238750611 KH Annotated Mild Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H](c3cc4c(cc3O)O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2O)cc1 ZINC000238750657 KH Annotated Clean COC(=O)CC[C@@H](/C=C\C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O ZINC000238750770 KH Annotated Mild CC[C@H]1O[C@@]2(C)[C@@H](OC(C)=O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2OC(C)=O ZINC000238750986 KH Annotated Anodyne Oc1ccc([C@@H]2c3c(ccc4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1 ZINC000238751038 KH Annotated Clean CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1c1ccccc1)N(C)C ZINC000238751192 KH Annotated Anodyne CC(C)CCCCC(C)(C)CCC[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1 ZINC000238751482 KH Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](CC(C)C)NC1=O ZINC000238751503 KH 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](O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000238751559 KH Annotated Anodyne Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238751603 KH Annotated Clean CCCC(=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 ZINC000238751914 KH Annotated Clean C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@@H](C)OC(=O)/C(C)=C\C ZINC000238752277 KH 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](CN)C(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000238752315 KH 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)/C(C)=C\C)[C@@](C)(O)[C@H]1C)OCO3 ZINC000238752571 KH Annotated Mild O=C1[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12c1c(O)cc(O)cc1[C@@H](O)[C@@H]2c1ccc(O)cc1 ZINC000238752659 KH Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)/C=C/c1ccccc1 ZINC000238752692 KH Annotated Anodyne CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H](O)CC1=O ZINC000238752707 KH Annotated Mild C=C(C)[C@H]1C[C@@H](OC(C)=O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)C=C(C)C ZINC000238752795 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C[C@H](C)CO)[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 ZINC000238752950 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000238752979 KH Annotated Anodyne O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1)c1ccccc1 ZINC000238753227 KH Annotated Anodyne CCC(=O)N(C)[C@@H](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 ZINC000238753374 KH Annotated Anodyne CC[C@H](C)C(=O)O[C@@H](C[C@]1(C)[C@@H]2CCC[C@]3(CO3)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@H]1C)C1=CC(=O)OC1 ZINC000238753445 KH 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)O ZINC000238753534 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC(C)=O)c(OC)c2)cc(OC)c1OC(C)=O ZINC000238753577 KH Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H]([C@H](O)c2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C ZINC000238753689 KH Annotated Anodyne COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@@H]1C[C@@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2OC(=O)C[C@@H]2C[C@H]1C ZINC000238753929 KH Annotated Mild COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c(O)c(-c4cc([C@H]5OC[C@](O)(Cc6ccc(O[C@@H](CO)[C@H](O)c7ccc(O)c(OC)c7)c(OC)c6)[C@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000238754091 KH Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000238754111 KH 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)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238754161 KH Annotated Anodyne C=C1C[C@@H]2O[C@H]([C@H]3[C@@H]2C(=C)C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O ZINC000238754185 KH Annotated Mild Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@@H]2C[C@@H](O[C@H]4CC[C@@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O2)c(O)c1C3=O ZINC000238754237 KH Annotated Clean CC[C@H](C)N(C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)C(=O)c1ccccc1 ZINC000238754302 KH Annotated Anodyne O=C1N[C@@H](Cc2ccccc2Cl)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21 ZINC000238754335 KH Annotated Anodyne CCc1ccc2c(OC(C)=O)c3c(cc2c1C(=O)OC)C(=O)c1c(OC(C)=O)ccc(OC(C)=O)c1C3=O ZINC000238754351 KH Annotated Clean CO[C@H]1CC[C@H](O)c2c1oc1c3c4c(cc1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@@H]4OCO3 ZINC000238754405 KH Annotated Anodyne 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](O)C5)[C@]4(C)CC[C@@H]3[C@@]12C ZINC000238754486 KH 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=CC(=O)[C@]12C ZINC000238754564 KH Annotated Mild COc1cc(/C=C/COC(C)=O)ccc1O[C@@H](COC(C)=O)[C@@H]1O[C@@H](C2=C[C@@H](OC)[C@H](OC(C)=O)C=C2)[C@H](COC(C)=O)C2=C[C@H](OC)[C@@H](OC(C)=O)C=C21 ZINC000238754694 KH Annotated Anodyne CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(=COC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000238754935 KH Annotated Anodyne Oc1ccc([C@H]2c3c(ccc4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@H](c3cccc(O)c3O)[C@H]2O)c(O)c1 ZINC000238755052 KH Annotated Clean Oc1ccc([C@@H]2c3c(ccc4c3O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1 ZINC000238755242 KH Annotated Clean COc1cc(CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@H](C)C[C@@]45[C@H]3CCCN4CCC[C@@H]25)ccc1O ZINC000238755528 KH Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000238755782 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)C2=C(C(=O)N4CCC[C@H]4N2)[C@H]3c2ccccc2)OCO5)cc1OC ZINC000238755981 KH Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)C(=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@H]1C ZINC000238756104 KH Annotated Mild C[C@H](O)[C@H]1C=CC2(Oc3c(c(-c4ccc(O)cc4)c4c(c3-c3ccc(O)cc3)OC3(C=C[C@H]([C@H](C)O)O3)O4)O2)O1 ZINC000238756192 KH Annotated Anodyne Cc1ccccc1C[C@@H]1NC(=O)[C@@H]2C[C@@]3([C@]45C[C@H]6C(=O)N[C@@H](Cc7ccccc7C)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O ZINC000238756553 KH 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](OCC)O[C@H]3OC(C)=O ZINC000238756628 KH Annotated Anodyne O=C(/C=C1/c2ccc(O)c(O)c2[C@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)NCCc1ccc(O)cc1)NCCc1ccc(O)cc1 ZINC000238756940 KH Annotated Clean COc1cc([C@@H]2OC[C@H]3[C@@H](c4cc(OC)c(O[C@H](CO)[C@H](O)c5cc(OC)c(O)c(OC)c5)c(OC)c4)OC[C@H]32)ccc1O ZINC000238757015 KH Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OCC(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238757202 KH Annotated Mild CC1(C)C=CN2C(=O)[C@H]3C[C@@]4(O)c5ccccc5N5C(C)(C)[C@@H](CO)[C@@]54N3C(=O)C2=Cc2c1[nH]c1ccccc21 ZINC000238757371 KH 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=C(/C=O)CC(=O)OC)[C@@H]12 ZINC000238757437 KH Annotated Reactive 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=C(/C=O)CC(=O)OC)[C@@H]12 ZINC000238757454 KH Annotated Reactive 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=C(\C=O)CC(=O)OC)[C@@H]12 ZINC000238757467 KH Annotated Reactive 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=C(\C=O)CC(=O)OC)[C@@H]12 ZINC000238757478 KH Annotated Reactive COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CC(C)(C)O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238757927 KH Annotated Anodyne Oc1cc(O)c(Oc2cc(O)c(O)c(Oc3c(O)cc(O)c(Oc4cc(O)c(O)c(O)c4)c3O)c2)c(O)c1 ZINC000238758098 KH Annotated Clean CC(=O)[C@H]1CCC(=O)[C@]1(C)[C@@H](C[C@H]1C(=O)C=C[C@]2(O)C[C@@H](O)CC[C@]12C)OC(=O)/C=C/c1ccccc1 ZINC000238758113 KH Annotated Mild C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OOC(=O)C[C@@H]2O/C2=C(\C=O)CCC[C@@H](C)C/C=C/[C@@H]3[C@@H]1O ZINC000238758182 KH Annotated Reactive CC[C@H](OC(=O)[C@H](CCCCN(O)C(=O)/C=C\CCCCCCC(=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 ZINC000238758311 KH 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(=O)COc3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000238758706 KH Annotated Mild COc1ccc(C[C@H](CO)c2ccc([C@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2CO)cc1OC ZINC000238759095 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3cccnc3)[C@](C)(OC(=O)C(C)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 ZINC000238759133 KH Annotated Mild C=C/C(C)=C\C[C@@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](OC(C)=O)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000238759642 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000238759653 KH Annotated Anodyne COc1ccc2cc1Oc1ccc(cc1)[C@@H]1CC(=O)NCCCN(CCCCNCCCN1)C(=O)/C=C\2 ZINC000238759684 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(=O)c3ccccc3)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238759734 KH 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\c4ccccc4)CC[C@@]3(C)[C@@H](O)[C@H](O)C(=C1C)C2(C)C ZINC000238759790 KH Annotated Anodyne C[C@H]1C[C@]2(O)OOC(C)(C)C2=CC2=C1C(=O)[C@@H]1[C@H]3C(=O)C4=C(C=C5C(C)(C)OO[C@@]5(O)C[C@@H]4C)[C@@]3(C)[C@]21C ZINC000238759799 KH Annotated Reactive CC(=O)O[C@@H]1C[C@H](Br)[C@]2(O)C=C[C@H](C[C@@H](C=C=CBr)O[C@@H](C)[C@H]1Br)O2 ZINC000238760026 KH Annotated Reactive CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)[C@H](O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 ZINC000238760199 KH Annotated Anodyne CCC(=O)[C@@H]1C(=O)O[C@]2(C=O)[C@@H]([C@@]3(C)C(=O)C[C@@H]4O[C@H](C(=O)OC)[C@H]3C4(C)C)CC[C@@](C)([C@@H](OC(C)=O)c3ccoc3)[C@@H]12 ZINC000238760255 KH Annotated Mild C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)C[C@@H](O)[C@]4(C)[C@H]3C2)C1=O ZINC000238760405 KH Annotated Mild C#C[C@H](Br)[C@H]1C[C@@H](O)[C@@H]([C@@H](Br)[C@H]2O[C@@H](CC)[C@H](Br)C[C@@H]2Br)O1 ZINC000238760425 KH Annotated Reactive CCCC[C@H](NC)C(=O)N[C@H]1C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C ZINC000238760490 KH Annotated Anodyne C=C[C@]1(C)C[C@@H]2OC(=O)C(CO)=C2C[C@@H]1C(=C)CC[C@@H](C)C1=C[C@H]2[C@@H](C[C@@]1(C)CC)OC(=O)[C@@]2(O)CO ZINC000238760710 KH Annotated Mild Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238760892 KH Annotated Clean CC[C@H](C)[C@H]1C(=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)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000238761107 KH Annotated Anodyne CCC(=O)[C@@H]1C(=O)O[C@]2(C=O)[C@@H]([C@@]3(C)C(=O)C[C@H]4O[C@@H](C(=O)OC)[C@@H]3C4(C)C)CC[C@@](C)([C@@H](OC(C)=O)c3ccoc3)[C@@H]12 ZINC000238761297 KH Annotated Mild COc1ccc2cc1Oc1ccc(cc1)/C=C\C(=O)N1CCCCN(C(C)=O)CCCNC(=O)C[C@@H]2NCCC1 ZINC000238761419 KH Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)OC1=O ZINC000238761520 KH Annotated Anodyne C/C1=C\[C@@H](C)C[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1 ZINC000238761750 KH Annotated Anodyne C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](OC(C)=O)/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CCC1=O ZINC000238761974 KH Annotated Mild CC(C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C ZINC000238762111 KH Annotated Anodyne COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(COC(C)=O)[C@]23O)CC(C)(C)[C@@H]4OC(C)=O)c(OC(C)=O)c1 ZINC000238762334 KH Annotated Anodyne COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)c([C@@H]4c5c(O)cc(O)cc5O[C@H](c5ccc(O)cc5)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3O[C@@H]2c2ccc(O)c(O)c2)ccc1O ZINC000238762434 KH Annotated Clean CC(C)=CCc1cccc2c1N[C@@H]1N3C(=O)[C@@H]4[C@@H](O)c5c([nH]c6ccccc56)C(C)(C)C=CN4C(=O)[C@@H]3C[C@]21O ZINC000238762657 KH Annotated Anodyne COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)c2c1O[C@](C)(C=C=C1C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]1O)C2 ZINC000238762712 KH Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000238762823 KH Annotated Mild CC[C@H](C)[C@H](OC(C)=O)[C@@H](C)C1=CC(=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 ZINC000238762897 KH Annotated Mild CCC(=O)N(C)[C@@H](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 ZINC000238762988 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(O)cc2c(c1C4=O)C(=O)O[C@H](C)C2)C(=O)O[C@@H](C)C3 ZINC000238763178 KH Annotated Clean C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)c3ccc(OC)c(OC)c3)[C@H]21 ZINC000238763245 KH Annotated Mild O=C(Cc1ccccc1)O[C@@H]1[C@H](OC(=O)Cc2ccccc2)C=C(C(=O)O)C[C@H]1OC(=O)Cc1ccccc1 ZINC000238763564 KH Annotated Anodyne C=C/C(C)=C\C[C@@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=CC(=O)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000238763690 KH Annotated Mild COc1cc([C@@H](OC(C)=O)[C@@H](COC(C)=O)Oc2ccc(CCCOC(C)=O)cc2OC)ccc1OC(C)=O ZINC000238764096 KH Annotated Anodyne Cn1c(C(=O)NC[C@@H]2Cc3[nH]c(N)nc3[C@H](c3c[nH]c(N)n3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)cc(Br)c1Br ZINC000238764138 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)N(CC(=O)[C@H]([C@H](C)CC)N(C)C)[C@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238764299 KH Annotated Anodyne COc1c(O)c2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(O)cc2c(c1C4=O)C(=O)O[C@H](C)C2)C(=O)O[C@@H](C)C3 ZINC000238764341 KH Annotated Clean C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@H](C)[C@H]([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000238764678 KH Annotated Mild CCC(=O)N(C)[C@@H](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 ZINC000238764695 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)CC)NC(=O)CC(=O)[C@H](C)[C@H](/C=C(\C)C[C@H](C)C/C(C)=C/C(=O)O)OC1=O ZINC000238764836 KH Annotated Anodyne 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](CC[C@@H](OC(C)=O)[C@]3(C)O)[C@@]12C ZINC000238765184 KH Annotated Anodyne C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@@H]2[C@@H]([C@@H]2CO2)[C@H](OC(=O)/C=C(/C)C(C)C)[C@@H]1OC(=O)[C@H](C)CC ZINC000238765221 KH Annotated Mild COc1cc(C[C@@]2(O)CO[C@H](c3cc(OC)c(O)c(-c4cc(C[C@@]5(O)CO[C@H](c6ccc(O)c(OC)c6)[C@H]5CO)cc(OC)c4O)c3)[C@H]2CO)ccc1O ZINC000238765281 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2COC(=N2)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](C(C)C)NC1=O ZINC000238765315 KH Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)/C=C/c1ccccc1 ZINC000238765522 KH Annotated Anodyne CC(=O)O[C@@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4cc5c(c(O)c4c3O)C(=O)C[C@](C)(O)[C@@H]5[C@H](C)OC(C)=O)c1O)C2=O ZINC000238765564 KH Annotated Mild COc1cc2c(cc1[C@H]1[C@H](C(=O)N3CCCC3)[C@@H](c3cc4c(c(OC)c3OC)OCO4)[C@@H]1C(=O)N1CCCC1)OCO2 ZINC000238765755 KH Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H]2N=C(O[C@H]2C)[C@H]2CSSC[C@H](NC(=O)c3csc1n3)C1=N[C@@H](C(=O)N[C@H](CC(C)C)c3nc(cs3)C(=O)N2)[C@H](C)O1 ZINC000238765814 KH Annotated Reactive CC(=O)OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 ZINC000238765877 KH Annotated Anodyne O=C(O)C1=Cc2c(cc(O)c(O)c2-c2c(O)c(O)cc3c2C=C(C(=O)O)[C@H](C(=O)O)[C@H]3c2ccc(O)c(O)c2)[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O ZINC000238765997 KH Annotated Clean C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)C=C(O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000238766202 KH Annotated Mild CN1C(=N)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=O)N3C)[C@H]2c2c[nH]c3cc(Br)ccc23)C1=O ZINC000238766234 KH Annotated Anodyne COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4CCC(=O)OC[C@]4([C@@H](C)O)C[C@@H](O)[C@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O ZINC000238766286 KH Annotated Anodyne CCCCCCCC(=O)OCC/C=C/[C@H](Cl)[C@H](O)[C@@H]1OC(=O)/C=C\C=C\C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238766743 KH Annotated Reactive C/C(=C/[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O ZINC000238766791 KH 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)(OO)C=CC(=O)[C@@]21C ZINC000238766815 KH Annotated Reactive O=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@@H]1C(=O)c1ccc(O)cc1O ZINC000238766986 KH Annotated Clean COc1cc([C@H]2O[C@H](c3ccc(O)c(OC)c3)[C@@H](COC(C)=O)[C@@H]2C(=O)NCCc2ccc(O)cc2)ccc1O ZINC000238767013 KH Annotated Anodyne Oc1ccc([C@@H]2c3c(ccc4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1 ZINC000238767325 KH Annotated Clean Cc1cc2c(c3oc([C@]4(C)O[C@H]4[C@@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3C[C@@](C)(N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O ZINC000238767429 KH Annotated Clean CCOC(=O)[C@H](C[C@H](COC(C)=O)c1ccc(OC(C)=O)c(OC)c1)c1ccc(OC(C)=O)c(OC)c1 ZINC000238767470 KH Annotated Anodyne C=C1[C@H](OC(=O)/C=C(\C)[C@H](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 ZINC000238767630 KH Annotated Mild C=C1[C@H](OC(=O)/C=C(/C)[C@H](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 ZINC000238767645 KH Annotated Mild COc1cc(C(=O)[C@H](COC(=O)c2ccc(O)cc2)Oc2c(OC)cc([C@@H](O)[C@H](O)COC(=O)c3ccc(O)cc3)cc2OC)cc(OC)c1O ZINC000238767694 KH 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(=O)COC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000238768210 KH Annotated Mild Oc1ccc([C@@H]2c3cc4c(cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C4)c(O)c1 ZINC000238768227 KH Annotated Clean COC(=O)C1=C2Nc3cc(O)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)c4ccc5c(c4)OCO5)(C1)[C@H]23 ZINC000238768342 KH Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(CC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238768726 KH Annotated Mild Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238768806 KH Annotated Clean C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@]2(C)[C@H]1CC(=O)O[C@H]2c1ccoc1 ZINC000238768884 KH Annotated Anodyne Oc1ccc(C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(O)cc2)cc1 ZINC000238768949 KH Annotated Anodyne Oc1ccc([C@H]2c3cc([C@H]4Oc5cc(O)ccc5C[C@@H]4O)cc(O)c3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1 ZINC000238769134 KH Annotated Clean CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@@H]1[C@@H]1OC(=O)/C=C\C=C\C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238769153 KH Annotated Mild Oc1ccc([C@@H]2c3c(ccc4c3O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1 ZINC000238769192 KH Annotated Clean COC1=C(OC)[C@@]23COc4c5c(cc(c42)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](C)[C@@](C)(O)[C@H](OC(C)=O)C3=CC1=O)OCO5 ZINC000238769295 KH Annotated Mild Oc1ccc([C@H]2Oc3cc(O)ccc3[C@@H](c3cc4c(cc3O)O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2O)cc1 ZINC000238769307 KH Annotated Clean C=C(C(=O)O[C@H]1C[C@H](C)[C@@H]2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)[C@H]1CCC(C)=C2C(=O)C=C(C)[C@@H]2C1 ZINC000238769315 KH Annotated Mild CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C\c2ccccc2)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238769425 KH Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C\c2ccccc2)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000238769438 KH Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238769449 KH Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000238769462 KH Annotated Anodyne CS(=O)(=O)O[C@H]1[C@H](COC(=O)c2ccccc2)O[C@H](c2ccccc2)O[C@@H]1COC(=O)c1ccccc1 ZINC000238769503 KH Annotated Mild COc1ccc([C@@]23CCN4[C@@H]2C[C@@]2(O)C[C@@H]3C3=C[C@@]5(c6ccc(OC)c(OC)c6)CCN[C@H]5C[C@]34O2)cc1OC ZINC000238769666 KH Annotated Anodyne O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@H](c1ccc(O)cc1)CC4 ZINC000238769702 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc(C[C@@]3(O)CO[C@@H](c4cc(OC)c(O)c(-c5cc(C[C@@]6(O)CO[C@H](c7ccc(O)c(OC)c7)[C@@H]6CO)cc(OC)c5O)c4)[C@H]3CO)cc2OC)ccc1O ZINC000238770132 KH Annotated Anodyne COC(=O)[C@H](O)Cc1cccc(C(=O)OC[C@@H]2[C@H](Cc3ccc(O)c(OC)c3)CO[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000238770304 KH Annotated Anodyne CO[C@]12C=C3C(=O)c4c(O)cc5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C[C@@H](C(C)(C)O)O5 ZINC000238770355 KH Annotated Mild O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](CC6CCCCC6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21 ZINC000238770378 KH Annotated Anodyne CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@H]1[C@H]1OC(=O)/C=C\C=C\C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@@H]2O[C@H]2[C@@H]1OC(=O)NC(C)=O ZINC000238770398 KH 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(C)=O)C[C@H]21)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000238770572 KH Annotated Anodyne CC(C)C1=C(C2=CC(=O)c3c(O)c4c(c(O)c3C2=O)[C@@H](C)O[C@@H]2CC(=O)O[C@H]42)C(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1OC(=O)C[C@@H]1O[C@@H]3C ZINC000238770887 KH Annotated Mild C=CC(C)(C)N1c2ccccc2[C@@]2(O)C[C@H]3C(=O)N4C=CC(C)(C)c5[nH]c6ccccc6c5[C@H](O)[C@H]4C(=O)N3[C@@H]12 ZINC000238770979 KH Annotated Mild CCCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@]4(CO4)[C@H](OC(C)=O)[C@@H]12)C3(C)C ZINC000238771037 KH Annotated Mild CC(=O)O/C1=C(\C)[C@@H](O)C[C@@H](OC(=O)/C=C/c2ccccc2)/C(CO)=C/[C@@H](O)[C@H]2C[C@@H](OC(C)=O)C(C)=C([C@@H]1OC(C)=O)C2(C)C ZINC000238771186 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)[C@H](OC(=O)c3ccc(OC)c(OC)c3)C[C@H]21 ZINC000238771203 KH Annotated Mild O=c1cc(-c2cc(O)c(O)c(O)c2[C@@H]2c3ccc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3)[C@H]2O)oc2cc(O)ccc12 ZINC000238771220 KH Annotated Clean O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(OS(=O)(=O)O)c3)C(=O)N2CCc2ccc(O)cc2)c2cc(O)c(O)cc21 ZINC000238771271 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@@](C)(C(=O)c2ccoc2)[C@@]1(O)CC(=O)OC ZINC000238771357 KH Annotated Anodyne CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[C@@H]2O[C@@H]3COC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@@H]23)O1 ZINC000238771379 KH Annotated Anodyne C=CC1=C(C)[C@@H](CC2=N/C(=C3/c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000238771582 KH Annotated Anodyne C=C([C@H](C[C@@H](O)C(C)(C)OC)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 ZINC000238771678 KH Annotated Reactive O=C1Oc2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@@H]1[C@@H]1C(=O)Oc2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 ZINC000238771681 KH Annotated Anodyne CC(=O)OC/C1=C/[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@@H](OC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000238771941 KH 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)c(O)c3)OC2=O)[C@@](O)(C(C)=O)[C@@H](O)C1=O ZINC000238772039 KH Annotated Mild NC[C@H](OC(=O)c1cc(Br)c(Br)[nH]1)[C@H](c1c[nH]c(N)n1)c1[nH]c(N)nc1/C=C/CNC(=O)c1cc(Br)c(Br)[nH]1 ZINC000238772341 KH Annotated Anodyne C=C(C)[C@H](O)Cc1c(O)c2c(c3c1O[C@@H](C)C3(C)C)O[C@@]13[C@@H](C2=O)[C@H](OC)[C@@]2(OC)C[C@@H]1C(C)(C)O[C@]3(C/C=C(/C)C(=O)O)C2=O ZINC000238772698 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)/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 ZINC000238772707 KH Annotated Anodyne CCCCC(=O)N[C@@H](C)C(=O)O[C@@H]1C/C=C/C=C/C=C/[C@H](OC)CC(=O)NC2=CC(=O)C=C(CC/C=C(/C)[C@@H](O)[C@H]1C)C2=O ZINC000238772713 KH Annotated Mild CCO[C@@]1(OC)C(Br)=C[C@](O)(CC(=O)NC(C)NC(=O)C[C@]2(O)C=C(Br)[C@](OC)(OCC)C(Br)=C2)C=C1Br ZINC000238772838 KH Annotated Anodyne Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O[C@@H]3[C@@H](O)c4ccc(O)c(O)c4O[C@@H]3c3ccc(O)cc3)[C@H]2O)cc1 ZINC000238772883 KH Annotated Clean C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(cc3c(c1O)CN([C@@H](CCC(=O)O)C(=O)O)C3=O)O2 ZINC000238772994 KH Annotated Clean CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@H](c2ccccc2)Oc2cccc(c2)/C=C\NC1=O ZINC000238773377 KH Annotated Anodyne C=C1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)CCCCCCCCCCCCC)OC1=O ZINC000238773510 KH Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](O)C(=O)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(=O)c1ccccc1 ZINC000238773537 KH Annotated Mild 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)[C@H](OC(C)=O)CC(=O)O[C@@H]1C2)C(C)=O ZINC000238773541 KH Annotated Mild 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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238773554 KH Annotated Anodyne CO[C@@H]1Cc2c(O)cc3c(c2O[C@H]1c1ccc(O)cc1)[C@@]1(O)C(=O)c2c(O)cc(O)cc2O[C@]1(c1ccc(O)cc1)O3 ZINC000238773571 KH Annotated Anodyne C=C(C)[C@H]1C[C@@H](OC(C)=O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C ZINC000238773711 KH 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](OC(C)=O)[C@@H]2[C@](C)(CO)C=CC(=O)[C@]12C ZINC000238773820 KH Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](O[C@@H](C)CC)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 ZINC000238774007 KH Annotated Mild COC(=O)[C@@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=C(O)CC[C@@H](O)[C@]4(CO)O5)c(O)c3C(=O)C1=C(O)CC[C@H]2OC(=O)c1ccccc1 ZINC000238774080 KH Annotated Mild CC(C)C[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CSSC[C@H](NC(=O)c3csc1n3)C1=N[C@H](C(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N2)[C@@H](C)O1 ZINC000238774135 KH Annotated Reactive C=C1NC(=O)[C@H]([C@H](C)OS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)CCCCCCCCCCCCC)OC1=O ZINC000238774260 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)[C@H](O)[C@@H](C)[C@]1(C)O)OCO3 ZINC000238774265 KH Annotated Anodyne C=C(C#CC1=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CCC(=C)C#Cc2cc(OC(C)=O)cc(O)c2O)C1=O)CC/C=C(\C)C(=O)O ZINC000238774413 KH Annotated Mild Nc1ncc([C@@H]2c3nc(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000238774415 KH Annotated Anodyne C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](C(=O)OC)[C@@H](C(=O)OC)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(O)C1=O ZINC000238774502 KH Annotated Mild CC(=O)O[C@H]1C[C@]2(C)O[C@]3(COC(=O)C3)[C@@H](OC(=O)CC(C)C)[C@H](OC(C)=O)[C@]2(C)[C@H]2[C@H](OC(=O)CC(C)C)CC[C@]3(CO3)[C@]12C ZINC000238774537 KH Annotated Anodyne CCCCOC(=O)C/C(C)=C/[C@@H](O)[C@@H]1O[C@@H]2C[C@@H]1OC(=O)C[C@H](OC(C)=O)/C(C)=C\C/C=C(/Cl)[C@H](O)C2 ZINC000238774572 KH Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(C)C)C3=CC(=O)OC3)[C@H]1[C@H](OC(=O)C(C)C)CC[C@]21CO1 ZINC000238774754 KH Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NC[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000238774787 KH Annotated Anodyne C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@H]2[C@@H]([C@]2(C(=O)OC)CO2)[C@@H](OC(=O)/C=C(\C)CC)[C@@H]1OC(=O)C[C@@H](C)CC ZINC000238774804 KH Annotated Mild CC(C)C[C@@H]1OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)OC1=O ZINC000238775004 KH Annotated Anodyne COC(=O)[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 ZINC000238775011 KH Annotated Mild 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](OC)C[C@H]21)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000238775072 KH Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238775192 KH Annotated Clean COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(OC)c(c(c1OC)c24)c65)[C@@H](C(C)=O)[C@@H]3C(C)=O ZINC000238775193 KH Annotated Bother COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c(O)c(-c4cc(C[C@]5(O)CO[C@H](c6ccc(O)c(OC)c6)[C@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000238775395 KH Annotated Anodyne Oc1ccc([C@H]2Oc3cc(O)ccc3[C@@H](c3c(O)ccc4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2O)cc1 ZINC000238775424 KH Annotated Clean C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(/O)CC/C=C/C)C(=O)C(C)=C(O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O ZINC000238775726 KH Annotated Mild Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1[C@H]1c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]1O)[C@@H](O)C2 ZINC000238775757 KH Annotated Clean CC(=O)OC[C@@]12Oc3c(-c4ccc(O)c5c4O[C@]4(CO)C(=C(O)C[C@H](C)[C@@H]4OC(C)=O)C5=O)ccc(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2OC(C)=O ZINC000238775799 KH Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H](O)[C@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000238775828 KH Annotated Reactive C/C=C(\C)C(=O)O[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238775868 KH Annotated Anodyne CCCCCC(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@H](C)[C@@H]1C)COO3 ZINC000238776237 KH Annotated Reactive COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@]41C[C@H](C)O[C@@]2(C(C)=O)O1 ZINC000238776321 KH Annotated Mild COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@H](OC)[C@]41C[C@H](C)O[C@]2(C(C)=O)O1 ZINC000238776331 KH Annotated Mild Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1[C@H]1c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]1O)[C@@H](O)C2 ZINC000238776597 KH Annotated Clean 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)CC(C)C)C1)OP(=O)(O)O ZINC000238776601 KH 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]1CCC[C@]21CO1)C1=CC(=O)OC1 ZINC000238776647 KH Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C ZINC000238776846 KH Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(C)cc(O)c3c1C(=O)c1cc(O)cc(O)c1C3=O)C2=O ZINC000238776850 KH Annotated Clean CCOC(=O)[C@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)C4=C(C)[C@H](c5ccoc5)C[C@H]4O[C@@H]3[C@H](O)[C@@H]12 ZINC000238776890 KH Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000238776927 KH Annotated Anodyne CN1C(=O)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=N)N3C)[C@H]2c2c[nH]c3cc(Br)ccc23)C1=O ZINC000238776928 KH Annotated Anodyne COC(=O)CC(=O)OCC1=CCC[C@H]2[C@@]1(C)C[C@@H](O)[C@@H](C)[C@]2(C)CC[C@H](CCOC(C)=O)COC(C)=O ZINC000238777105 KH Annotated Anodyne C=C[C@]1(C)CC(=O)[C@@H]2[C@@](O)(C1=O)[C@@H](OC(C)=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@@]21C ZINC000238777321 KH Annotated Mild 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(OC)c3)cc2OC)cc1O ZINC000238777437 KH Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238778022 KH Annotated Clean COC(=O)C[C@@H]1C(=O)C[C@@H]2[C@H]([C@H]1C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C ZINC000238778201 KH Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@@H]3C[C@H]12)C(=O)O[C@@H]1C[C@H](C)C(/C=C/C(C)=O)=CC[C@@H]14 ZINC000238778669 KH Annotated Mild COc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1OC ZINC000238778718 KH Annotated Anodyne CC(=O)O[C@]12[C@H]3O[C@@]4(O)CC[C@@]5(C)[C@H](c6ccco6)O[C@]6(C(C)C)C[C@H]5[C@@]4(O[C@]1(O)C(C)=CC3(C)C)[C@@H]2O6 ZINC000238778769 KH Annotated Anodyne 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](OC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000238779165 KH Annotated Anodyne C[C@@]1(CO)[C@@H]2C[C@@]3([C@@H](C=O)CC[C@@H]13)[C@@H](OC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO)C=C2C(=O)O ZINC000238779569 KH Annotated Mild COc1cc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O)c(-c4cc([C@H]5OC[C@](O)(Cc6ccc(O[C@H](CO)[C@@H](O)c7ccc(O)c(OC)c7)c(OC)c6)[C@@H]5CO)cc(OC)c4O)c3)[C@H]2CO)ccc1O ZINC000238779588 KH Annotated Anodyne CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/C(=O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000238779779 KH Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H]2C)ccc1O ZINC000238779952 KH Annotated Anodyne O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3c(O)cccc3C(=O)c3ccc(C(=O)O)c(O)c31)c1cccc(O)c1C2=O ZINC000238780192 KH Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2ccc([C@H]3OC[C@](O)(Cc4cc(OC)c(O)c(-c5cc(C[C@@]6(O)CO[C@@H](c7ccc(O)c(OC)c7)[C@@H]6CO)cc(OC)c5O)c4)[C@@H]3CO)cc2OC)ccc1O ZINC000238780223 KH Annotated Anodyne Oc1ccc([C@H]2c3c(ccc4c3O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@H](c3cccc(O)c3O)[C@H]2O)c(O)c1 ZINC000238780391 KH Annotated Clean COC(=O)[C@@H]1[C@@]2(c3ccc(OC)cc3)Oc3cc4c(c(OC)c3[C@]1(O)[C@H](C(=O)N1CCC[C@@H]1NC(=O)C(C)C)[C@H]2c1ccccc1)OCO4 ZINC000238780469 KH Annotated Anodyne C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@H]2[C@@H]([C@@]2(C(=O)OC)CO2)[C@@H](OC(=O)/C=C(\C)CC)[C@@H]1OC(=O)C[C@@H](C)CC ZINC000238780498 KH Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@]3(C)C=C(O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000238780563 KH Annotated Mild CC(=O)OC/C1=C\C/C=C(/C)C[C@@H](O)[C@@H]([C@H](C)COC(C)=O)[C@H](OC(=O)[C@H](C)[C@H](C)OC(=O)C=C(C)C)[C@@H]1OC(C)=O ZINC000238780623 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)C2=C(C(=O)N4CCC[C@H]4N2)[C@H]3c2ccccc2)OCO5)cc1 ZINC000238780667 KH Annotated Anodyne C/C=C1/CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N[C@H]32)[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238781158 KH Annotated Anodyne CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(O[C@H]1OC)[C@H](O)[C@H](Br)C(=O)[C@H](Br)[C@H]2O ZINC000238781293 KH Annotated Reactive Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1[C@@H]1c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]1O)[C@@H](O)C2 ZINC000238781372 KH Annotated Clean C=CC1=C/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)\C4=C\C)c(C)c3CCC(=O)O)C(CCC(=O)CO)=C2C)NC1=O ZINC000238781643 KH Annotated Anodyne 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(C)CCC[C@@]5([C@@H]2N(C)C6=O)[C@H]4C3)cc1OC ZINC000238782205 KH Annotated Anodyne O=C1Oc2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)Oc2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 ZINC000238782264 KH Annotated Anodyne C=C1C(=O)O[C@@H]2C3=C([C@H]4C[C@@]5(C(=O)O[C@@H]6[C@H]7C(C)=CC(=O)C7=C(C)C[C@H](OC(C)=O)[C@H]65)[C@]3(C)C4)[C@](C)(O)CC[C@@H]12 ZINC000238782271 KH Annotated Mild CC[C@H]1[C@@H]2C[C@H]3C4=[N+](C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5OC(C)=O)N3[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238782422 KH Annotated Anodyne COC(=O)[C@@]12CC[C@@]3(C)[C@H]4C=CC(=O)OC[C@]4([C@H](C)O)C[C@@H](O)[C@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O ZINC000238782645 KH 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)C(=O)O ZINC000238782812 KH 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(O)cc2c1=O)C5=O ZINC000238782823 KH Annotated Clean COc1cc([C@@H](O)[C@@H](CO)c2cc(C[C@@H]3C(=O)OC[C@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O ZINC000238782911 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N([C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c3ccc(cc3)O[C@H]2c2ccccc2)CN1C ZINC000238782962 KH Annotated Anodyne COc1ccc2cc1Oc1cc(cc(OC)c1O)/C=C\C(=O)NCCCCNCCCCNC(=O)/C=C\2 ZINC000238783190 KH Annotated Anodyne COc1ccc2cc1Oc1cc(cc(OC)c1O)/C=C/C(=O)NCCCCNCCCCNC(=O)/C=C\2 ZINC000238783194 KH Annotated Anodyne COc1ccc2cc1Oc1cc(cc(OC)c1O)/C=C\C(=O)NCCCCNCCCCNC(=O)/C=C/2 ZINC000238783200 KH Annotated Anodyne CC(C)C[C@@H]1C2=C(O[C@]3(O)[C@@H]1C(O)=C(C(=O)CCc1ccccc1)C(=O)[C@@]3(C)O)C(C)(C)C(=O)C(C)(C)C2=O ZINC000238783201 KH Annotated Mild COc1ccc2cc1Oc1cc(cc(OC)c1O)/C=C/C(=O)NCCCCNCCCCNC(=O)/C=C/2 ZINC000238783205 KH Annotated Anodyne CN[C@H](C(=O)O[C@@H](c1ccccc1)[C@@H](NC(=O)C(NC(=O)[C@H]([C@H](O)c1ccccc1)N(C)C)=C(C)C)C(=O)N/C=C\c1ccc(O)cc1)C(C)C ZINC000238783237 KH Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc([C@H]4Oc5c(OC)cc(/C=C\CO)cc5[C@@H]4CO)cc3[C@@H]2CO)ccc1O ZINC000238783302 KH Annotated Anodyne C=CC1=C(C)[C@@H](CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000238783573 KH Annotated Anodyne CC[C@@H](C)/C=C(C)/C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)/C=C(\C)CC(=O)O)C(=O)C2=CN1CCO ZINC000238783840 KH Annotated Mild CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)/C=C(\C)CC(=O)O)C(=O)C2=CN1CCO ZINC000238783842 KH Annotated Mild COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O[C@H](CO)[C@H](O)c3cc(OC)c(O)c(OC)c3)cc2OC)ccc1O ZINC000238783867 KH Annotated Anodyne CC(C)[C@@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)/C=C/c1ccccc1 ZINC000238784067 KH Annotated Anodyne COC(=O)[C@H]1[C@H](C(C)=O)[C@@H](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 ZINC000238784333 KH Annotated Anodyne C=CC1=C(C)[C@@H](CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]2C)NC1=O ZINC000238784750 KH Annotated Anodyne C=CC1=C(C)[C@@H](CC2=N/C(=C3/c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]2C)NC1=O ZINC000238784752 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@H](C)C(=O)[C@@]12C[C@]1(O)[C@H]3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@]1(O)O2 ZINC000238785079 KH Annotated Anodyne C/C(=C\Cc1cc(O)c(O)c(/C=N\CCS(=O)(=O)O)c1OS(=O)(=O)O)CC/C=C(\C)CCC[C@H](C)C(=O)O ZINC000238785163 KH Annotated Mild C/C(=C\Cc1cc(O)c(O)c(/C=N/CCS(=O)(=O)O)c1OS(=O)(=O)O)CC/C=C(\C)CCC[C@H](C)C(=O)O ZINC000238785166 KH Annotated Mild C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)c21 ZINC000238785451 KH Annotated Bother CCO[C@@]1(OC)C(Br)=C[C@](O)(CC(=O)NC(C)NC(=O)C[C@@]2(O)C=C(Br)[C@](OC)(OCC)C(Br)=C2)C=C1Br ZINC000238785565 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238786066 KH Annotated Anodyne O=C1Oc2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]1[C@H]1C(=O)Oc2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 ZINC000238786288 KH Annotated Anodyne CO[C@@H]1O[C@@H](OC(=O)CC(C)C)[C@H]2C(=C1COC(=O)CC(C)C)C=C[C@]2(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C ZINC000238786352 KH Annotated Anodyne COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(O)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000238786453 KH Annotated Anodyne COc1cc(O[C@@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)ccc1[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000238786725 KH 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(=O)c1ccccc1)[C@@H]3O ZINC000238786978 KH Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)OCC)C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000238787065 KH Annotated Mild Cc1c(O)cc2c(c1O)C(=O)[C@]13Oc4c(C)c(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c4[C@]1(Oc1cc(O)c(O)cc13)O2 ZINC000238787194 KH 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#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000238787338 KH Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)/C=C/NC1=O ZINC000238787553 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)[C@H](O)[C@@H](C)[C@]1(C)O)OCO3 ZINC000238787627 KH 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(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238787749 KH Annotated Mild CC(C)[C@@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)/C=C/c1ccccc1 ZINC000238787762 KH Annotated Anodyne COc1c(O)cc2oc(-c3cc(C/C=C(\C)CO)c4c(c3)[C@H](OC)[C@@H](C(C)(C)O)O4)c(OC)c(=O)c2c1O ZINC000238787880 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@@H](C)OC(=O)/C(C)=C/C ZINC000238787973 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@@H](C)OC(=O)/C(C)=C/C ZINC000238787976 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@@H](OC(=O)/C(C)=C/C)c1cc(OC)c2c(c1)OCO2 ZINC000238787977 KH 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)COC(C)=O ZINC000238788096 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)C(C)C)[C@H](C)C[C@@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(C)=O ZINC000238788543 KH Annotated Mild CC1(C)OC(=O)C=C[C@]23O[C@H]2C2=C(CC[C@@H]13)[C@]1(C)CC[C@H]([C@@H]3C[C@@H]4C[C@H]3OC(=O)[C@]4(C)O)[C@@]1(C)CC2=O ZINC000238788566 KH Annotated Mild Cc1c(O)cc2c(c1O)C(=O)[C@@]13Oc4c(C)c(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c4[C@@]1(Oc1cc(O)c(O)cc13)O2 ZINC000238788905 KH Annotated Clean C/C=C(\C)C(=O)O[C@@H]1C(C)(C)[C@@H](CC(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@H](OC(=O)C(C)C)C1=C3[C@H](O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12 ZINC000238788924 KH Annotated Anodyne C/C(=C\Cc1cc(OS(=O)(=O)O)c(O)c(C=O)c1OS(=O)(=O)O)CC/C=C(\C)CCC[C@H](C)C(=O)O ZINC000238788970 KH 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(CO)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2OC(C)=O ZINC000238788998 KH Annotated Mild C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@H]2[C@@H]([C@]2(C(=O)OC)CO2)[C@@H](OC(=O)/C=C(/C)CC)[C@@H]1OC(=O)C[C@@H](C)CC ZINC000238789181 KH Annotated Mild COc1cc([C@]2(c3ncc[nH]3)S[C@H](c3c(/C(=N\O)C(=O)O)[nH]c4ccccc34)SC[C@@H]2O)ccc1O ZINC000238789363 KH 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(/C=C\C(C)=O)=CC[C@@H]14 ZINC000238789440 KH Annotated Mild CC[C@H](C)Cc1ccc2c(c1O)C(=O)O[C@H](C[C@@H](O)/C=C\c1coc(C[C@H](O)[C@H](C)[C@H](O)CC)n1)C2 ZINC000238789523 KH 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(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238789781 KH Annotated Mild C[C@H]1COC(=O)C[C@@H](C)OC(=O)c2c(O)cc(O)cc2C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)c2c(O)cc(O)cc2C[C@@H](C)OC(=O)C1 ZINC000238789811 KH Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000245229565 KH Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000245229566 KH Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234350 KH Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234351 KH Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234352 KH Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234353 KH Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)CCC[C@H]1C ZINC000245234548 KH Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000245234550 KH Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)CCC[C@H]1C ZINC000245234553 KH Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234575 KH Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234576 KH Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234577 KH Annotated Anodyne CCCN(CCC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234578 KH Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000245234865 KH Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000245234866 KH Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000245234867 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000245235045 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000245235046 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1 ZINC000245235047 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCC[C@H](C)C2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000245235130 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCC[C@@H](C)C2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000245235131 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@H](C)C3)C(=O)[C@H]24)cc1 ZINC000245235132 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000245235133 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000245235816 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000245235817 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000245235818 KH Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000245235819 KH Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)CCC[C@H]1C ZINC000245236713 KH Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000245236714 KH Annotated Anodyne C[C@@H]1[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)CCC[C@H]1C ZINC000245236715 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000245236936 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCCCC2)[C@H]4C(=O)NC2CCCCC2)c1 ZINC000245236937 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000245236938 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000245236939 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000245237433 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000245237434 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000245237435 KH Annotated Anodyne C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000248134798 KH Annotated Anodyne C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000248134801 KH Annotated Anodyne C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000248134803 KH Annotated Anodyne C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000248134805 KH Annotated Anodyne CCCCN(C)CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C ZINC000249792454 KH Annotated Anodyne CCCCN(C)CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C ZINC000249792456 KH Annotated Anodyne CCCCN(C)CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000249792458 KH Annotated Anodyne CCCCN(C)CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C ZINC000249792461 KH Annotated Anodyne CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1OCC ZINC000002717051 KH Annotated Bother O=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1 ZINC000002724805 KH Annotated Anodyne O=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](c2ccc(F)cc2)c2cc(F)ccc2N1 ZINC000002724806 KH Annotated Anodyne CCOc1ccc(CCNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1OCC ZINC000002928130 KH Annotated Anodyne CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3cccc(C)c3)c21 ZINC000002928171 KH Annotated Anodyne COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3)C(=O)N12 ZINC000002968161 KH Annotated Anodyne COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccccc3)C(=O)N12 ZINC000002968163 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000250052984 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000250052989 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000250052994 KH Annotated Anodyne CCN(CC)CCN1C(=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 ZINC000250052997 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000251079846 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000251079850 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 ZINC000251079854 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCCC2)[C@H]4C(=O)NC2CCCCC2)cc1Cl ZINC000251156204 KH 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)cc1C ZINC000251157406 KH 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)cc1C ZINC000251157409 KH 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)cc1C ZINC000251157412 KH 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)cc1C ZINC000251157415 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000251964428 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000251964437 KH Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000251964447 KH Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@H](C)C3)C(=O)[C@H]24)c1 ZINC000252177279 KH Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)N(CCCN3CCC[C@H](C)C3)C(=O)[C@H]24)c1 ZINC000252177280 KH Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)N(CCCN3CCC[C@H](C)C3)C(=O)[C@H]24)c1 ZINC000252177281 KH Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCCN3CCC[C@H](C)C3)C(=O)[C@H]24)c1 ZINC000252177282 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000253481262 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000253481263 KH Annotated Anodyne Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000253481264 KH Annotated Anodyne Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](F)[C@H]2O)c(O)nc1=O ZINC000253633158 KH Annotated Anodyne Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](F)[C@@H]2O)c(O)nc1=O ZINC000253633159 KH Annotated Anodyne Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](F)[C@H]2O)c(O)nc1=O ZINC000253633161 KH Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O[P@](=O)(O)OC[C@@H](OCC[C@H](C)CCCCC(C)(C)CC[C@H](C)CC[C@H](C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@](C)(O)[C@@H]2OC(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000253633174 KH Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O[P@](=O)(O)OC[C@@H](OCC[C@H](C)CCCCC(C)(C)CC[C@H](C)CC[C@H](C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@](C)(O)[C@@H]2OC(N)=O)O[C@H](CO)[C@H](O)[C@H]1O ZINC000253633177 KH Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O[P@](=O)(O)OC[C@@H](OCC[C@H](C)CCCCC(C)(C)CC[C@H](C)CC[C@H](C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@](C)(O)[C@@H]2OC(N)=O)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000253633180 KH Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O[P@](=O)(O)OC[C@@H](OCC[C@H](C)CCCCC(C)(C)CC[C@H](C)CC[C@H](C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@](C)(O)[C@@H]2OC(N)=O)O[C@H](CO)[C@H](O)[C@@H]1O ZINC000253633183 KH Annotated Anodyne OC[C@H](O)[C@H](O)[C@H](O)COC/C=C/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 ZINC000253634061 KH Annotated Mild O=C(O)CCC[C@@H]1C=C[C@@H](C(=O)N[C@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000253634679 KH Annotated Anodyne O=C(O)CCC[C@@H]1C=C[C@H](C(=O)N[C@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000253634681 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000253634949 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000253634951 KH 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[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000253634995 KH 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[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000253635004 KH Annotated Anodyne C=CCN1C[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 ZINC000253635909 KH Annotated Mild 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 ZINC000253635956 KH Annotated Anodyne 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 ZINC000253635962 KH Annotated Anodyne CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)CSC[C@@H]3[C@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000253636014 KH Annotated Anodyne CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)CSC[C@@H]3[C@H]2c2ccc([S@](C)=O)cc2)CC1 ZINC000253636019 KH Annotated Anodyne CC1(C)O[C@@H]2O[C@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@H]34)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 ZINC000253636528 KH Annotated Reactive CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@@H]2COC(=S)SSC(=S)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000253636531 KH Annotated Reactive CC1(C)O[C@@H]2O[C@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@H]34)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000253636534 KH Annotated Reactive CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)OC)C(C)C)[C@H](C)OO ZINC000253636687 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Br)[C@@H](N=[N+]=[N-])[C@H](C)O1 ZINC000253636724 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Br)[C@H](N=[N+]=[N-])[C@H](C)O1 ZINC000253636726 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Br)[C@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000253636728 KH Annotated Reactive CO[C@H]1[C@@H](OC(=O)c2ccco2)[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 ZINC000253636903 KH Annotated Mild CO[C@H]1[C@@H](OC(=O)c2ccco2)[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 ZINC000253636905 KH 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)C(C)C ZINC000253637208 KH Annotated Mild C=CCO[C@H]1[C@H](OC(=O)C(C)C)[C@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000253637210 KH 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(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000253637734 KH Annotated Anodyne FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@@H]2CC[C@H]3N[C@@]2(c2ccccc2)C[C@H]3c2nn[nH]n2)c1 ZINC000253639250 KH Annotated Anodyne FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@H]2CC[C@H]3N[C@@]2(c2ccccc2)C[C@H]3c2nn[nH]n2)c1 ZINC000253639252 KH Annotated Anodyne COCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000253640134 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000253640215 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000253640219 KH Annotated Anodyne CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=S)SSC(=S)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000253641858 KH Annotated Reactive CC1(C)OC[C@@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=S)SSC(=S)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000253641862 KH Annotated Reactive CC1(C)OC[C@@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=S)SSC(=S)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000253641867 KH Annotated Reactive CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=S)SSC(=S)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000253641870 KH Annotated Reactive CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000253642509 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000253642513 KH Annotated Mild CC(=O)Oc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(OC(C)=O)c12 ZINC000253643377 KH Annotated Clean OCCN(CC[C@]12O[C@@]3(CCN(CCO)Cc4ccccc4)[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@H]1[C@H]2[C@H]3[C@H]51)Cc1ccccc1 ZINC000253650646 KH Annotated Anodyne OCCN(CC[C@@]12O[C@@]3(CCN(CCO)Cc4ccccc4)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@H]42)Cc1ccccc1 ZINC000253650649 KH Annotated Anodyne OCCN(CC[C@@]12O[C@]3(CCN(CCO)Cc4ccccc4)[C@H]4[C@@H]1[C@@H]1[C@@H]5C[C@@H]([C@H]14)[C@@H]3[C@@H]52)Cc1ccccc1 ZINC000253650651 KH Annotated Anodyne OCCN(CC[C@]12O[C@@]3(CCN(CCO)Cc4ccccc4)[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@@H]12)Cc1ccccc1 ZINC000253650653 KH Annotated Anodyne CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccccc4)c(O)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 ZINC000253651938 KH Annotated Clean 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](O)NC1=O ZINC000253652023 KH 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](O)NC1=O ZINC000253652027 KH 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](O)NC1=O ZINC000253652032 KH Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(COC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253655062 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(COC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253655067 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253655070 KH Annotated Bother CC(C)(C)[Si](OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1 ZINC000253660983 KH 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)N[C@@H](CCCc4cnc5ccccc5c4)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000253665524 KH Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@H](CCCc4cnc5ccccc5c4)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000253665538 KH Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@@H](C/C=C/c4ccnc5ccccc45)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000253665664 KH Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@H](C/C=C/c4ccnc5ccccc45)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000253665676 KH Annotated Mild CN1CCN(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)C[C@H]1[N+](=O)[O-] ZINC000253666543 KH Annotated Mild CC1=C[C@@H](C)CC=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=CC(=O)[C@@H]1O ZINC000253666798 KH Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253666826 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253666833 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253666840 KH 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]3[C@@]45O[C@@H]4C[C@@H]4[C@H](C)[C@@]6(OC[C@@]45C(=O)C[C@]3(O)[C@@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@](C)(CO)C[C@H]2O ZINC000253666989 KH 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[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000253668477 KH Annotated Anodyne O=C1c2ccccc2[C@]2(O)N3C/C(=C\c4cccc([N+](=O)[O-])c4)C(=O)[C@@]4(C3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CCCN3[C@@]142 ZINC000253670935 KH Annotated Mild O=C1c2ccccc2[C@@]2(O)N3C/C(=C\c4cccc([N+](=O)[O-])c4)C(=O)[C@@]4(C3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CCCN3[C@]124 ZINC000253670940 KH Annotated Mild C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)[C@H](Cl)[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)COC(C)=O ZINC000253672943 KH Annotated Reactive C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)[C@H](Cl)[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)COC(C)=O ZINC000253672946 KH Annotated Reactive C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)[C@H](Cl)[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)COC(C)=O ZINC000253672950 KH Annotated Reactive C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)[C@H](Cl)[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)COC(C)=O ZINC000253672955 KH Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253674062 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253674068 KH Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000253674075 KH Annotated Bother COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000253674367 KH Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@H](C)c4ccccc4[C@@]21O3 ZINC000253674375 KH Annotated Anodyne CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253674465 KH Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253674468 KH Annotated Clean CCOCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000253675919 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@@]23O[C@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@@H]([C@H]25)[C@@H]4[C@@H]63)CC1 ZINC000253677521 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 ZINC000253677530 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)CC1 ZINC000253677539 KH Annotated Anodyne O=C(c1ccccc1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)CC1 ZINC000253677555 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253682216 KH Annotated Anodyne O=C(CCN1CCCC[C@H]1CCO)Nc1ccc(NC(=O)CCN2CCCC[C@H]2CCO)c2c1C(=O)c1ccccc1C2=O ZINC000253688033 KH Annotated Clean C[C@@H]1COc2c(N3CCc4ccccc4[C@H]3C(=O)NC(C)(C)C)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000253691505 KH Annotated Bother CCOC(=O)c1ccc(OCC[C@H]2C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)cc1 ZINC000253691627 KH 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)CCC(=O)O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000253691754 KH 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)CCC(=O)O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000253691760 KH 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)CCC(=O)O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000253691764 KH 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)CCC(=O)O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000253691768 KH Annotated Anodyne CCCCCCC[C@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@H](CC(C)C)NCC)[C@H](O)CS ZINC000253692942 KH Annotated Mild C=C(C)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 ZINC000253695385 KH Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@H](O)[C@H](C)O1 ZINC000253695918 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@H](O)[C@@H](C)O1 ZINC000253695929 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](C)O1 ZINC000253695941 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253701819 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253701826 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253701833 KH Annotated Clean CN(C)Cc1ccc(N[C@H]2C(=O)[C@@H](Br)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Br)cc1 ZINC000253706581 KH Annotated Reactive CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253711961 KH Annotated Mild CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253711968 KH Annotated Mild C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C ZINC000253733861 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C ZINC000253733872 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000253749464 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000253749473 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000253749483 KH Annotated Anodyne CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000253752007 KH Annotated Anodyne CC(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000253752019 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(O)nc1=O ZINC000253770454 KH 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/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)CO)O2)C(=O)O ZINC000253770462 KH 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/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](O)CO)O2)C(=O)O ZINC000253770467 KH Annotated Bother CN(C)CCSc1ccc(C=c2nc(O)c(=Cc3ccc(NC(=O)c4ccccc4)cc3)nc2O)s1 ZINC000253770471 KH Annotated Anodyne CCCCN(C)C(=O)[C@]1(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@H](C)[C@H]2O)C1 ZINC000253770531 KH Annotated Clean CCCCN(C)C(=O)[C@]1(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C1 ZINC000253770541 KH Annotated Clean CCCCN(C)C(=O)[C@]1(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)N(C(=O)C(F)(F)F)[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1 ZINC000253770549 KH Annotated Clean [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@H]2[C@H](C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)[C@H]3CC[C@H]2O3)cc1 ZINC000253780810 KH Annotated Reactive CCOC(=O)[C@@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@H]4C(=O)OCC)sc3cc2s1 ZINC000253791902 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)[C@H](CC)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000253805151 KH Annotated Mild CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000253839055 KH 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@]3(O)C(=CC(=O)[C@]45CO[C@]6(OC(C)(C)C[C@H]6O)[C@H](C)[C@H]4C[C@@H]4O[C@]435)[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O ZINC000253850904 KH Annotated Mild CN(C)CCSc1ccc(C=c2nc(O)c(=Cc3ccc(NC(=O)c4cccs4)cc3)nc2O)s1 ZINC000253852976 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@@H](N=[N+]=[N-])[C@H](C)O1 ZINC000253859640 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@H](N=[N+]=[N-])[C@H](C)O1 ZINC000253859643 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000253859647 KH Annotated Reactive COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(CCCN(Cc3n[nH]c(O)n3)[C@H]2c2ccccc2)C1 ZINC000253859860 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253863791 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253863796 KH Annotated Anodyne CC1=C[C@H]2O[C@@H](CC=CC=CC(=O)O[C@@H]3C[C@@H](C=CCC=C1)O[C@@H](C/C=C\C[C@@H](O)C(=O)O)[C@]3(C)CO)C[C@H](O)[C@H]2C ZINC000253869788 KH Annotated Anodyne CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)Cc4ccccc4)C=C[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000253869927 KH Annotated Mild O=c1nc([C@@H]2C[C@@]3(c4ccccc4)N[C@H]2CC[C@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 ZINC000253883955 KH Annotated Anodyne O=c1nc([C@H]2C[C@@]3(c4ccccc4)N[C@H]2CC[C@H]3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 ZINC000253883957 KH 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)c1ccccc1 ZINC000253898095 KH 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)c1ccccc1 ZINC000253898096 KH Annotated Mild CCNCCCCNC[C@H]1C[C@@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCC ZINC000253915962 KH Annotated Anodyne CCNCCCCNC[C@@H]1C[C@@H]1CNCCCCNCCCCNC[C@@H]1C[C@@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCC ZINC000253915965 KH Annotated Anodyne CCNCCCCNC[C@@H]1C[C@@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCC ZINC000253915966 KH Annotated Anodyne COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000253920749 KH Annotated Bother COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000253920752 KH Annotated Bother COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000253920756 KH Annotated Bother COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000253928414 KH Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C ZINC000253952006 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C ZINC000253952010 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C ZINC000253952015 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C ZINC000253952019 KH Annotated Anodyne C[C@@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@@H]1C[C@H]2CC[C@H]1C2 ZINC000253960980 KH Annotated Clean C[C@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@@H]1C[C@H]2CC[C@H]1C2 ZINC000253960985 KH Annotated Clean C[C@H](NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)[C@H]1C[C@H]2CC[C@H]1C2 ZINC000253960989 KH Annotated Clean CC(C)(c1ncc(-c2cnccc2Cl)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1 ZINC000253975523 KH Annotated Anodyne CC(C)(c1ncc(-c2cnccc2Cl)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1 ZINC000253975527 KH Annotated Anodyne CC(C)(c1ncc(-c2cnccc2Cl)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1 ZINC000253975530 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)[C@]34O[C@]5(C)O[C@@]3([C@@H]3/C(=C(/O)C(C)C)C(=O)O[C@H](c6ccoc6)[C@]3(C)[C@H](OC(C)=O)[C@@H]4OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@H](OC(=O)C(C)C)[C@]1(C)C[C@@]23O5 ZINC000253986507 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)[C@]34O[C@]5(C)O[C@@]3([C@@H]3/C(=C(/O)C(C)C)C(=O)O[C@H](c6ccoc6)[C@]3(C)[C@H](OC(C)=O)[C@@H]4OC(C)=O)[C@@H](OC(C)=O)[C@]3(O)[C@@H](OC(=O)C(C)C)[C@]1(C)C[C@@]23O5 ZINC000253986512 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)[C@]34O[C@]5(C)O[C@@]3([C@@H]3/C(=C(/O)C(C)C)C(=O)O[C@H](c6ccoc6)[C@]3(C)[C@H](OC(C)=O)[C@@H]4OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@H](OC(=O)C(C)C)[C@]1(C)C[C@@]23O5 ZINC000253986517 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)[C@]34O[C@]5(C)O[C@@]3([C@@H]3/C(=C(/O)C(C)C)C(=O)O[C@H](c6ccoc6)[C@]3(C)[C@H](OC(C)=O)[C@@H]4OC(C)=O)[C@@H](OC(C)=O)[C@]3(O)[C@H](OC(=O)C(C)C)[C@]1(C)C[C@@]23O5 ZINC000253986521 KH Annotated Anodyne O=C(O)COc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000253986861 KH 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(C)=O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000253986869 KH Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1 ZINC000253986872 KH 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)C=CCN6CC[C@@]43[C@H]65)C2)C1 ZINC000253986877 KH 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)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000253986882 KH 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000253993159 KH Annotated Anodyne CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O ZINC000254003133 KH Annotated Anodyne CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O ZINC000254003140 KH Annotated Anodyne CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O ZINC000254003148 KH Annotated Anodyne CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O ZINC000254003154 KH Annotated Anodyne COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CCC(C)=NO[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000254010324 KH Annotated Mild COc1ccc(O[C@@H]2C=C[C@H](c3ccccc3)O[C@H]2COC(=O)CCC(C)=NO[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000254010335 KH Annotated Mild COc1ccc(O[C@H]2C=C[C@H](c3ccccc3)O[C@H]2COC(=O)CCC(C)=NO[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000254010350 KH Annotated Mild COc1ccc(O[C@@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CCC(C)=NO[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000254010362 KH Annotated Mild CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]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 ZINC000254013010 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000254013094 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000254013103 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000254013111 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000254013120 KH Annotated Reactive 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(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000254015350 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000254015355 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000254015360 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000254015366 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NOCC[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)C2 ZINC000254019014 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NOCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)C2 ZINC000254019020 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NOCC[C@@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1)C2 ZINC000254019026 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NOCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)C2 ZINC000254019033 KH Annotated Mild CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2 ZINC000254019397 KH Annotated Anodyne COc1ccc(C(=O)OC[C@@H](C)[C@@]2(O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1 ZINC000254043322 KH Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4C[C@@H]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000254046282 KH Annotated Anodyne COC(=O)C/C=C/[C@H](C)[C@H](C=NO[C@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048505 KH Annotated Mild COC(=O)C/C=C/[C@H](C)[C@H](C=NO[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048507 KH Annotated Mild COC(=O)C/C=C\[C@H](C)[C@H](C=NO[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048509 KH Annotated Mild COC(=O)C/C=C\[C@H](C)[C@H](C=NO[C@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048511 KH Annotated Mild CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H]1O ZINC000254073850 KH Annotated Reactive CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H]1O ZINC000254073854 KH Annotated Reactive CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000254073856 KH Annotated Reactive CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H]1O ZINC000254073859 KH Annotated Reactive CC1(C)O[C@@H]2[C@H](O1)[C@@H](N1O[C@H](CI)C[C@@H]1c1ccccc1)O[C@H]2[C@H]1COC(C)(C)O1 ZINC000254074762 KH Annotated Reactive CC1(C)OC[C@H]([C@@H]2O[C@H](N3O[C@H](CI)C[C@@H]3c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]23)O1 ZINC000254074764 KH Annotated Reactive CC1(C)OC[C@H]([C@@H]2O[C@H](N3O[C@H](CI)C[C@@H]3c3ccccc3)[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000254074767 KH Annotated Reactive CC1(C)OC[C@H]([C@@H]2O[C@H](N3O[C@H](CI)C[C@@H]3c3ccccc3)[C@H]3OC(C)(C)O[C@@H]32)O1 ZINC000254074768 KH Annotated Reactive CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000254077756 KH Annotated Anodyne CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@]1(C)[C@H]3O ZINC000254077760 KH Annotated Anodyne CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@]1(C)[C@H]3O ZINC000254077765 KH Annotated Anodyne CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000254077769 KH Annotated Anodyne COc1ccc(CN2C[C@@H]3C[C@H](c4ccc(N(C)C)c5ccccc45)N4C(=O)N(CCN5CCOCC5)C(=O)[C@]34C2)cc1NC(C)=O ZINC000254088671 KH Annotated Clean CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(Cn4cncn4)cc32)CC1 ZINC000254091690 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CNCC(C)(C)O)cc32)CC1 ZINC000254091837 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(N)=O)CC4)cc32)CC1 ZINC000254092490 KH Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@H]4C(N)=O)cc32)CC1 ZINC000254092505 KH Annotated Anodyne C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2[C@@H]2CC[C@H](CO)CC2)c1 ZINC000254093055 KH Annotated Mild CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNCC4)cc32)CC1 ZINC000254093109 KH Annotated Anodyne O=C(C1CCN(c2cc(C(F)(F)F)ncn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1 ZINC000254093815 KH 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@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 ZINC000254094690 KH 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@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 ZINC000254094693 KH 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@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 ZINC000254094696 KH 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@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 ZINC000254094699 KH Annotated Anodyne COc1ccc(CCN2C[C@@H](CNC(=O)Cc3cccnc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000254104090 KH Annotated Anodyne CCCCCCCCCCN[C@@H]1C[C@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000254112420 KH Annotated Mild CCCCCCCCCCN[C@@H]1C[C@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000254112426 KH Annotated Mild CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000254112431 KH Annotated Mild CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000254112436 KH Annotated Mild CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000254112437 KH Annotated Mild C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C/c1oc(OC)c(CC)c(=O)c1C ZINC000254112473 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/c1oc(OC)c(CC)c(=O)c1C ZINC000254112474 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C/c1oc(OC)c(CC)c(=O)c1C ZINC000254112475 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/c1oc(OC)c(CC)c(=O)c1C ZINC000254112476 KH Annotated Anodyne N#Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2ncnc(O)c12 ZINC000254113721 KH Annotated Mild N#Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2ncnc(O)c12 ZINC000254113723 KH Annotated Mild C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@H]3C[C@H]2[C@@H]2OC(C)(C)O[C@@H]23)C1=O ZINC000254133183 KH Annotated Anodyne C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@H]3C[C@H]2[C@H]2OC(C)(C)O[C@H]32)C1=O ZINC000254133188 KH Annotated Anodyne C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@H]3C[C@H]2[C@H]2OC(C)(C)O[C@@H]32)C1=O ZINC000254133192 KH Annotated Anodyne C[C@@H]1CC(=O)N(c2ccccc2C(=O)O[C@@H]2CN(CCCc3ccccc3)[C@H]3C[C@H]2[C@@H]2OC(C)(C)O[C@H]23)C1=O ZINC000254133195 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H]2C[C@@]3(CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@H]13)C(=O)[C@]21CCC(=O)[C@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]34C)(C2)C(=O)O1 ZINC000254134320 KH Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000254134752 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000254135508 KH Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000254135513 KH Annotated Bother CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254143350 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254143352 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254143355 KH Annotated Anodyne CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1-c1ccccc1 ZINC000254143482 KH Annotated Mild CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1-c1ccccc1 ZINC000254143486 KH Annotated Mild CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1 ZINC000254143490 KH Annotated Mild O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC000254153161 KH Annotated Anodyne CO[C@@H]1O[C@H](CBr)[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1Br ZINC000254169390 KH Annotated Reactive CO[C@@H]1O[C@H](CBr)[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1Br ZINC000254169394 KH Annotated Reactive CO[C@@H]1O[C@H](CBr)[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1Br ZINC000254169396 KH Annotated Reactive CO[C@@H]1O[C@H](CBr)[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1Br ZINC000254169400 KH Annotated Reactive CC(C)(O)[C@@H]1CC(=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 ZINC000254169470 KH Annotated Anodyne CC(C)(O)[C@@H]1CC(=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 ZINC000254169471 KH Annotated Anodyne CC(C)(O)[C@@H]1CC(=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 ZINC000254169472 KH Annotated Anodyne CC(C)(O)[C@@H]1CC(=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 ZINC000254169473 KH Annotated Anodyne CN1CCN(CCC(=O)N2CC[C@]3(N4CCN(C)CC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 ZINC000254169931 KH Annotated Anodyne COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2[C@H](C)S(=O)(=O)c1ccccc1 ZINC000254194044 KH Annotated Anodyne COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2[C@H](C)S(=O)(=O)c1ccccc1 ZINC000254194045 KH Annotated Anodyne C#CCCCON=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 ZINC000254194364 KH Annotated Mild C#CCCCON=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 ZINC000254194366 KH Annotated Mild C#CCCCON=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 ZINC000254194367 KH Annotated Mild C#CCCCON=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 ZINC000254194368 KH Annotated Mild CCO[P@](=O)(O)[C@H](NCCCN[C@H](c1ccccc1O)[P@@](=O)(O)OCC)c1ccccc1O ZINC000254194375 KH Annotated Clean CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CCC4=C([C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)CC[C@@]4(C)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000254194422 KH 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]3CCC4=C([C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)CC[C@@]4(C)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000254194425 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H]1OC(C)=O ZINC000254224062 KH Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1c(=S)n(-c2ccccc2)c(=O)c2cc(Br)ccc21 ZINC000254224063 KH Annotated Anodyne COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@H]2[C@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4 ZINC000254224414 KH Annotated Mild COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H](N3)[C@H]21)OCO4 ZINC000254224416 KH Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000254224448 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000254224449 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000254224450 KH Annotated Reactive C[C@@H](CCO)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 ZINC000254239073 KH Annotated Anodyne C[C@@H](CCO)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 ZINC000254239074 KH Annotated Anodyne COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21 ZINC000254393609 KH Annotated Anodyne COc1ccccc1C(=O)NCC(=O)NN=Cc1cc(Br)ccc1OC(=O)/C=C\c1ccco1 ZINC000254466449 KH Annotated Reactive aggregator O=C(C[C@@H]1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F ZINC000254507228 KH Annotated Mild O=C(C[C@H]1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F ZINC000254507229 KH Annotated Mild COC(=O)Cn1c(=NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 ZINC000254510725 KH Annotated Anodyne CCOC(=O)Cn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21 ZINC000254710595 KH Annotated Anodyne O=C(C[C@@H]1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 ZINC000254714117 KH Annotated Mild O=C(C[C@H]1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 ZINC000254714118 KH Annotated Mild Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)O)S[C@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1 ZINC000254875437 KH Annotated Mild Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)O)S[C@@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1 ZINC000254875438 KH Annotated Mild Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)O)S[C@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1 ZINC000254875439 KH Annotated Mild Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)O)S[C@@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1 ZINC000254875440 KH Annotated Mild CCC(C)(C)NC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000025962802 KH Annotated Anodyne CCC(C)(C)NC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000025962807 KH Annotated Anodyne CCCN(CCC)C(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000025963764 KH Annotated Anodyne CCCN(CCC)C(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000025963770 KH 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(C)=C/CO)C(C)=CC[C@@H]2C1(C)C ZINC000255191494 KH 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(C)=C/CO)C(C)=CC[C@@H]2C1(C)C ZINC000255191498 KH 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 ZINC000255191570 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](OC)C[C@H](O[C@@H]5CC6=CC[C@H]7C(=O)O[C@@H]8CO[C@]9(C)OC=C(CC[C@@H]7[C@@]6(C)C[C@H]5O)[C@H]89)O[C@@H]4C)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255191788 KH Annotated Anodyne C=C(C)C(=O)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 ZINC000255191906 KH Annotated Mild CC[C@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](OC(=O)[C@H](C)[C@H](O)[C@H](C)CC)[C@H]6N5C3=O)C(=O)N4[C@@H]21 ZINC000255193392 KH Annotated Reactive C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@](C)(OC(C)=O)C[C@@]2(O)[C@H](OC(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 ZINC000255193402 KH Annotated Mild CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)[C@H]4O[C@]342)C1 ZINC000255193748 KH Annotated Anodyne CC(/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 ZINC000255194040 KH Annotated Mild CCO[C@H]1C[C@@H](C)[C@@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255194053 KH Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(C)=O)[C@H]13 ZINC000255194254 KH Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CCNC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000255196728 KH Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H]4[C@H](C[C@@H](OC(C)=O)[C@@]3(COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H]12)C4(C)C ZINC000255197213 KH Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[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@@]32C)C1 ZINC000255197236 KH Annotated Reactive CC1=C(C)C(=O)O[C@H]([C@](C)(O)[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@@]32C)C1 ZINC000255197237 KH Annotated Reactive CC/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](O)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 ZINC000255197350 KH Annotated Mild CC[C@]1(O)CN2CC[C@]34C(=Nc5ccccc53)[C@@](C(=O)OC)(c3cc5c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]53[C@@H]76)C[C@@H](C2)[C@@H]14 ZINC000255197451 KH Annotated Anodyne CC[C@@]1(O)CN2CC[C@]34C(=Nc5ccccc53)[C@@](C(=O)OC)(c3cc5c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]53[C@@H]76)C[C@@H](C2)[C@@H]14 ZINC000255197452 KH Annotated Anodyne CC[C@]1(O)CN2CC[C@]34C(=Nc5ccccc53)[C@@](C(=O)OC)(c3cc5c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6(CC)C=CCN7CC[C@]53[C@@H]76)C[C@@H](C2)[C@@H]14 ZINC000255197453 KH 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(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000255197702 KH Annotated Anodyne CC1=C[C@H]2[C@H](CC[C@H](O)[C@@H]2O)[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[C@H](O)C[C@H]1CCCN1C(=N)N ZINC000255197724 KH Annotated Mild CC1=C[C@@H]2[C@H](O)[C@@H](O)CC[C@H]2[C@@](C)(C(=O)C2=C(O)CNC2=O)[C@H]1CC[C@@H](C)[C@@H](O)/C(C)=C/C[C@@H](O)/C=C/[C@H](C)[C@@H](O)/C=C/C[C@@H](O)/C(C)=C/C[C@H](O)C[C@H]1CCCN1C(=N)N ZINC000255197725 KH 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)O[C@@H](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 ZINC000255198080 KH Annotated Anodyne C[C@@H]([C@H]1CCCCCN1C)[C@H]1C=C[C@@H]2[C@H]3C[C@@H](O)[C@@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000255198727 KH Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13O[C@H]1[C@H](OC(=O)C(=C)[C@@H]1CC[C@@]4(C)CCCC(=C)[C@@H]4C1)[C@@](C)(O)[C@H]23 ZINC000255199939 KH Annotated Mild CC1=CC(=O)[C@@](C)(O)C=CC[C@@H](C)[C@@H](C[C@@H](C)[C@H](C)O)OC(=O)C=C(C)[C@H](C)[C@@H](O)C=CC[C@H](O)C1 ZINC000255199942 KH Annotated Mild C/C1=C/C(=O)[C@](C)(O)/C=C/C[C@@H](C)[C@H](C[C@@H](C)[C@H](C)O)OC(=O)/C=C(/C)[C@H](C)[C@H](O)/C=C/C[C@@H](O)C1 ZINC000255199944 KH Annotated Mild C/C1=C\C(=O)[C@@](C)(O)/C=C/C[C@@H](C)[C@@H](C[C@@H](C)[C@H](C)O)OC(=O)/C=C(\C)[C@H](C)[C@@H](O)/C=C/C[C@H](O)C1 ZINC000255199946 KH Annotated Mild CC[C@]1(O)C[C@@H]2CN(CC[C@H]3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000255200016 KH Annotated Anodyne C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000255200058 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](O)(c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000255200113 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](O)(c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255200114 KH Annotated Anodyne CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@H](O2)[C@H]1C ZINC000255200499 KH Annotated Anodyne CC[C@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)[C@](C)(O)CCC/C=C/[C@H]3C[C@H](C)CO[C@]3(O)C[C@@H](O2)[C@H]1C ZINC000255200502 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]5[C@@]4(C)C[C@H]3O)[C@H]67)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255200522 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255200523 KH Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255200524 KH 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]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255200525 KH Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255200526 KH Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](C)O[C@H](O[C@@H]3[C@@H](C)O[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)O[C@H]7CO[C@]8(C)OC=C(CC[C@H]6[C@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255200527 KH Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255200528 KH Annotated Anodyne CCCC(=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)c2ccccc2)[C@@H](C)[C@H]1C ZINC000255200797 KH Annotated Anodyne CCCCCCCCC/C=C\C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C ZINC000255200826 KH Annotated Mild CCCCCCCCC/C=C/C=C\C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C ZINC000255200827 KH Annotated Mild CCCCCCCCC/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C ZINC000255200828 KH Annotated Mild CC1=CC(=O)[C@@H]2[C@H](C)C(=O)[C@@H]3[C@@](C)([C@H]2C1)[C@@H](O)[C@]12OC(=O)C[C@@]3(C)[C@@]1(C)CC[C@@]13C[C@H](C)C[C@@H](CN12)O3 ZINC000255200877 KH Annotated Mild C=C1CC[C@H](OC(=O)C(C)C)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H]2OC(C)=O ZINC000255200963 KH Annotated Reactive CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000255200981 KH Annotated Mild C/C=C(/C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@@H]1/C=C(\C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 ZINC000255201028 KH Annotated Anodyne COC(=O)C[C@H](C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](OC(=O)C(C)C)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C ZINC000255201043 KH Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)[C@H](C=C(C)C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]41C)[C@@H]2CC[C@H](O)C3(C)C ZINC000255201127 KH Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/CCCCCCC)(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 ZINC000255201214 KH Annotated Mild 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](O)[C@@H]([C@@]35C)[C@@]12C ZINC000255201223 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]4CC[C@@H](O[C@@H]5CC[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)O2)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000255201302 KH Annotated Clean 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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]6OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)CC[C@]1(C)O ZINC000255202464 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@@H](O)C[C@@]4(C)[C@@H]3C[C@@H]3O[C@@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O)[C@@H]34)[C@@]2(C)C[C@H]1O ZINC000255202542 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]([C@@H](O)C[C@@]4(C)[C@@H]3C[C@@H]3O[C@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O)[C@@H]34)[C@@]2(C)C[C@H]1O ZINC000255202543 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@H](O[P@@](=O)(O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCCC(C)C ZINC000255202681 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@@H]3C[C@H](O[P@@](=O)(O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCCC(C)C ZINC000255202682 KH 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)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 ZINC000255202930 KH Annotated Mild CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255202958 KH Annotated Anodyne CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255202960 KH Annotated Anodyne CO[C@@]12C[C@H]3[C@@H](C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)[C@H]3CC[C@@](O)([C@@H]([C@H]4CC(C)=C(C)C(=O)O4)CO1)[C@]32C ZINC000255203143 KH Annotated Reactive CCCCCCCC(=O)OCC/C=C\[C@H]1O[C@@H]1[C@@H]1OC(=O)C=CC=C[C@@](OC)(C(C)=O)NC(=O)C=C(C)CC[C@@H]2O[C@H]2[C@@H]1OC(=O)NC(C)=O ZINC000255203417 KH Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@@H]1[C@H]1OC(=O)/C=C\C=C\[C@@](OC)(C(C)=O)NC(=O)/C=C(/C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000255203419 KH Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@@H]1[C@@H]1OC(=O)C=CC=C[C@@](OC)(C(C)=O)NC(=O)C=C(C)CC[C@@H]2O[C@H]2[C@@H]1OC(=O)NC(C)=O ZINC000255203420 KH Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@@H]1[C@@H]1OC(=O)/C=C/C=C/[C@@](OC)(C(C)=O)NC(=O)/C=C(\C)CC[C@@H]2O[C@H]2[C@@H]1OC(=O)NC(C)=O ZINC000255203422 KH Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)/C=C\C=C\[C@@](OC)(C(C)=O)NC(=O)/C=C(/C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000255203424 KH Annotated Mild C=CCCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@H](OC(=O)CCC)[C@@H]2OC(C)=O)[C@H]1C ZINC000255203489 KH Annotated Mild CO[C@H]1[C@H](OC)CO[C@@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)[C@@H]1OC ZINC000255204203 KH 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@@]2(O)C[C@H](C)[C@H](O)[C@@H](C2=O)[C@H]1OC(=O)[C@H](C)CC ZINC000255204207 KH Annotated Mild COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CC[N@+]6([O-])CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@H]76)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255204505 KH Annotated Bother 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]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255204549 KH Annotated Mild 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]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255204552 KH Annotated Mild 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]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255204553 KH Annotated Mild CC(=O)O[C@@H]1OC(C)(C)[C@@H](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](O)[C@@]21C ZINC000255204599 KH Annotated Mild CC(=O)O[C@H]1OC(C)(C)[C@H](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](O)[C@@]21C ZINC000255204600 KH Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(C6=CC(=O)O[C@H]6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255204617 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(C6=CC(=O)O[C@@H]6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255204618 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)C[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255204702 KH Annotated Mild CO[C@@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]321 ZINC000255204949 KH Annotated Reactive CCC(=O)O[C@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](CC=O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]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 ZINC000255204959 KH Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]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 ZINC000255204962 KH Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]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 ZINC000255204964 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(O)=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 ZINC000255205106 KH Annotated Mild C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)C[C@H](O)[C@@]24C[C@@]25CCC(=O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255205266 KH Annotated Anodyne CC(C)=C[C@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255205358 KH Annotated Anodyne CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255205359 KH Annotated Anodyne 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]([C@@H]7OC7(C)C)O[C@@]6(O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@H](O)[C@@H]1O ZINC000255205395 KH Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132 ZINC000255205561 KH Annotated Mild CC(C)[C@](O)(CO)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255205599 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)cc4c(c3C2=O)C(=O)C(O)=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 ZINC000255205811 KH Annotated Mild CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]45C[C@]35[C@H](O)C[C@]12C ZINC000255206764 KH Annotated Anodyne CC1(C)C[C@H](O)[C@@]23[C@H](O)C[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@]54C)(O[C@H]2O)[C@@H]3C1 ZINC000255207228 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@]5(C)C[C@@H](OC(C)=O)[C@H]([C@@](C)(O)C(C)=O)[C@@]5(C)CC(=O)[C@]43C)C(C)(C)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255207280 KH Annotated Anodyne C=C[C@](C)(O)CC[C@H]1C(C)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]2O)[C@H]2[C@](C)(C=O)CCC[C@]12C ZINC000255207461 KH Annotated Mild 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](O)[C@@H](C)C[C@@H]15)[C@@H]4OC(=O)c1ccccc1)[C@H]2O3 ZINC000255207464 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C\C=C/CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000255207492 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/C=C/CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000255207493 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/C=C\CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000255207494 KH Annotated Mild COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(O)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255207520 KH 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](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 ZINC000255207562 KH 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)NCCO)[C@H](C)[C@@H]6C(=O)[C@H](O)[C@H]5[C@@]4(C)C(=O)OC)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255207622 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H]5[C@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]5(C)[C@@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H]1O ZINC000255207653 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]34C)C2(C)C)[C@H](O)[C@H]1O ZINC000255207654 KH Annotated Anodyne C[C@H]1C[C@@H]2O[C@@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@]1(C)C(=O)C[C@]24C[C@]25CC[C@@H](O)C(C)(C)[C@H]5CC[C@@H]4[C@@]1(C)[C@@H]3O ZINC000255207721 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]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 ZINC000255208109 KH Annotated Mild CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O[C@@H]2C[C@@H](N(C)C)C[C@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1C[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O ZINC000255208127 KH Annotated Mild 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]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255208539 KH Annotated Mild 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](C[C@@H]3[C@@]12C)OC(C)(C)[C@H]4O ZINC000255208619 KH Annotated Anodyne CCc1oc([C@@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@]23O[C@H]4[C@H](C)[C@@](CC)(O2)O[C@@](O)([C@@H]3C)[C@@H]4C)c(C)c(=O)c1C ZINC000255208626 KH Annotated Anodyne CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C ZINC000255208871 KH Annotated Anodyne CC[C@H](O)[C@H](C)[C@H]1OC(=O)C[C@H](O)[C@@H](C)C(=O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C[C@@H](O)[C@@H]1C ZINC000255208889 KH Annotated Mild CC[C@H](O)[C@H](C)[C@@H]1OC(=O)C[C@@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](OC)[C@H]2O)[C@H](C)C[C@H](C)C(=O)/C=C/C[C@@H](O)[C@@H]1C ZINC000255208890 KH Annotated Mild CO[C@@H]1O[C@H]2C[C@]3(C)[C@H](C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)C[C@]23CC[C@@]1(C)C3 ZINC000255208913 KH Annotated Anodyne C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255208981 KH Annotated Anodyne CC(C)=CC[C@H](O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O)/C(C)=C/[C@H]1C(=O)[C@@H](C)[C@@H]2CCC[C@]2(C)[C@]1(O)C/C=C(\C)[C@H](O)CC=C(C)C ZINC000255209019 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@]2(OC(C)=O)C[C@](C)(OC(=O)c3ccccc3)[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(C)=O)[C@@]23CO[C@]1(C)[C@@H]2[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C3=O ZINC000255209029 KH Annotated Anodyne CC(C)[C@@H]1O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@]12C[C@@H](C)[C@H]1[C@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 ZINC000255209130 KH Annotated Anodyne CO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)[C@H](O)[C@H](C=C(C)C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@H]12 ZINC000255209166 KH Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]2(C)[C@@H]13 ZINC000255209170 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C\C[C@@H](C)/C=C/c1oc(OC)c(CC)c(=O)c1C ZINC000255209227 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C\c1oc(OC)c(CC)c(=O)c1C ZINC000255209228 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C\C[C@@H](C)/C=C\c1oc(OC)c(CC)c(=O)c1C ZINC000255209229 KH Annotated Anodyne CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](OCCO)C[C@]1(O)[C@@H](O)[C@H]3O ZINC000255209280 KH Annotated Anodyne CC(C)(O)[C@@H]1CO[C@@](C)([C@H]2CC[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)C1 ZINC000255209338 KH Annotated Anodyne C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C=O)/C=C/C=C(\C)CC[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)CC2(C)C ZINC000255209347 KH Annotated Reactive CCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@]1(C)O ZINC000255209455 KH 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)CCO)C(C)=CC[C@@H]2C1(C)C ZINC000255209578 KH 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)CCO)C(C)=CC[C@@H]2C1(C)C ZINC000255209579 KH Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@H]1C ZINC000255210008 KH Annotated Mild 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](/C=C/[C@H](C)O)CCC[C@H](O)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@H](OC)[C@@H]1OC ZINC000255210789 KH Annotated Mild CC(=O)O[C@@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]3(C)OC[C@]4([C@H](OC(C)=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]34)[C@H](OC(C)=O)[C@@H]12 ZINC000255211474 KH Annotated Anodyne CO[C@H]1[CH][C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@H]1OC ZINC000255211602 KH Annotated Anodyne C=C1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(=O)C(C)C)C[C@H](OC(=O)CC(C)C)/C(C)=C\[C@H]3OC(=O)[C@@H](C)[C@]3(O)[C@H](OC(C)=O)[C@H]12 ZINC000255211614 KH Annotated Mild 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](O)C[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)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255211633 KH Annotated Anodyne C/C=C(C)/C=C(\C)C[C@H](C)[C@H](O)[C@H](O)[C@H]1C/C=C\C=C\[C@H](O)C[C@H](O)[C@@H](CO)c2nc(cs2)/C=C(\C)C(=O)O1 ZINC000255211700 KH Annotated Anodyne C/C=C(C)/C=C(\C)C[C@H](C)[C@@H](O)[C@H](O)[C@@H]1C/C=C\C=C\[C@@H](O)C[C@H](O)[C@@H](CO)c2nc(cs2)/C=C(\C)C(=O)O1 ZINC000255211701 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@]23C[C@@H]2C[C@@H](C(C)(C)O)[C@H]3C=C2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C ZINC000255211708 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)[C@]23C[C@H]2C[C@H](C(C)(C)O)[C@@H]3C=C2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C ZINC000255211709 KH Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)C[C@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000255211763 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000255211765 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]4CC[C@@H]3[C@]2(C)C[C@H]3O[C@@]4(C[C@@H](C)[C@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000255211766 KH Annotated Anodyne C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]34C)[C@@H]2[C@]1(C)O ZINC000255211806 KH Annotated Anodyne COC(=O)[C@@]12C(OC)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23 ZINC000255211827 KH Annotated Mild CC/C=C\C/C=C\C=C\C=C\C=C/[C@@H]1OC(=O)CC[C@@H](Cl)/C=C\[C@@H](O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)[C@@H](O)[C@@H](C)O1 ZINC000255211846 KH Annotated Reactive C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)C[C@H](O)[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255211962 KH Annotated Anodyne C[C@@H]1CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46C[C@H](O)[C@]23C)OC1=O ZINC000255212099 KH Annotated Anodyne C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255212119 KH Annotated Mild 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)c4ccccc4)[C@@]1(C)[C@@H]23 ZINC000255212607 KH Annotated Anodyne C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@]5(C(=O)O[C@H]6C=C(C)CCC=C(CO)C[C@H](O)[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O ZINC000255212991 KH Annotated Mild COCC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](OC)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255213006 KH Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255213336 KH Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255213337 KH Annotated Anodyne C=C1[C@@H]2CC3=C(C)C(=O)O[C@]34[C@@H](CC3=C5[C@@H]4/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]4C[C@H]34)[C@@]2(C)[C@H]2C[C@@H]12 ZINC000255213528 KH Annotated Mild C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@]13[C@H]2CC1=C2[C@@H]3/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]2(C)[C@@H]2C[C@H]12 ZINC000255213529 KH Annotated Mild CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]3CC[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000255213810 KH Annotated Clean CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H]([C@@](C)(O)CO)C[C@@H](O)[C@]43C)[C@H]2C1 ZINC000255213821 KH 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]6OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@]1(C)O ZINC000255213892 KH Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(C)=O)[C@H]13 ZINC000255214090 KH Annotated Mild C=C(C)[C@@H]1C=C[C@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)([C@H](OC(C)=O)[C@]4(OC(C)=O)C[C@@H](C)[C@@H](OC(=O)CC)[C@H]4[C@@H]2OC(C)=O)[C@@H]13 ZINC000255214091 KH Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=C[C@]4(O)O[C@@H](OC)[C@@H]([C@]4(C)[C@@H]23)[C@]1(C)[C@@]12O[C@@H]1C[C@@H](c1ccoc1)[C@]2(C)C=O ZINC000255214259 KH Annotated Mild COC(=O)[C@@]12C(OC(C)=O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23 ZINC000255214473 KH Annotated Mild C=C(C)[C@@H](O)CC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC=C4[C@@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255214663 KH Annotated Mild C=C(C)[C@H](O)CC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC=C4[C@@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255214664 KH Annotated Mild C/C=C1/CN2CC[C@@]34c5ccccc5N5[C@@H](O)[C@]67[C@@H]8C[C@@H]9N(CC[C@@]9%10c9ccccc9N([C@@H]6%10)[C@H](O)[C@@]7([C@H]1C[C@H]23)[C@H]54)C/C8=C/C ZINC000255214693 KH Annotated Anodyne C/C=C1/CN2CC[C@@]34c5ccccc5N5[C@@H](O)[C@@]67[C@H]8C[C@@H]9N(CC[C@@]9%10c9ccccc9N([C@@H](O)[C@]6([C@H]1C[C@H]23)[C@H]54)[C@@H]7%10)C/C8=C/C ZINC000255214694 KH Annotated Anodyne CC1(C)C=C2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 ZINC000255214801 KH Annotated Anodyne CC1(C)C=C2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 ZINC000255214802 KH Annotated Anodyne CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O ZINC000255214809 KH Annotated Mild C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(CO)[C@@H]1CC3=O)C(C)(C)O ZINC000255214876 KH Annotated Mild CCC/C=C\C[C@@H](O[C@@H](/C=C/[C@H](C/C=C\CCCC(=O)OC)OC[C@H]1O[C@@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)C/C=C\CCCCC)[C@@H](O)/C=C/[C@H](O)CCCCC(=O)OC ZINC000255215334 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@@H](OC(=O)CC)[C@@]34O[C@]5(C)O[C@@]3(CC[C@@]3(C)[C@H](c6ccoc6)OC(=O)C[C@H]34)[C@]34COC(=O)C[C@H]3[C@@]1(C)C[C@]24O5 ZINC000255218148 KH Annotated Anodyne CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@]56CCN3[C@H]1[C@@H]1C[C@]3([C@H](C)O)[C@@H]5O[C@@H]5CN5CC[C@@]7(c8ccccc8N([C@@H]64)[C@@]17O2)[C@@H]53 ZINC000255218171 KH Annotated Anodyne COC(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 ZINC000255218192 KH Annotated Mild COC(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 ZINC000255218193 KH 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](O)[C@H](C)C(=O)O)O3)O2)O1 ZINC000255218243 KH 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](O)[C@H](C)C(=O)O)O3)O2)O1 ZINC000255218244 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]3C[C@@H]3O[C@@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C[C@@H]1O ZINC000255218286 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C[C@@H]1O ZINC000255218287 KH Annotated Anodyne C=C(C)[C@@]12O[C@@]34CCCCCCC[C@@H](C)[C@H]5[C@H](C)[C@H](OC(=O)c6ccccc6)[C@@]6(O)[C@H](O)[C@@]7(CO)O[C@H]7[C@@H]([C@H]1O3)[C@@](C[C@H]2OC(C)=O)(O4)[C@H]56 ZINC000255218352 KH Annotated Mild CO[C@H]1[C@H](OC)[CH][C@@H]2C[C@@H](C)[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@H]1OC ZINC000255218783 KH Annotated Anodyne CO[C@@H]1[C@@H](OC)[C@@H]2[C@H]([CH][C@H]1OC)C[C@@H](C)[C@@H](C)[C@@H](OC(=O)/C=C\c1ccccc1)[C@H]1[CH][C@H]3OCO[C@@H]3[C@H](OC)[C@H]12 ZINC000255218784 KH 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](O)[C@@H]2OC(C)=O ZINC000255218821 KH Annotated Reactive C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC5)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000255218830 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000255218937 KH Annotated Anodyne C/C=C(C)/C=C(\C)C[C@H](C)[C@@H]1OC(=O)/C(C)=C/c2csc(n2)[C@@H](CO)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@H](O)[C@H]1O ZINC000255219074 KH Annotated Anodyne C/C=C(C)/C=C(\C)C[C@H](C)[C@H]1OC(=O)/C(C)=C/c2csc(n2)[C@H](CO)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@H](O)[C@H]1O ZINC000255219075 KH Annotated Anodyne CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)[C@@H]2[CH]O[C@@H](N2)[C@H]2[CH]O[C@H](N2)[C@@H]2[CH]O[C@H](/C=C/C[C@H](OC)[C@H]1C)N2)[C@@H](C)CCC(=O)/C(C)=C/[C@H](C)/C=C/N(C)C=O ZINC000255219273 KH Annotated Mild C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC(=O)O[C@H]2c1ccoc1 ZINC000255219316 KH 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](OC)O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000255219345 KH Annotated Anodyne CCC1=C[C@H](/C(C)=C/[C@@](C)(O)CC[C@H](OC)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]2OC(C)=CC2=O)O[C@@H]([C@@H](C)C(=O)O)C1 ZINC000255219368 KH Annotated Mild CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@]3(O)CC(=O)O[C@@](C)(CC/C=C/C=C/Br)C[C@H](O)[C@@H](C)CC[C@@H](O3)[C@H]2C)O[C@H](C)[C@H]1OC ZINC000255219403 KH Annotated Anodyne C=C1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[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(=O)/C(C)=C\C)[C@@H]2[C@H]1O ZINC000255219422 KH Annotated Mild COC(=O)[C@H]1[C@H](O)[C@@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H]1OC(C)=O ZINC000255219442 KH Annotated Mild 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)O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255219457 KH Annotated Anodyne 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)O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@H](O)[C@@H]1O ZINC000255219458 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255219501 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255219502 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255219503 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255219504 KH Annotated Anodyne COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@H]3C[C@@H]4CC(=O)O[C@@]4(O3)C(=O)C(C)(C)/C=C/[C@@H](C1)O2 ZINC000255219576 KH Annotated Anodyne COC(=O)/C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@H]3C[C@@H]4CC(=O)O[C@@]4(O3)C(=O)C(C)(C)/C=C/[C@@H](C1)O2 ZINC000255219577 KH Annotated Anodyne 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@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000255219736 KH 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/C[C@]1(O)[C@@H](/C=C(\C)[C@H](O)CC=C(C)C)C(=O)[C@@]2(C)CCC[C@H]2[C@H]1C ZINC000255219965 KH Annotated Anodyne C=C(C)[C@@]12O[C@@]3(/C=C/C=C/C=C\CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OCc1ccccc1 ZINC000255220076 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/C=C/CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OCc1ccccc1 ZINC000255220077 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H](CCC[C@H](O)C(C)(C)O)CC[C@]3(C(=O)O)[C@H]5CC[C@@H]4C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255220078 KH Annotated Anodyne CC(C)=C/C=C/[C@@H](C)C/C=C/[C@@H](C)[C@@H]1C/C=C/[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H](C)[C@@H](O)C[C@@H](O)CCC(=O)O1 ZINC000255220110 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@H]6O)[C@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C ZINC000255220342 KH Annotated Anodyne CC/C=C/[C@H](OC(N)=O)[C@H](Cl)[C@H](O)CC(=O)[C@H](O)[C@H](O)[C@@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O ZINC000255220365 KH Annotated Reactive CC/C=C/[C@H](OC(N)=O)[C@H](Cl)[C@H](O)CC(=O)[C@H](O)[C@H](O)[C@@H](C)/C(Cl)=C\C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](C(=O)O)CC[C@H]1O ZINC000255220366 KH Annotated Reactive C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@]21[C@@H](C)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@H]21 ZINC000255220370 KH Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1)O[C@@H]5C ZINC000255220375 KH Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@H](C/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1)O[C@@H]5C ZINC000255220376 KH Annotated Anodyne CC1=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](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)O)C(=O)c2cc(C)c(O)cc2C1=O ZINC000255220422 KH Annotated Mild CC[C@@]12O[C@@H]1[C@@H]1CN(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)C1)C2=O ZINC000255220434 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[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 ZINC000255220484 KH Annotated Anodyne CC/C=C/[C@@H]1O[C@](O)([C@H](O)[C@H](O)[C@@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]2C[C@@H](C(=O)O)CC[C@@H]2O)C[C@H](O)[C@H]1Cl ZINC000255220531 KH Annotated Reactive C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)[C@H](O)[C@@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O ZINC000255220587 KH Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)[C@H](O)[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O ZINC000255220588 KH Annotated Anodyne COC(=O)[C@]1(C)[C@@H](OC(C)=O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@H](O)C=C2[C@H]3[C@](CO)(CC[C@@H](C)[C@@]3(C)O)CC[C@]21C ZINC000255220685 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@@H]2[C@H]2[C@H](OC)[C@@H]3OCO[C@@H]3[CH][C@H]2[C@H](OC(=O)/C(C)=C\C)[C@H](C)[C@@H]1C ZINC000255220701 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2[CH][C@@H](OC)[C@@H](OC)[C@H](OC)[C@@H]2[C@@H]2[C@@H]([CH][C@H]3OCO[C@H]3[C@@H]2OC)[C@H](OC(=O)/C(C)=C/C)[C@H](C)[C@@H]1C ZINC000255220702 KH Annotated Anodyne CO[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 ZINC000255220795 KH Annotated Anodyne CO[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 ZINC000255220796 KH Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@]4(O)C(=O)C[C@](C)(O[C@@H]5CC[C@@H](O[C@H]6CCC(=O)[C@@H](C)O6)[C@H](C)O5)C[C@]4(O)C=C3)O[C@@H]2C)CC[C@H]1O[C@H]1CCC(=O)[C@@H](C)O1 ZINC000255220887 KH Annotated Mild C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7CCC(=O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)CCC1=O ZINC000255220888 KH Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@H](OC(C)=O)[C@]2(C)O[C@H](OC(C)=O)[C@]13[C@@H](OC(C)=O)C[C@H]1[C@@H]([C@@H]23)C1(C)C ZINC000255220996 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@]3(C)O[C@H](O)[C@]4([C@H](OC(=O)/C(C)=C/C)C[C@H]5[C@@H]([C@@H]34)C5(C)C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@H]1C ZINC000255221118 KH Annotated Anodyne CC[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)CCC[C@H](O)C[C@H]1O ZINC000255221126 KH Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@]67O[C@@H](C)[C@@H]8CCC(=O)[C@]8(C)[C@@H](C[C@@H]65)O7)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255221223 KH Annotated Anodyne CO[C@H]1C[C@@H](O[C@H]2[C@@H](OC)C[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6=C7O[C@@H]8CO[C@]9(C)OC[C@@]7(CC[C@@H]65)[C@H]89)C4)[C@H](O)[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255221456 KH Annotated Anodyne CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 ZINC000255221655 KH Annotated Anodyne CCC(=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 ZINC000255221776 KH Annotated Mild C=C1[C@@H]2CC[C@@]3(O)[C@@]4(C)[C@H](C[C@H](OC(=O)C(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 ZINC000255221879 KH Annotated Mild CCCC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@H]3[C@@H]([C@H]1[C@](C)(OC(C)=O)C(=O)[C@@]1(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]1[C@H]2OC(=O)C(C)C)C3(C)C ZINC000255221973 KH Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)OC[C@@]3(O)C(=O)[C@@]45CC[C@H]6[C@@]7(CCC[C@@]6(C)C(=O)O7)[C@@]4(C)CC[C@]3(O)C5)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3=O ZINC000255221995 KH 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000255222009 KH 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)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000255222010 KH 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000255222011 KH Annotated Anodyne COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23 ZINC000255222091 KH Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](O)[C@](C)([C@H]4C[C@H](O)O[C@H]5C[C@@H](c6ccoc6)C(C)=C5[C@]14C)[C@@H]23 ZINC000255222327 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](O)[C@](C)([C@H]4C[C@H](O)O[C@H]5C[C@@H](c6ccoc6)C(C)=C5[C@]14C)[C@@H]23 ZINC000255222328 KH Annotated Anodyne C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H]2O[C@]23[C@@]2(C)C=C[C@@]13[C@@]1(C2)C(=O)O[C@@H]2C[C@@]34CO[C@@](C)(CCC3=CC[C@@H]21)O4 ZINC000255222399 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]2(CO2)C1 ZINC000255222433 KH 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)c4cccnc4)[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 ZINC000255222542 KH 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)c4cccnc4)[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 ZINC000255222543 KH Annotated Anodyne C/C=C1/CN2CC[C@@]34C5=CC(=O)C(c6cc7c(cc6OC)N(C)[C@H]6[C@@H]8C[C@@H]9[C@@H](C(=O)OC)[C@]76CCN8C[C@]96O[C@@H]6C)=CC5=N[C@@]23CC[C@@H]1[C@H]4C(=O)OC ZINC000255222904 KH Annotated Mild COC(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)[C@]4(C)CO)[C@]3(C)CC[C@]12C ZINC000255222964 KH Annotated Anodyne C[C@@H](C[C@H]1O[C@@H](c2ccc(CO)o2)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)[C@H]3CC[C@]12C)C(C)(C)O ZINC000255223313 KH Annotated Mild CC[C@]1(O)CN2C[C@H](C)[C@@H]1[C@@]1(C2)C([C@](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)=Nc2ccccc21 ZINC000255223364 KH Annotated Anodyne CC[C@H](C)[C@@H](OC(C)=O)C(=O)O[C@H]1[C@H](OC=O)[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)OC[C@@]3(C)OC(=O)C[C@H]32)[C@@H](C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C ZINC000255223370 KH Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C[C@@H]3CC(=O)[C@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/C=C/C=C/C(C)C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC)[C@H](OC)[C@H]1OC ZINC000255223373 KH Annotated Anodyne CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255223444 KH Annotated Mild C/C=C(\C)C(=O)OC[C@@]12[C@@H](O)C[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](OC[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(=O)/C(C)=C/C)[C@@H]2O ZINC000255224045 KH Annotated Anodyne CC(=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@]3(C)[C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H](/C(C)=C/CCC(C)(C)O)CC[C@]23C)C1(C)C ZINC000255224217 KH Annotated Anodyne CC(=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@]3(C)[C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H](/C(C)=C/CCC(C)(C)O)CC[C@]23C)C1(C)C ZINC000255224218 KH 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)O[C@H](O)[C@@]3(C)O[C@H]32)OC[C@@H](O)[C@@H]1O ZINC000255224262 KH Annotated Anodyne C/C=C/C(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000255225044 KH 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)O)[C@H](O)[C@@]3(C)C5=CC[C@@H]4C2(C)C)[C@@H]1O ZINC000255225076 KH Annotated Anodyne CC(=O)OCC1=C(C)C[C@@H]([C@](C)(O)[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 ZINC000255225088 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000255225323 KH Annotated Mild COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]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 ZINC000255225463 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255225573 KH 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]5O)CC[C@]45C[C@]35CC[C@@]21C)C(C)(C)O ZINC000255225574 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255225575 KH Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@@]2(C)C[C@]3(OC(=O)C(C)C)[C@@]1(O)C(=O)C1=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]1[C@]3(C)[C@H]2[C@@H](O)C(=O)OC ZINC000255225620 KH Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C ZINC000255225648 KH 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](C)[C@H](O)CC)n1)OC)[C@@H]2O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255225743 KH Annotated Anodyne CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](N(C)C)[C@H](C)O4)[C@@H](O)[C@@H](C)CCC/C=C/[C@@H]4C[C@H](C)[C@H](O)O[C@H]4C[C@H](O2)[C@H]3C)O1 ZINC000255225761 KH Annotated Anodyne CC(/C=C/C=C(\C)[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)/C(C)=C/C=C/[C@@H](C)[C@H](O)CC(=O)O)=C\c1coc(C)n1 ZINC000255225788 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)C(C)C)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C ZINC000255225981 KH Annotated Anodyne CC(C)[C@@]1(O)C[C@H]([C@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)O[C@@H]1O ZINC000255226401 KH Annotated Anodyne CC(C)[C@@]1(O)C[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)O[C@@H]1O ZINC000255226404 KH Annotated Anodyne CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(OC)C[C@H](O2)[C@H]1C ZINC000255226423 KH Annotated Anodyne CCC(=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 ZINC000255226561 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C ZINC000255226841 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=C[C@]4(O)O[C@@H](OC)[C@@H]([C@]4(C)[C@@H]23)[C@]1(C)[C@@]12O[C@@H]1C[C@@H](c1ccoc1)[C@]2(C)C=O ZINC000255226872 KH Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)/C1=C(/C)[C@@H]1CC(C)=C(C)C(=O)O1 ZINC000255227071 KH Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255227550 KH Annotated Anodyne CCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000255228301 KH Annotated Anodyne CO[C@H]1[C@H](OC)CO[C@@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H](C2)O3)[C@@H]1OC ZINC000255228366 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](OC)C[C@H](O[C@@H]5CC6=CCC7=C8O[C@@H]9CO[C@]%10(C)OC[C@@]8(CC[C@@H]7[C@@]6(C)C[C@H]5O)[C@H]9%10)O[C@@H]4C)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255228400 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@H]5[C@H](OCc5ccccc5)[C@@H](O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O ZINC000255228673 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@@H]12 ZINC000255228971 KH Annotated Anodyne CC/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]5O)C[C@@H]34)[C@@H]2CC(=O)O1 ZINC000255229050 KH Annotated Mild 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]1O)cc3C ZINC000255230107 KH Annotated Bother 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(C)C ZINC000255230144 KH Annotated Mild COC(=O)[C@@]12C(=O)C(C)=C(OC(C)=O)[C@]1(C)C(C)=C[C@H]1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23 ZINC000255230883 KH Annotated Mild C=C1C[C@H]2C/C=C/[C@@H](O)[C@@H](C)/C(C)=C\C(=O)O[C@H](C[C@@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@@](O)(C1)O2 ZINC000255231013 KH Annotated Mild C=C1C[C@@H]2CC=C[C@@H](O)[C@@H](C)C(C)=CC(=O)O[C@H](C[C@@H](C)[C@H](C)O)[C@H](C)CC=C[C@](C)(O)[C@](O)(C1)O2 ZINC000255231014 KH Annotated Mild C=C1C[C@@H]2C/C=C/[C@@H](O)[C@@H](C)/C(C)=C/C(=O)O[C@H](C[C@@H](C)[C@H](C)O)[C@H](C)C/C=C/[C@](C)(O)[C@](O)(C1)O2 ZINC000255231017 KH Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(COC(=O)/C=C/CCCCCCC)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000255231023 KH 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)O[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000255231142 KH Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)[C@H]([C@H](O)C[C@]3(C)[C@H]2CC[C@@H]2[C@H]([C@@](C)(O)CC/C=C(/C)CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]23C)C1(C)C ZINC000255231349 KH Annotated Anodyne CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1 ZINC000255231412 KH 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)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255231416 KH 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)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255231418 KH 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)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255231421 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)cc4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000255231423 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)cc4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000255231425 KH Annotated Mild C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H]2O[C@]23[C@@]2(C)C=C[C@@]13[C@@]1(C2)C(=O)O[C@H]2C[C@@]34CO[C@@](C)(C=CC3=CC[C@@H]21)O4 ZINC000255232065 KH Annotated Anodyne C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H]2O[C@]23[C@@]2(C)C=C[C@@]13[C@@]1(C2)C(=O)O[C@@H]2C[C@@]34CO[C@@](C)(C=CC3=CC[C@@H]21)O4 ZINC000255232066 KH Annotated Anodyne CO[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 ZINC000255233537 KH Annotated Anodyne CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255234327 KH Annotated Anodyne Cc1cc2c(c3oc([C@@]4(C)O[C@@H]4[C@H]4O[C@@H]4C)cc(=O)c13)[C@@H](c1ccc(C(=O)NCCC(=O)O)n1O)c1c(O)c([C@H]3C[C@](C)(N(C)C)[C@H](O)[C@@H](C)O3)cc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1C2=O ZINC000255234358 KH Annotated Anodyne CC1=C2C[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@H](C)[C@@]23C[C@@H]1[C@@]1(C3)C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)O[C@@H](O)[C@@]3(C)C[C@@H]21 ZINC000255234516 KH 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@]23C)[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 ZINC000255234539 KH Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@@H]2[C@@H](O)O[C@@]3(C=C[C@@H](c4ccoc4)[C@]3(C)C=O)[C@]12C ZINC000255234707 KH Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@@H]2[C@H](O)O[C@@]3(C=C[C@@H](c4ccoc4)[C@]3(C)C=O)[C@]12C ZINC000255234709 KH Annotated Mild 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](O)[C@@H](C)C[C@@H]24)[C@@H]3OC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000255234726 KH Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]4CC[C@@H](O[C@@H]5CC[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000255235195 KH Annotated Clean CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255235569 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[CH][C@H]3OCO[C@@H]3[C@H](OC)[C@H]2[C@@H]2[C@@H](OC)[C@@H](OC)[C@@H](OC)[CH][C@@H]12 ZINC000255235955 KH 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](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255236918 KH 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](O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255236920 KH Annotated Anodyne CCC(=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 ZINC000255237190 KH Annotated Mild CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](COC(=O)/C=C/c6ccccc6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255237326 KH Annotated Anodyne CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@H]5O[C@@H](COC(=O)/C=C/c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255237328 KH Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(C)C(=CC(=O)[C@H]2[C@H]2COC(=O)C2)C[C@]23C[C@@]4(C=C[C@@H](OC(C)=O)C(C)(C)[C@@H]4[C@@H](OC(C)=O)[C@H]2OC(=O)C(C)C)[C@@H]13 ZINC000255237332 KH Annotated Mild CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255237888 KH 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@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@@]2(O)[C@H](OC(C)(C)[C@H]2O)[C@H]6C)[C@@H]1O ZINC000255237971 KH Annotated Anodyne CC(C)[C@](O)(CO)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255239769 KH Annotated Anodyne CC(=O)S[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4C[C@](C)(O)[C@@H](C)C(=O)O4)[C@@H]3[C@@H]3O[C@@H]3[C@@]2(O)C1 ZINC000255239897 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@]2(OC(C)=O)[C@@H](OC(C)=O)C3=C4[C@@H](O)C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]32OC(C)=O ZINC000255240323 KH Annotated Anodyne in-vitro 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@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000255241368 KH Annotated Mild 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(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255242347 KH Annotated Mild CCCC[C@H](CCCCCCCCCCCCCCCOS(=O)(=O)O)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255242354 KH Annotated Anodyne C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[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)C(C)C ZINC000255242371 KH Annotated Mild CC(=O)O[C@@H]1C[C@H]2C[C@]3(C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@@H]13)C(=O)O[C@@]1(CCC2=O)C(=O)[C@]23CC(=O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@H]1C3 ZINC000255242381 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3C[C@@H]4CC[C@@]56O[C@@H](C)[C@@H]7C[C@H](O)C(=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 ZINC000255242824 KH Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(=CC(=O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C ZINC000255242830 KH Annotated Mild CCCCCC[C@@H]1CC[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C)OC1=O ZINC000255242900 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](C6=CC(=O)OC6)[C@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32 ZINC000255243189 KH 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@@]4(C)C(=O)OC)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255243419 KH 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@@]4(C)C(=O)OC)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255243424 KH 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@@]4(C)C(=O)OC)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255243425 KH 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@@]4(C)C(=O)OC)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 ZINC000255243430 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C ZINC000255243449 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C ZINC000255243450 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C ZINC000255243454 KH Annotated Anodyne CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2C[C@](O)(CCl)C[C@H](CC(=O)O)O2)O[C@@H]1C ZINC000255243994 KH Annotated Reactive CC(=O)O[C@H]1C[C@@](C)(O)C2=C([C@H]3OC(=O)[C@@H](C)[C@H]13)[C@]1(C)C[C@H]2C[C@]12C(=O)O[C@@H]1[C@H]3C(C)=CC(=O)C3=C(C)CC[C@H]12 ZINC000255244095 KH 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]23)OCO5)cc1C(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@H](c2cc3c(cc2C(=O)O)OCO3)[C@H]1O ZINC000255244759 KH Annotated Anodyne Cc1nc(C)c(C(=O)O[C@H]2C[C@H]3CCN(C)[C@H]3[C@H](c3cc4c(cc3C(=O)O)OCO4)[C@H]2O)cc1C(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]12)OCO4 ZINC000255244764 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1/C(COC(C)=O)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)[C@@H](OC(C)=O)/C(COC(C)=O)=C/[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C ZINC000255244772 KH Annotated Anodyne CC(C)(O)/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 ZINC000255245382 KH Annotated Mild CC(C)(O)/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 ZINC000255245386 KH Annotated Mild CC(C)(O)/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 ZINC000255245391 KH Annotated Mild C=C(C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C(=O)O[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000255246499 KH Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CCC5=C6O[C@@H]7CO[C@]8(C)OC[C@@]6(CC[C@@H]5[C@@]4(C)C[C@H]3O)[C@H]78)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000255246512 KH Annotated Anodyne C=C(C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1OC(=O)[C@H](C)CC ZINC000255246710 KH Annotated Mild C=C(C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC ZINC000255246711 KH Annotated Mild CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@H]2[C@@]1(C)CC[C@]24C[C@]25CC[C@@H](O[C@@H]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 ZINC000255247105 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255247108 KH Annotated Anodyne CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255247110 KH Annotated Anodyne CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255247112 KH Annotated Anodyne C=C(C)[C@@H](CC)CC[C@@H](C)[C@@]1(O)C[C@@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21CO ZINC000255247215 KH Annotated Mild CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255248085 KH Annotated Anodyne CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255248236 KH Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]2(C)[C@@H]13 ZINC000255248293 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H]([C@@H](C)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1(C)C ZINC000255248759 KH Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@H]6[C@H]5[C@@H](O)[C@H](O)[C@@]5(C)[C@@H]([C@H](C)OC(=O)CC(C)C)CC[C@@]65O)C4)C[C@H]3OC)C[C@H]2OC)[C@H]1O ZINC000255248762 KH 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](O)[C@@H](O)[C@]3(C)[C@@H]([C@@H](C)OC(=O)CC(C)C)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 ZINC000255248766 KH 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)c2ccccc2O)C1 ZINC000255249176 KH 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)c2ccccc2O)C1 ZINC000255249179 KH 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]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@@H](O)[C@H](O)C1(C)C ZINC000255249206 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@H](CC[C@H](C)CCO)C(C)=CC[C@@H]2C1(C)C ZINC000255249338 KH Annotated Anodyne CC1(C)CC[C@]23C(=O)O[C@@H]2C[C@]2(C)[C@](O)(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]42C)[C@@H]3C1 ZINC000255250274 KH Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C\CCCCC ZINC000255250777 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OC(=O)CO)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 ZINC000255251277 KH 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](OC(=O)c5ccoc5C)[C@H](CC(=O)O)[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 ZINC000255252352 KH Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000255253056 KH Annotated Anodyne CC1(C)CC2=C3C=C[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1)C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H]5O ZINC000255253995 KH Annotated Anodyne C=C(C)[C@]1(OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](O)[C@@H](C)C[C@H]24)[C@@H]3OC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000255254136 KH Annotated Mild CC(=O)O[C@H]1C(C)=C(C)C(=O)O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC[C@@]21C ZINC000255255501 KH Annotated Mild CC(=O)O[C@H]1C(C)=C(C)C(=O)O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000255255506 KH Annotated Mild CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)Cc5ccccc5)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000255255761 KH Annotated Anodyne COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000255256146 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@@H]([C@H]5CO[C@](O)(C(C)(C)O)[C@H](O)C5)[C@]4(C)CC[C@H]3[C@@]12C ZINC000255256233 KH Annotated Anodyne C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255256302 KH Annotated Mild in-vitro biogenic C=C1[C@H](OC(=O)C[C@H](c2ccccc2)N(C)C)C[C@@H](OC(C)=O)[C@]2(COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255256303 KH 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)/C=C\C(=O)[C@H]1O ZINC000255256554 KH 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@@]32C(=O)/C=C\C(=O)[C@@H]1O ZINC000255256555 KH 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)/C=C/C(=O)[C@H]1O ZINC000255256556 KH Annotated Mild CC1=C[C@H](C)CC=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)C=CC(=O)[C@@H]1O ZINC000255256557 KH Annotated Mild C/C(=C/[C@@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1)CO ZINC000255256833 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC=C4[C@]1(C)[C@@H]3O ZINC000255257452 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255257455 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC=C4[C@]1(C)[C@@H]3O ZINC000255257456 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@]1(C)CC[C@@]24C[C@@]25CC[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@H]5CC=C4[C@@]1(C)[C@@H]3O ZINC000255257457 KH 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@](OO)(C[C@@H]23)[C@H]2C[C@H]2[C@]4(C)[C@@H](O)[C@@]2(OC)OC(=O)C(C)=C12 ZINC000255257526 KH Annotated Reactive 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)CC=O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000255257536 KH 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)CC=O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255257538 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@@](C)(CCC=C(C)C)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255257775 KH Annotated Anodyne CC1(C)CC[C@@H]([C@]2(C)OC(=O)[C@]34CC=C5C(=CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)[C@]3(C)CC[C@]24O)O1 ZINC000255257862 KH 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@@H]14 ZINC000255257885 KH Annotated Anodyne C[C@@H]1O[C@H](O[C@]23C(=O)C[C@](C)(O)C[C@]2(O)C=Cc2c(O)c4c5c(c(-c6ccc(O)cc6)oc5c23)C=C([C@H]2C[C@@H](O[C@@H]3CC[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O3)[C@H](O)[C@@H](C)O2)C4=O)CC[C@H]1O ZINC000255258241 KH Annotated Mild C/C=C(/C)C(=O)O[C@]12C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13[C@@H](O)O[C@@](C)([C@H]2OC(C)=O)[C@@H]1[C@@H]1[C@H](C[C@H]3OC(=O)/C(C)=C/C)C1(C)C ZINC000255258521 KH Annotated Anodyne CC/C=C/[C@H]1CCC[C@H](O)[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[C@H]3[C@@H]2CC(=O)O1 ZINC000255258524 KH 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](O)[C@H](O)[C@H]4O)C[C@@]3(C)[C@H]12 ZINC000255258530 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]3[C@@](O)([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255258874 KH Annotated Anodyne CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@@H]6[C@H](C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@]2(C[C@H]6C)O[C@H](O)[C@@]3(C)O[C@H]32)[C@H](O)[C@H]1O ZINC000255258894 KH Annotated Anodyne CC1(C)OC(=O)[C@]23CC[C@H]1[C@]2(O)CC[C@]1(C)[C@@H]3CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@]21C ZINC000255259218 KH Annotated Anodyne CC1(C)OC(=O)[C@]23CC[C@H]1[C@]2(O)CC[C@]1(C)[C@@H]3CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3CC[C@]21C ZINC000255259220 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@@H]1OC(C)=O ZINC000255259346 KH Annotated Anodyne CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@](O)(CC(=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 ZINC000255259495 KH Annotated Anodyne CC[C@@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@](O)(CC(=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 ZINC000255259496 KH Annotated Anodyne C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@H]2O[C@]2(C)[C@H](O)[C@@H]1OC(=O)/C(C)=C\C ZINC000255259600 KH 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](O)[C@](C)([C@H]23)[C@@H]2CCO[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C ZINC000255259608 KH 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]2CCO[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C ZINC000255259609 KH Annotated Anodyne CC1(C)CC[C@]23C(=O)O[C@@]4(CC[C@@H]5[C@@]6(C)C[C@@H]7OC[C@@](CO)([C@H]7O)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 ZINC000255259612 KH Annotated Anodyne C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000255259686 KH Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)/C(C)=C/C)O4)[C@@]2(C)CO ZINC000255259790 KH Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[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)[C@@H]1OC ZINC000255259807 KH Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C)[C@H](C(=O)[C@H](OC(C)=O)[C@@]34C[C@@H](C[C@H](O)[C@@H]23)[C@@](O)(CC[C@H]2C(=O)[C@]35C[C@H]2C[C@H](O)[C@H]3[C@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2[C@@H](OC(C)=O)[C@@H]5O)C4=O)C1(C)C ZINC000255259835 KH Annotated Anodyne C=C1CC[C@@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]3O)[C@H]12 ZINC000255259849 KH Annotated Mild CO[C@@H](CC(=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 ZINC000255259935 KH 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(=O)CC(=O)O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255259942 KH Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9ccccc9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255260120 KH Annotated Anodyne C[C@@H]1C[C@]2(OC[C@](C)(O)[C@H]2O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]3(C)[C@H]21 ZINC000255260317 KH Annotated Anodyne CO[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](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000255260350 KH Annotated Anodyne CC(=O)O[C@@H](C[C@@H](C)C(C)(C)OC(C)=O)[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000255260358 KH Annotated Anodyne CC(C)C(=O)O[C@@H](c1ccoc1)[C@@]1(C)[C@H]2/C(=C(/O)C(C)C)C(=O)O[C@@H]3[C@@]4(O)[C@@H](O)[C@]5(C)C[C@]46O[C@]4(C)O[C@]23[C@](O4)([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)[C@@]61COC(=O)C[C@H]15 ZINC000255260363 KH 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 ZINC000255260384 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)C[C@@]23C)C[C@]2(O)CC[C@H](OC(C)=O)C(C)(C)[C@H]12 ZINC000255260458 KH Annotated Anodyne CC1=C[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)CC2=C(CC1)O[C@@]1(CC2)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)CCC1=O ZINC000255260547 KH Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](C)O[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@@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)O[C@@H]2C)[C@H]1O ZINC000255260550 KH Annotated Mild CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]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 ZINC000255260551 KH Annotated Mild C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C1=C(C)C(=O)O[C@@]13C1=C4[C@](O)(C[C@H]32)[C@H]2C[C@H]2[C@]4(C)CC(=O)/C1=C(/C)C(=O)OC ZINC000255260621 KH Annotated Mild CO[C@H]1C[C@@H](C[C@H]2O[C@@](O)([C@@H](O)C(=O)O)[C@H](C)[C@@H](OC)[C@]2(C)OC)O[C@]2(O[C@](C)([C@H]3CC[C@@H]([C@H]4CC[C@@H]([C@H]5O[C@@](C)(O)[C@H](C)[C@@H](O[C@@H]6CC[C@@H](OC)[C@H](C)O6)[C@@H]5C)O4)O3)[C@@H](OC)[C@@H]2C)[C@@H]1C ZINC000255260710 KH Annotated Anodyne CO[C@H]1CC[C@H](O[C@H]2[C@H](C)[C@@H]([C@H]3CC[C@H]([C@@H]4CC[C@H]([C@@]5(C)O[C@]6(O[C@H](C[C@@H]7O[C@](O)([C@@H](O)C(=O)O)[C@@H](C)[C@H](OC)[C@@]7(C)OC)C[C@@H](OC)[C@H]6C)[C@H](C)[C@H]5OC)O4)O3)O[C@](C)(O)[C@@H]2C)O[C@@H]1C ZINC000255260711 KH Annotated Anodyne C#C[C@@H](O)/C=C/[C@H](O)CCC[C@@H](O)CC#C[C@H](O)C#C[C@@H](O)CCC[C@@H](O)/C=C/CCCC(=O)/C=C/CCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC(=O)O ZINC000255260800 KH Annotated Mild C=C1CO[C@@H]2C3=CC[C@H]4[C@](C)(CO[C@@H]5O[C@@]6(O)[C@H](O)[C@H]7C(C)(C)CC[C@@H](O)[C@]75[C@H]5CC[C@@H]7C(=C)[C@H](O)[C@@]56[C@H]7O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@H]12 ZINC000255260815 KH Annotated Mild C=C1CO[C@H]2C3=CC[C@H]4[C@@](C)(CC[C@@H](O)[C@]4(C)CO[C@H]4O[C@]5(O)[C@@H](O)[C@@H]6C(C)(C)CC[C@H](O)[C@]46[C@@H]4CC[C@H]6C(=C)[C@@H](O)[C@]45[C@@H]6O)[C@@H]3CC[C@@H]12 ZINC000255260816 KH Annotated Mild COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23/C=C(\C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)cc1 ZINC000255260869 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(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)C4=O ZINC000255260877 KH Annotated Mild C[C@H]1[C@@H](O)[C@@]2(OC[C@]34C(=O)C=C5[C@@]6(C)Cc7nc8c(nc7C[C@@H]6CC[C@@]5(O)[C@@]35O[C@H]5C[C@@H]4[C@H]2C)C[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]32)C8)OC1(C)C ZINC000255260987 KH Annotated Mild CC1=CC[C@@H]2C(C)(C)[C@H](OC(=O)C(C)C)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@]2(C)[C@@H]1CC[C@H](C)CCO ZINC000255261127 KH Annotated Anodyne COC(=O)[C@@]12C(=O)C(C)=C(OC)[C@]1(C)C(C)=C[C@H]1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23 ZINC000255261222 KH Annotated Mild CC(C)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255261245 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]23C(=O)O[C@@](C)(CCC=C(C)C)[C@@H]13 ZINC000255261370 KH 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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000255261464 KH Annotated Anodyne 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](OS(=O)(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255261615 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)C(=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 ZINC000255261677 KH Annotated Mild CC(=O)[C@@H](C)CC[C@@]1(C(=O)O)C=C2[C@H](O)C[C@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255261722 KH Annotated Anodyne 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@@]21CCC(=O)[C@H]2C[C@@H](OC(C)=O)[C@H]3[C@](CC(=O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@@]43C)(C2)C(=O)O1 ZINC000255261820 KH Annotated Anodyne CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24)[C@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN1[C@@H]24 ZINC000255261939 KH Annotated Anodyne CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24)[C@H]1[C@@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN1[C@@H]24 ZINC000255261940 KH Annotated Anodyne C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]24C)[C@@H]3[C@H]1C ZINC000255262022 KH Annotated Mild CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000255262113 KH 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[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000255262114 KH 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[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000255262115 KH 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[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000255262116 KH Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CC(C)C)C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255262140 KH Annotated Reactive C[C@@H]1C[C@]2(OC[C@](C)(O)[C@H]2O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]3(C)[C@H]21 ZINC000255262187 KH Annotated Anodyne C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](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 ZINC000255262223 KH Annotated Mild C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](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 ZINC000255262224 KH Annotated Mild C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](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 ZINC000255262225 KH 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/CC/C=C/[C@@H]2O[C@H]2C[C@@H](C)C1 ZINC000255262366 KH Annotated Mild C[C@@]1(CO)CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]34C)[C@@H]2[C@@H]1O ZINC000255262414 KH Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255262500 KH Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)CC[C@]21C ZINC000255262501 KH 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](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 ZINC000255262525 KH Annotated Anodyne CCc1[nH]cc(C)c1C(=O)O[C@H](C)[C@H]1CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4 ZINC000255262538 KH Annotated Anodyne CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](OC(C)=O)[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 ZINC000255262547 KH Annotated Anodyne CC(=O)O[C@@H]1C=C2CC=CC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)[C@H]3C[C@]4(C)C[C@H]3OC(=O)[C@]4(C)O)[C@H]12 ZINC000255262627 KH Annotated Mild CC(=O)O[C@@H]1C=C2CC=CC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)[C@@H]3C[C@]4(C)C[C@H]3OC(=O)[C@]4(C)O)[C@H]12 ZINC000255262628 KH Annotated Mild CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)C2=CC[C@@H](C3=C[C@@H](O)OC3=O)[C@@]21C ZINC000255262721 KH Annotated Mild CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](OC(C)=O)[C@H]3O[C@]132 ZINC000255262775 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CC(=O)NC6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000255262867 KH 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@@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)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255263202 KH 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](C)O1 ZINC000255263205 KH Annotated Anodyne CC(=O)OC[C@]12[C@H]3C[C@H]4C[C@]1(CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c5ccc(=O)oc5)CC[C@]12O)O[C@](C)(O4)O3 ZINC000255263229 KH Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@H]1[C@H]3C=C(C)[C@@]21C[C@@]31C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@H]21 ZINC000255263232 KH Annotated Mild C[C@H]1CCCC2=NCC[C@@H](C)[C@]23CCC2=C[C@@H]3CC/C=C/[C@H](OC(=O)C[C@@H](O)C[C@@H](O)C2)[C@@H](O)[C@H](C)C[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](C)C[C@H](O)CC1 ZINC000255263258 KH Annotated Anodyne C[C@@H]([C@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[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 ZINC000255263421 KH Annotated Anodyne CC(=O)[C@]1(C)CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000255263430 KH Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)[C@H](C)CC)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255263573 KH Annotated Mild C/C=C(C)/C=C(\C)C[C@H](C)[C@H](O)[C@@H]1OC(=O)/C(C)=C/c2csc(n2)[C@@H](CO)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@H]1O ZINC000255263589 KH Annotated Anodyne CCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)/C=C/[C@@H](C)C(=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@@]21OC(=O)c1ccccc1 ZINC000255263644 KH Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=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 ZINC000255263647 KH 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@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255263670 KH 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](O)[C@H]5OC)O4)O3)O2)[C@@H]1OC ZINC000255263955 KH Annotated Anodyne Cc1cc2c(c3oc([C@]4(C)O[C@H]4[C@@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(O)c([C@@H]3C[C@](C)(N(C)C)[C@H](O)[C@H](C)O3)cc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1C2=O ZINC000255264031 KH Annotated Clean Cc1cc2c(c3oc([C@]4(C)O[C@H]4[C@@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(O)c([C@H]3C[C@@](C)(N(C)C)[C@H](O)[C@@H](C)O3)cc([C@H]3C[C@H](N(C)C)[C@H](O)[C@@H](C)O3)c1C2=O ZINC000255264032 KH Annotated Clean C=C1[C@H](OC(C)=O)[C@]23C[C@H]4[C@@H]5[C@](C)(C=O)[C@@H](OC(C)=O)[C@H](OC(=O)c6ccccc6)[C@@H](OC(C)=O)[C@]56[C@@H]([C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1[C@@H](OC(C)=O)[C@H]36)N4C ZINC000255264106 KH Annotated Mild C=C1[C@@H]([C@@]2(C)[C@H]3CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)O3)[C@H](OC=O)[C@@H](OC(=O)[C@H](OC(C)=O)[C@@H](C)CC)[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255264134 KH Annotated Mild CC1=C2NC(=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](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O ZINC000255264271 KH Annotated Mild C[C@H]1[C@H]2C[C@@H]3O[C@@]34[C@@H]3CC[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@@]3(O)CC(=O)[C@]24CO[C@]12OC(C)(C)C[C@H]2O)C[C@@H]1CC[C@H]2C3=C[C@@H]4O[C@]5(O[C@](C)(CO)C[C@H]5O)[C@@H](C)[C@]4(O)[C@@]3(C)[C@H](O)C[C@@H]2[C@@]1(C)C7 ZINC000255264335 KH 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]3[C@@]45O[C@@H]4C[C@@H]4[C@@H](C)[C@@]6(OC[C@@]45C(=O)C[C@]3(O)[C@@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@](C)(CO)C[C@H]2O ZINC000255264336 KH 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[C@@H]2OC(=O)C[C@@H]2[C@]3(C(=O)/C=C/c2ccccc2)[C@H]1O ZINC000255264342 KH 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[C@@H]2OC(=O)C[C@@H]2[C@]3(C(=O)/C=C\c2ccccc2)[C@H]1O ZINC000255264343 KH Annotated Mild C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]2(C)[C@@H]13 ZINC000255264347 KH Annotated Anodyne COC(=O)[C@@H]1[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O)OCO2 ZINC000255264371 KH Annotated Mild CC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@H]1[C@@H](OC(=O)c1cccnc1)[C@@]13CO[C@](C)([C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C3=O)[C@H]2OC(=O)c1cccnc1 ZINC000255264390 KH Annotated Anodyne CCCC[C@@H]1C(=O)O[C@@H]([C@H](C)[C@H](O)CCCNC(=N)N)[C@@H](C)/C=C(\C)CCCC[C@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)[C@@H](O)/C=C(\C)[C@@H](O)CCC[C@@H](O)CCC[C@H](O)CC[C@@H](C)[C@H]1O ZINC000255264516 KH Annotated Anodyne CCCC[C@@H]1C(=O)O[C@@H]([C@H](C)[C@H](O)CCCNC(=N)N)[C@@H](C)C=C(C)CCCC[C@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)[C@@H](O)C=C(C)[C@@H](O)CCC[C@@H](O)CCC[C@H](O)CC[C@@H](C)[C@H]1O ZINC000255264517 KH Annotated Anodyne CCCC[C@@H]1C(=O)O[C@@H]([C@H](C)[C@H](O)CCCNC(=N)N)[C@H](C)/C=C(\C)CCCC[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)[C@H](O)/C=C(\C)[C@H](O)CCC[C@H](O)CCC[C@H](O)CC[C@@H](C)[C@H]1O ZINC000255264518 KH Annotated Anodyne CCN1C[C@]2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(=O)c7ccc(OC)cc7)([C@H]5[C@H]6OC(=O)c5ccc(OC)cc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000255264559 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000255264743 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@](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 ZINC000255265084 KH Annotated Anodyne CC(=O)O[C@@H]1[C@H](C)C(=O)[C@@]23C[C@H](C)[C@H](OC(C)=O)[C@]2(/C=C(\C)[C@@H](OC(C)=O)[C@H](OC(=O)Cc2ccccc2)[C@H]2[C@@H]1C2(C)C)O3 ZINC000255265148 KH Annotated Anodyne COC(=O)[C@]1(O)C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@]47O)[C@@H]56)CN2CCc4c(n1c1ccccc41)[C@@H]23 ZINC000255265313 KH Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]2(C)[C@@H]13 ZINC000255265531 KH Annotated Anodyne CO[C@@H]1/C=C(\C)C[C@H](/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)[C@@H](C)[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@H]4NC(=O)O[C@@]4(C)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255265542 KH Annotated Reactive C=C1C[C@H]2O[C@@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(=O)CCC)[C@H]42)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)C[C@@H]1OC(C)=O ZINC000255266220 KH 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)/C=C/[C@H](O)[C@@H]1O ZINC000255268039 KH Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255268843 KH Annotated Mild COC(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(CO)CC[C@]12C ZINC000255269366 KH 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]1O)[nH]3 ZINC000255269496 KH Annotated Bother C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(C)=C4C[C@@H]12 ZINC000255269631 KH Annotated Mild CC(=C\C=O)/C(C)=C/CC[C@H]1O[C@H]2C[C@H]3O[C@@](C)(C[C@H]4C[C@@H](O)[C@H]5O[C@H]6C[C@H](O)[C@H](C)O[C@]6(C)CC[C@@H]5O4)[C@H](O)CC[C@]3(C)O[C@@H]2[C@H](O)[C@H]1C ZINC000255269880 KH Annotated Reactive COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3[C@@H]3O[C@@H]3[C@]35OC(=O)[C@@]6(CCC(C)(C)C[C@H]63)CC[C@]54C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255270258 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC)C2(C)C ZINC000255270290 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC)C2(C)C ZINC000255270292 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC)C2(C)C ZINC000255270294 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000255270297 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000255270300 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255270586 KH Annotated Anodyne COC(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 ZINC000255270604 KH Annotated Anodyne COC(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 ZINC000255270605 KH Annotated Anodyne COC(=O)[C@@]1(C)[C@H]2C(=O)[C@@H](O)[C@@H]3[C@H](C)/C(=C\C(=O)NCCO)CC[C@H]3[C@]2(C)CC[C@H]1OC(=O)/C=C1\CC[C@@H]2[C@H]([C@H](O)C(=O)[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC)[C@@H]1C ZINC000255270819 KH Annotated Anodyne COC(=O)[C@@]1(C)[C@H]2C(=O)[C@@H](O)[C@@H]3[C@H](C)/C(=C/C(=O)NCCO)CC[C@H]3[C@]2(C)CC[C@H]1OC(=O)/C=C1\CC[C@@H]2[C@H]([C@H](O)C(=O)[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC)[C@@H]1C ZINC000255270821 KH Annotated Anodyne COC(=O)[C@@]1(C)[C@H]2C(=O)[C@@H](O)[C@@H]3[C@H](C)/C(=C/C(=O)NCCO)CC[C@H]3[C@]2(C)CC[C@H]1OC(=O)/C=C1/CC[C@@H]2[C@H]([C@H](O)C(=O)[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC)[C@@H]1C ZINC000255270823 KH Annotated Anodyne COC(=O)[C@@]1(C)[C@H]2C(=O)[C@@H](O)[C@@H]3[C@H](C)/C(=C\C(=O)NCCO)CC[C@H]3[C@]2(C)CC[C@H]1OC(=O)/C=C1/CC[C@@H]2[C@H]([C@H](O)C(=O)[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC)[C@@H]1C ZINC000255270826 KH Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000255270907 KH Annotated Anodyne CC[C@H](C)C(=O)O[C@@]12C[C@]3(C)[C@H](OC(=O)C(C)C)[C@]1(O)C(=O)C1=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]1[C@]2(C)[C@H]3[C@@H](O)C(=O)OC ZINC000255270933 KH Annotated Mild C[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3[C@@](O)(CC=C4C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@]2(O)C(=O)COC(=O)c1ccccc1 ZINC000255271083 KH Annotated Anodyne CC[C@@]12CC[C@@H]3N(C)c4ccc([C@@H]5[C@H]6O[C@H]6[C@@]6(CC)CC(C(=O)OC)=C7Nc8c(cc(O)c(OC)c8OC)[C@@]78CCN5[C@@H]68)cc4[C@@]34CCN(C[C@H](O)[C@H]1O)[C@@H]24 ZINC000255271158 KH Annotated Clean C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@]3(O)OC[C@@](C)(O3)[C@@H]2CC(=O)OC)[C@@H](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 ZINC000255271160 KH Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)[C@@H]3OC3(C)C)[C@@]12C ZINC000255271172 KH 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)CC(=O)[C@H]([C@H](C)CC(=O)[C@H]3OC3(C)C)[C@@]12C ZINC000255271173 KH 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)CC(=O)[C@H]([C@H](C)CC(=O)[C@@H]3OC3(C)C)[C@@]12C ZINC000255271174 KH 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)CC(=O)[C@H]([C@@H](C)CC(=O)[C@@H]3OC3(C)C)[C@@]12C ZINC000255271175 KH 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](O)NC1=O ZINC000255271211 KH Annotated Mild CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@@]23CO[C@@]2(C(C)(C)O)CC[C@](C)(O2)[C@@H]13 ZINC000255271255 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]23CO[C@@]2(C(C)(C)O)CC[C@](C)(O2)[C@@H]13 ZINC000255271256 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@](C)(C(=O)OC)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@@H](c3ccoc3)[C@@]21C ZINC000255271276 KH Annotated Anodyne CC1(C)CC[C@]23C(=O)O[C@@H]2C[C@]2(C)[C@](O)(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]42C)[C@@H]3C1 ZINC000255271283 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@@H]4O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23 ZINC000255271327 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255271357 KH Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255271358 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]54)[C@@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255271359 KH Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@@]6(C)OC=C(CC[C@@H]43)[C@@H]56)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 ZINC000255271360 KH Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255271361 KH Annotated Anodyne C[C@@H]1C2=C(CC[C@H]1C)CC[C@]1(C)C2=CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000255271535 KH Annotated Anodyne C/C1=C\C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](CO)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(O)=C(NC(=O)/C=C\C=C\C=C/[C@H](C)[C@@H](O)CC1=O)C3=O ZINC000255271675 KH Annotated Mild CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C=O)CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@H]12 ZINC000255271680 KH Annotated Mild C/C1=C\[C@H](C)C/C=C/[C@@]2(C(=O)/C=C/C(=O)[C@H]1O)[C@@H]1O[C@]1(C)[C@H](C)[C@H]1[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]12 ZINC000255271715 KH 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]4[C@@H](C)O[C@@H](O[C@@H]5CC[C@@]6(C)C(=CC[C@@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@@H](C(C)=O)CC[C@]67O)C5)C[C@H]4OC)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255271792 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255271793 KH Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](C[C@@H]3C(=O)O[C@@H]4/C=C(/C)[C@H](O)CC/C(C)=C/[C@H](O)[C@@H]34)CC/C(C)=C/[C@@H](O)[C@@H]12 ZINC000255271904 KH Annotated Mild C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255271974 KH Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255271975 KH 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](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255272015 KH Annotated Anodyne C[C@H](C1=NC[C@H](C)CC1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255272023 KH 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)O[C@H](O)[C@@]3(C)O[C@H]32)[C@@H]1O ZINC000255272053 KH Annotated Anodyne CCC1=C[C@@]2(O)C[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=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24 ZINC000255272070 KH Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1C[C@H](C)[C@@H](C)C(=O)O1 ZINC000255272205 KH Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@@H](C(C)=O)[C@@]6(C)[C@H](OC(C)=O)[C@@H](OC(=O)Cc4ccc(O)cc4)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O ZINC000255272217 KH Annotated Anodyne C[C@@H]1[C@H](O)[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255272326 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@]5(C)C[C@@H](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 ZINC000255272347 KH Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@@H](O)OC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23 ZINC000255272389 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)CC(C)(C)O)[C@@]12C ZINC000255272460 KH Annotated Anodyne CC1(C)C[C@H]2[C@@]3(CC[C@@H]4[C@@]2(CC[C@H]2[C@@]4(C)CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@@]42C)OC3=O)[C@H](O)C1 ZINC000255272758 KH Annotated Anodyne CC1(C)C[C@H]2[C@@]3(CC[C@H]4[C@@]5(C)CC[C@@H]6[C@@](C)(C[C@H](O)[C@H](O)[C@@]6(C)C(=O)O)[C@H]5CC[C@@]42OC3=O)[C@H](O)C1 ZINC000255272759 KH Annotated Anodyne CC(=O)OC[C@]1(C)O[C@]2(C[C@@H]1C)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@@]2(C)O ZINC000255272884 KH Annotated Anodyne CC(=O)OC[C@@]1(C)O[C@]2(C[C@@H]1C)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@@]2(C)O ZINC000255272885 KH 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(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255272909 KH Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]3CC[C@@H](O[C@@H]4CC[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255272949 KH Annotated Clean CCO[C@@H]1O[C@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)[C@@H](O)CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C ZINC000255272957 KH Annotated Anodyne COC1=C(C)[C@@]2(C)C[C@@H](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 ZINC000255272967 KH Annotated Mild 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(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)C(C)C ZINC000255273135 KH Annotated Mild CN1CC[C@]23c4ccccc4N[C@H]1[C@@]21CCN2CN4c5ccccc5[C@@]56CCN(C)[C@@]45N(c4c1cccc46)[C@@H]23 ZINC000255273162 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@@H](OC(C)=O)C3=C4[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]32OC(C)=O ZINC000255273266 KH Annotated Anodyne CC(C)(O)[C@H]1O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@]23C)C[C@@H]1O ZINC000255273321 KH Annotated Anodyne CC[C@]12CN3CC[C@@]45C(=Nc6ccccc64)[C@@](C(=O)OC)(c4cc6c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]7(CC)C=CCN8CC[C@]64[C@@H]87)C[C@@H]([C@H]35)[C@H]1O2 ZINC000255273372 KH Annotated Anodyne CCC(=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](N(C)C)[C@H]2O)[C@@H]1OC ZINC000255273381 KH Annotated Mild CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@@H](C(=O)O)[C@H](CCC(=O)c4ccoc4C)[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 ZINC000255273393 KH Annotated Anodyne CC1=CC(=O)[C@H]2[C@H](CO)C(=O)[C@H]3[C@@](C)(C[C@@]45OC(=O)C[C@]3(C)[C@]4(C)CC[C@]34C[C@@H](C)C[C@H](CN35)O4)[C@@H]2C1 ZINC000255273472 KH Annotated Mild CC1=CC(=O)[C@H]2[C@@H](CO)C(=O)[C@H]3[C@@](C)(C[C@@]45OC(=O)C[C@]3(C)[C@]4(C)CC[C@]34C[C@@H](C)C[C@H](CN35)O4)[C@@H]2C1 ZINC000255273473 KH 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@H](O)[C@@H](C)C(=O)O)CO ZINC000255273500 KH Annotated Anodyne C=C1[C@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)[C@H](OC(=O)C[C@@H](C)CC)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000255273778 KH Annotated Mild CO[C@@H](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 ZINC000255273805 KH Annotated Mild CO[C@H](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 ZINC000255273808 KH Annotated Mild CO[C@@H]1O[C@@]2(C[C@@H](C)[C@H]3[C@@H](C[C@]4(C)C5=CC[C@@H]6C(C)(C)[C@@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]67C[C@@]57C[C@H](OC(C)=O)[C@@]34C)O2)[C@@H]2O[C@]12C ZINC000255273842 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O[C@H]2C[C@]3(C)[C@H]4[C@H](O)C=C5[C@@H](CC[C@@H](O[C@H]6OC[C@H](O)[C@@H](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)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000255274013 KH Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(CO)CC[C@]5(CO)CC[C@H]4[C@]3(C)CC[C@@H]12 ZINC000255274087 KH Annotated Anodyne C=C1[C@@H]2CCC[C@]2(C)C(=O)[C@@H](/C=C(\C)[C@H](O)CC=C(C)C)[C@@]1(O)C/C=C(\C)[C@H](CC=C(C)C)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 ZINC000255274090 KH Annotated Mild C=C1[C@@H]2CCC[C@]2(C)C(=O)[C@H](/C=C(\C)[C@H](O)CC=C(C)C)[C@@]1(O)C/C=C(\C)[C@H](CC=C(C)C)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 ZINC000255274091 KH Annotated Mild CC(C)CC[C@H]1O[C@@H](c2ccc(CO)o2)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)[C@H]3[C@H](O)C[C@]12C ZINC000255274130 KH Annotated Mild CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H](Cl)C[C@@H]2[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](O)(CO)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000255274157 KH Annotated Reactive CC/C=C\C/C=C\C[C@@H](O)[C@H](/C=C/[C@H](C/C=C\CCCC(=O)OC)OC[C@H]1O[C@@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H](C/C=C\CCC)[C@@H](O)/C=C/[C@H](O)CCCCC(=O)OC ZINC000255274185 KH 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]1[C@H](O)[C@@H]3O ZINC000255274329 KH Annotated Anodyne C[C@@H](C/C=C/[C@H](C)[C@H]1CC[C@H]2[C@]3(O)[C@H](O)C[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O ZINC000255274513 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2/C=C(\C)[C@H](OC(C)=O)[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(OC(C)=O)C[C@H]1C ZINC000255274554 KH Annotated Anodyne CC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]2(C)[C@@H](O)C1 ZINC000255274833 KH Annotated Anodyne CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]23C)C(=O)O1 ZINC000255274913 KH Annotated Anodyne 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)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255276109 KH Annotated Anodyne 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)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255276112 KH Annotated Anodyne 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)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@@]23O[C@@H]13 ZINC000255276115 KH 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@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255276160 KH 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@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255276164 KH Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C)OS(=O)(=O)O ZINC000255277175 KH Annotated Anodyne C=C(C)[C@]12C[C@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(CCCCCCC[C@@H](C)[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 ZINC000255277213 KH Annotated Mild C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(CCCCCCC[C@H](C)[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 ZINC000255277214 KH Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C ZINC000255277445 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]2CC=C3[C@]4(CC[C@]5(C)[C@@H]6[C@H](C[C@@]35C)O[C@]3(C[C@H]6C)OC[C@@]5(C)O[C@@H]35)C[C@@]214 ZINC000255277593 KH Annotated Anodyne CCCC(=O)N/C=C\C=C\C[C@@H]1OC(=O)/C=C(\C)[C@@](C)(O)[C@H](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 ZINC000255277775 KH Annotated Anodyne CCCC(=O)N/C=C\C=C\C[C@H]1OC(=O)/C=C(\C)[C@@](C)(O)[C@H](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 ZINC000255277776 KH Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000255278032 KH Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000255278033 KH Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000255278034 KH Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000255278035 KH Annotated Anodyne C#C[C@@H](O)/C=C/[C@H](O)C/C=C\C[C@H](O)C#C[C@@H](O)C#C[C@@H](O)CCC/C=C\CCC[C@@H](O)C(=O)CCCCCCCCCCC[C@@H](O)C[C@H](O)C#CC(=O)O ZINC000255278067 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000255278165 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@](C)(O)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C ZINC000255278166 KH 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@H](O)C1=O ZINC000255278208 KH Annotated Mild C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@]2(C)O[C@]3(O)[C@](C)(O)C(N)=C(C(=O)[C@H]4[C@H](/C=C/C)[C@@]5(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]4[C@@](C)(O)C5=O)C(=O)[C@]3(C)[C@H]12 ZINC000255278340 KH Annotated Mild C/C=C\[C@H]1[C@H](C(=O)C2=C(N)[C@@](C)(O)[C@@]3(O)O[C@@]4(C)C(O)=C(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@H]4[C@@]3(C)C2=O)[C@@H]2/C(=C(O)\C=C\C=C\C)C(=O)[C@@]1(C)C(=O)[C@]2(C)O ZINC000255278346 KH Annotated Mild C/C=C\C=C\C(O)=C1\C(=O)C(C)=C(O)[C@]2(C)O[C@]3(O)[C@](C)(O)C(N)=C(C(=O)[C@H]4[C@H](/C=C\C)[C@@]5(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]4[C@@](C)(O)C5=O)C(=O)[C@]3(C)[C@H]12 ZINC000255278349 KH Annotated Mild C/C=C\C=C\C(O)=C1\C(=O)C(C)=C(O)[C@]2(C)O[C@]3(O)[C@](C)(O)C(N)=C(C(=O)[C@H]4[C@H](/C=C/C)[C@@]5(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]4[C@@](C)(O)C5=O)C(=O)[C@]3(C)[C@H]12 ZINC000255278351 KH Annotated Mild O=C1C=C2C[C@@H](C3=C4C([C@@H]5CC6=C([C@@H]7CC8=CC(=O)O[C@]89C[C@H]7N7CCC[C@H]79)C(=O)O[C@]67C[C@H]5N5CCC[C@H]57)=C[C@H]5C[C@]4(OC3=O)[C@@H]3CCCN35)[C@H]3C[C@]2(O1)[C@@H]1CCCN13 ZINC000255278437 KH Annotated Anodyne C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000255278456 KH Annotated Anodyne C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000255278457 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000255278459 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000255278462 KH Annotated Anodyne C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000255278463 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]32C)O[C@@]12CC[C@@H](C)CO2 ZINC000255278464 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000255278468 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000255278470 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000255278473 KH Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000255278476 KH Annotated Anodyne C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000255278479 KH 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](O)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 ZINC000255278618 KH 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](O)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 ZINC000255278622 KH Annotated Anodyne 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)CCO)C(C)=CC[C@@H]2C1(C)C ZINC000255278936 KH Annotated Mild 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](C)O1 ZINC000255278973 KH Annotated Anodyne C=C1[C@@H](O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@](C)(OC(=O)C(C)C)C[C@]2(OC(C)=O)[C@@H](O)[C@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255279053 KH Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000255279165 KH Annotated Anodyne CC[C@]1(O)C=C2C[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=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24 ZINC000255280174 KH 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(=O)/C=C/c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255280285 KH 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(=O)/C=C\c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255280286 KH Annotated Anodyne C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1[C@@H](OC(C)=O)[C@@H]73 ZINC000255280330 KH Annotated Mild C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(=O)/C=C\c2ccccc2)[C@H]1[C@@H](OC(C)=O)[C@@H]73 ZINC000255280331 KH Annotated Mild COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](OC(C)=O)[C@@H](C(=O)Oc3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000255280479 KH Annotated Anodyne CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCC[C@H](O)[C@H](C)[C@H](OC)[C@@H]2[CH]O[C@@H](N2)[C@H]2[CH]O[C@H](N2)[C@@H]2[CH]O[C@H](/C=C/CC[C@H]1C)N2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O ZINC000255280578 KH 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=C(\C)[C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@]21CO1 ZINC000255280868 KH Annotated Mild COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](OC[C@@H](O)[C@H](O)[C@@H](O)C=O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255280929 KH Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](CC)[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@@H](C)O2)[C@H]1OC ZINC000255280979 KH Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](CC)[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)[C@H]1OC ZINC000255280980 KH Annotated Mild CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]3(C)CC[C@@H]([C@@](C)(O)CO)O3)CC[C@]21C ZINC000255281333 KH Annotated Anodyne C[C@]12C[C@H](OC(=O)c3ccccc3)[C@](C)(C=O)C[C@H]1[C@@]13O[C@@H]1C[C@@H]1[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]1(C)[C@]3(C)C[C@@H]2O ZINC000255281342 KH 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(C)=O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255281822 KH Annotated Anodyne C=C1CO[C@@H]2C3=CC[C@H]4[C@](C)(CO[C@@H]5O[C@@]6(O)[C@H](O)[C@H]7C(C)(C)CC[C@@H](O)[C@]75[C@H]5CC[C@@H]7C(=C)C(=O)[C@@]56[C@H]7O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@H]12 ZINC000255281896 KH Annotated Mild CC1(C)CC[C@@]23CO[C@]4(C=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)(CO)[C@@H]6CC[C@@]5(C)[C@@]4(C)C[C@@H]2O)[C@@H]3C1 ZINC000255281953 KH Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255282210 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3[C@@H]3O[C@@H]3[C@@]2(O)C1 ZINC000255282625 KH Annotated Anodyne C=C1[C@@H](OC(=O)[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 ZINC000255282630 KH Annotated Mild CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46[C@H](O)C[C@]23C)O1 ZINC000255282640 KH Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46[C@H](O)C[C@]23C)O1 ZINC000255282641 KH Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255282943 KH Annotated Mild CC1=C(CO)C(=O)O[C@H]([C@@H](C)[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@@]32C)C1 ZINC000255283480 KH Annotated Reactive CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](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 ZINC000255283580 KH Annotated Mild CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000255284112 KH Annotated Mild CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000255284359 KH Annotated Anodyne CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)C[C@@]3(C)[C@H]12 ZINC000255284415 KH Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@]3(C)[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255284505 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](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 ZINC000255284567 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](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 ZINC000255284568 KH 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]1O ZINC000255284599 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@](C)(CO)[C@H](O)C[C@H](O)[C@]2(C)[C@H]2CC(=O)[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C ZINC000255284756 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@@]35C(=CC[C@H]4C2(C)C)[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)[C@@H]3OC3(C)C)[C@@]2(C)C[C@@H]5O)[C@@H]1O ZINC000255284780 KH 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@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)[C@@H]3Nc4ccccc4[C@H]3CC[N@@+]([O-])(C2)C1 ZINC000255284805 KH Annotated Bother C=C1[C@H](OC(=O)/C=C(\C)[C@H](C)O)[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 ZINC000255284910 KH 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@@]3(C)[C@H]5CC[C@H]4C2(C)C)O[C@]2(O)[C@@H](OC(C)(C)[C@@H]2O)[C@@H]6C)[C@H](O)[C@H]1O ZINC000255285080 KH Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@H](C(C)=O)CC[C@]2(O)[C@]2(O)CCC3=C[C@@H](O)CC[C@]3(C)[C@@H]12 ZINC000255285158 KH Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@]4(CN5c6c(OC)cccc6[C@]67CCN8CC[C@@H]9OCC[C@]9(C[C@@](O)(C4)[C@@H]56)[C@H]87)[C@H]4OCC[C@@]4(C1)[C@@H]23 ZINC000255285355 KH Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(CN5c6c(OC)cccc6[C@@]67CCN8CC[C@@H]9OCC[C@]9(C[C@](O)(C4)[C@H]56)[C@H]87)[C@H]4OCC[C@]4(C1)[C@H]23 ZINC000255285356 KH Annotated Anodyne C/C(=C/CC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255285400 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](C[C@H](O)[C@@]3(O)C[C@@H](O)C[C@H](O)[C@]23C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@@]3(C)[C@@H](C)C(C)C)[C@]21C ZINC000255285541 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](C[C@@H](O)[C@@]3(O)C[C@@H](O)C[C@H](O)[C@]23C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@]21C ZINC000255285545 KH 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@H]([C@@H]4COC(=O)C4)C[C@@H]4O[C@@]43[C@]12C ZINC000255285705 KH Annotated Anodyne C=C(C)[C@H]1CC[C@@H]([C@H]2CC[C@@H]3C2=C[C@]2(C=O)[C@@H]4CC[C@@]2([C@H]3O)[C@@H](OC(C)=O)[C@]42CC[C@@H](C(C)(C)O)[C@H]2O)[C@H]1OC(C)=O ZINC000255286135 KH Annotated Mild COC(=O)C1=C2[C@]3(O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CCC[C@@H](OC)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000255286475 KH Annotated Anodyne COC(=O)C1=C2[C@@]3(O)C[C@@H]4C[C@@H]5[C@H]3CC[C@@H](C)N5[C@]24[C@H]2CCC[C@@H](OC)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000255286476 KH Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C)[C@H](C(=O)[C@H](OC(C)=O)[C@@]34C[C@@H](C[C@H](O)[C@@H]23)[C@@H](CC[C@@]2(O)C(=O)[C@]35C[C@H]2C[C@H](O)[C@H]3[C@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2[C@@H](OC(C)=O)[C@@H]5O)C4=O)C1(C)C ZINC000255286553 KH 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)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000255286654 KH Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255286715 KH Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255286716 KH Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H]4[C@H](C[C@@H](OC(C)=O)[C@@]3(COC(=O)C(C)C)[C@H](OC(=O)[C@H](C)CC)[C@@H]12)C4(C)C ZINC000255286909 KH Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@@]46C[C@@H](O)[C@]2(C)[C@@H]13 ZINC000255287045 KH Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)CCC)[C@H]2[CH][C@H]3OCO[C@@H]3[C@H](OC)[C@H]2[C@H]2[C@@H]1[CH][C@H](OC)[C@H](OC)[C@@H]2OC ZINC000255287082 KH Annotated Anodyne CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)/C=C/[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@@]2(OC)O[C@@H](C[C@H](O)[C@@H]2O)C[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)/C=C/[C@H]1C ZINC000255287250 KH Annotated Anodyne CCO[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 ZINC000255287308 KH 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)O[C@H]2[C@H](OC(C)=O)[C@@](O)([C@@H]3C)C1(C)C ZINC000255287382 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=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 ZINC000255287457 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@]5(C)C[C@@H](OC(C)=O)[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@]43C)C(C)(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255287459 KH Annotated Anodyne CCCC(=O)O[C@@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C/C(C)=C/C[C@H](O)[C@]3(C)OC(=O)CCC)[C@@H]2[C@@](C)(O)[C@H]1OC(C)=O ZINC000255287573 KH Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255287585 KH Annotated Mild CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255287586 KH Annotated Mild CO[C@H]1[C@H](C)O[C@H](O[C@@H]2[C@@H](OC(C)=O)CO[C@H](O[C@H]3C[C@H]4CC(=O)[C@]5(O)O[C@@H](C[C@@H]5C)C(C)(C)[C@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@H]2OC)[C@@H](OC)[C@@H]1OC ZINC000255287601 KH Annotated Anodyne CO[C@@H]1[C@@H](OC)[C@H](O[C@H]2[C@H](OC)[C@H](O[C@@H]3C[C@@H]4CC(=O)[C@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)OC[C@H]2OC(C)=O)O[C@H](C)[C@H]1OC ZINC000255287602 KH Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000255287736 KH Annotated Mild C/C=C(\C)C(=O)O[C@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@@H]12 ZINC000255287740 KH 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](O)[C@@]34O[C@]3(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C4(C)C ZINC000255287780 KH Annotated Mild CC1(C)CC[C@@]2(CO)C(=C3C=C[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]2O)C1 ZINC000255287963 KH Annotated Anodyne CC(=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@]3(C)[C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H]([C@](C)(O)CCC=C(C)C)CC[C@]23C)C1(C)C ZINC000255288085 KH Annotated Anodyne CC(=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@]3(C)[C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@]23C)C1(C)C ZINC000255288086 KH Annotated Anodyne CC(=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@]3(C)[C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H]([C@](C)(O)CCC=C(C)C)CC[C@]23C)C1(C)C ZINC000255288087 KH Annotated Anodyne C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255288158 KH Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2C)[C@@H](CC=O)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 ZINC000255977166 KH Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2C)[C@@H](CC=O)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 ZINC000255977167 KH Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2C)[C@@H](CC=O)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 ZINC000255977168 KH Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2C)[C@@H](CC=O)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 ZINC000255977169 KH Annotated Mild C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2ccccc2c1=O ZINC000256000771 KH Annotated Unstable C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2ccccc2c1=O ZINC000256000772 KH Annotated Unstable CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000256102624 KH 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](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 ZINC000256102627 KH 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](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 ZINC000256102630 KH 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](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 ZINC000256102634 KH Annotated Anodyne in-man endogenous CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)OC[C@@]1(C)O[C@H]41 ZINC000256112761 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000256112762 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)OC[C@]1(C)O[C@H]14 ZINC000256112766 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41 ZINC000256112769 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)O1 ZINC000256419126 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)O1 ZINC000256419137 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1 ZINC000256419149 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1 ZINC000256419160 KH Annotated Clean O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(N=Nc2ccccc2)cc1 ZINC000256431529 KH Annotated Mild COc1ccc(C(OC[C@@H]2O[C@H](n3cc(I)c(O)nc3=O)[C@@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000256833397 KH Annotated Anodyne C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257372940 KH Annotated Mild C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257372941 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000257378536 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000257378537 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000257378538 KH Annotated Mild COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000257399597 KH Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000257399598 KH Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](OC(C)=O)[C@]3(C)[C@H]1C2)OC4(C)C ZINC000257399599 KH Annotated Anodyne CC(=O)O[C@H]1C=C([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@@]12O ZINC000257427883 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@@]12O ZINC000257427884 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@@]12O ZINC000257427885 KH 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]4O[C@@]45CC=CC(=O)[C@]35C)[C@@]12O ZINC000257427886 KH Annotated Mild COC(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 ZINC000257437766 KH Annotated Mild COC(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 ZINC000257437767 KH Annotated Mild COC(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 ZINC000257437768 KH Annotated Mild COC(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 ZINC000257437769 KH Annotated Mild CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](NCc4ccccc4)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000257449042 KH Annotated Clean CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](NCc4ccccc4)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000257449043 KH Annotated Clean O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@H]2O ZINC000257452775 KH Annotated Clean O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000257452776 KH Annotated Clean O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000257452777 KH Annotated Clean O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@H]2O ZINC000257452778 KH Annotated Clean COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000257458913 KH Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000257458914 KH Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C ZINC000257458915 KH Annotated Anodyne CC(C)(O)/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 ZINC000257493004 KH Annotated Mild CC(C)(O)/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 ZINC000257493005 KH Annotated Mild CC(C)[C@](O)(CO)C[C@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257494661 KH Annotated Anodyne CC(C)[C@](O)(CO)C[C@@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257494662 KH Annotated Anodyne CC(C)[C@@](O)(CO)C[C@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257494663 KH Annotated Anodyne CC(C)[C@@](O)(CO)C[C@@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257494664 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@@H]3OC[C@](O)(Cc4cc(OC)c(O)c(-c5cc(C[C@]6(O)CO[C@H](c7ccc(O)c(OC)c7)[C@H]6CO)cc(OC)c5O)c4)[C@H]3CO)cc2OC)ccc1O ZINC000257499712 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@@H]3OC[C@](O)(Cc4cc(OC)c(O)c(-c5cc(C[C@]6(O)CO[C@H](c7ccc(O)c(OC)c7)[C@@H]6CO)cc(OC)c5O)c4)[C@H]3CO)cc2OC)ccc1O ZINC000257499713 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@@H]3OC[C@](O)(Cc4cc(OC)c(O)c(-c5cc(C[C@]6(O)CO[C@H](c7ccc(O)c(OC)c7)[C@@H]6CO)cc(OC)c5O)c4)[C@@H]3CO)cc2OC)ccc1O ZINC000257499714 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@@H]3OC[C@](O)(Cc4cc(OC)c(O)c(-c5cc(C[C@]6(O)CO[C@H](c7ccc(O)c(OC)c7)[C@H]6CO)cc(OC)c5O)c4)[C@@H]3CO)cc2OC)ccc1O ZINC000257499715 KH Annotated Anodyne CC(C)[C@](O)(CO)CC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257503107 KH Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257503108 KH Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257503109 KH Annotated Anodyne CC(C)[C@](O)(CO)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257503110 KH Annotated Anodyne CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000257510875 KH Annotated Anodyne CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000257510876 KH Annotated Anodyne CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000257510877 KH Annotated Anodyne CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000257510878 KH Annotated Anodyne CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000257511230 KH Annotated Mild CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@](O)(CC(=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 ZINC000257513481 KH Annotated Anodyne CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@](O)(CC(=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 ZINC000257513482 KH Annotated Anodyne CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@](O)(CC(=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 ZINC000257513483 KH Annotated Anodyne CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@](O)(CC(=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 ZINC000257513484 KH 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](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 ZINC000257532100 KH 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](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 ZINC000257532101 KH 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](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 ZINC000257532102 KH 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](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 ZINC000257532103 KH Annotated Anodyne CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(Cc3[nH]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 ZINC000257565990 KH Annotated Anodyne in-vitro endogenous CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(Cc3[nH]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 ZINC000257565991 KH Annotated Anodyne in-vitro endogenous CC[C@@H]1[C@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)[C@@H](CC)[C@H]4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C ZINC000257565992 KH Annotated Anodyne in-vitro endogenous CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(Cc3[nH]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 ZINC000257565993 KH Annotated Anodyne in-vitro endogenous CO[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 ZINC000257613196 KH Annotated Anodyne CO[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 ZINC000257613197 KH Annotated Anodyne CO[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 ZINC000257613198 KH Annotated Anodyne CO[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 ZINC000257613199 KH Annotated Anodyne CCC[C@H](CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@H](C)CC)(C1=O)C3=O ZINC000257709119 KH Annotated Mild C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]3O)c21 ZINC000257767178 KH Annotated Bother C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@@H](N(C)C)[C@H]3O)c21 ZINC000257767179 KH Annotated Bother COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](OC(C)=O)C[C@@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]12)C(=O)OC4 ZINC000257789844 KH Annotated Anodyne COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](OC(C)=O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]21)C(=O)OC4 ZINC000257789845 KH Annotated Anodyne COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](OC(C)=O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4 ZINC000257789846 KH Annotated Anodyne COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](OC(C)=O)C[C@@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]12)C(=O)OC4 ZINC000257789847 KH Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257792364 KH Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257792365 KH Annotated Anodyne CC(C)[C@](O)(CO)CC[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257792366 KH Annotated Anodyne CC(C)[C@](O)(CO)CC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257792367 KH Annotated Anodyne CN(C)C(=O)CCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000257976757 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2CCCCOCC(=O)O)cc1 ZINC000026008542 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2[C@H](CCCCOCC(=O)O)[C@@]3(c4ccc(F)cc4)CO[C@@H]2C3)cc1 ZINC000026008547 KH Annotated Anodyne CC(=O)N[C@@H](C[S@@](=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000026015127 KH Annotated Anodyne CC(=O)N[C@@H](C[S@](=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000026015133 KH Annotated Anodyne CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@@](=O)c1cccc2ccccc12)NS(C)(=O)=O ZINC000026015505 KH Annotated Anodyne CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@](=O)c1cccc2ccccc12)NS(C)(=O)=O ZINC000026015512 KH Annotated Anodyne COCC(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC)O1)OC ZINC000026143485 KH Annotated Anodyne COCC(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)OC ZINC000026143492 KH Annotated Anodyne O=C(O)CCC[C@@H]1C=C[C@@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000026171353 KH Annotated Anodyne O=C(O)CCC[C@H]1C=C[C@@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000026171357 KH Annotated Anodyne O=C(O)CCC[C@@H]1C=C[C@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000026171361 KH Annotated Anodyne O=C(O)CCC[C@H]1C=C[C@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000026171366 KH Annotated Anodyne CCN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1 ZINC000026172715 KH Annotated Anodyne CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000026173148 KH Annotated Mild O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1S(=O)(=O)NCCc1cnc[nH]1 ZINC000026173981 KH Annotated Anodyne CCN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1 ZINC000026180219 KH Annotated Anodyne CN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1 ZINC000026180461 KH Annotated Anodyne CCN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1 ZINC000026180486 KH Annotated Anodyne CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/CCCCC)C(=O)OC(C)(C)C ZINC000026181288 KH Annotated Anodyne COC(=O)C1CCN(C(=O)C[C@@H]2CN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CCN2C(=O)c2ccc(C3=NCCN3C)cc2)CC1 ZINC000026181577 KH Annotated Anodyne COC(=O)C1CCN(C(=O)C[C@H]2CN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CCN2C(=O)c2ccc(C3=NCCN3C)cc2)CC1 ZINC000026181582 KH Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000026181587 KH Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000026181592 KH Annotated Anodyne N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1)N1CCC1 ZINC000026184909 KH Annotated Anodyne CN1CCCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1 ZINC000026185758 KH Annotated Anodyne CCOP(=O)(OCC)N1CCN/C1=N\N=C\c1c2ccccc2c(/C=N/N=C2NCCN2)c2ccccc12 ZINC000026188864 KH Annotated Mild CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCCC2)cc1 ZINC000026189395 KH Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCCC2)cc1 ZINC000026189401 KH Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000026251140 KH Annotated Anodyne O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000026251147 KH Annotated Anodyne O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)c2ccccc2)c(F)c1 ZINC000026266452 KH Annotated Anodyne COC(=O)CCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C ZINC000026270375 KH Annotated Bother O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](O)c2ccccc2)c(F)c1 ZINC000026272023 KH Annotated Anodyne CC(C)CC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F ZINC000026273527 KH Annotated Anodyne CC(=O)O[C@H]1CO[C@H](N2C=Cc3c(c(C)c4c([nH]c5ccccc54)c3C)C2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026274775 KH Annotated Anodyne O=C1[C@@H](Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N1CSc1nnc(-c2ccccc2)o1 ZINC000026275733 KH Annotated Anodyne O=C1[C@H](Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N1CSc1nnc(-c2ccccc2)o1 ZINC000026275738 KH Annotated Anodyne Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)OCCCC(=O)O)ccc3n(C)c12 ZINC000026276146 KH Annotated Bother CCC(CC)[C@@H](O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F ZINC000026281238 KH Annotated Anodyne CCC(CC)[C@H](O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F ZINC000026281244 KH Annotated Anodyne CCOC(=O)CCNC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C ZINC000026292795 KH Annotated Bother N#CN/C(=N\CCNC(=O)c1cc(I)c(N)c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000026293348 KH Annotated Mild CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026295390 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026295393 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026295398 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026295401 KH Annotated Anodyne CC(C)c1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1 ZINC000026296453 KH Annotated Anodyne CC[C@@H](C)c1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1 ZINC000026375725 KH Annotated Anodyne CC[C@H](C)c1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1 ZINC000026375727 KH Annotated Anodyne CCOC(C/N=C(\N)Nc1ccc(Nc2ccc(NC(=N)NCC(OCC)OCC)cc2)cc1)OCC ZINC000026382101 KH Annotated Mild CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C1CCCCC1)C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1 ZINC000026383157 KH Annotated Anodyne COc1cccc(OC)c1-c1ccc(C[C@@H]2/N=C(\[C@@H]3CCN3S(=O)(=O)c3ccccc3)NCc3nccn3C2=O)cc1 ZINC000026387639 KH Annotated Anodyne COc1cc2c(cc1OC)C(c1ccnc(-n3nc(Cc4cccnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2 ZINC000026388869 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1 ZINC000026391897 KH Annotated Anodyne CC(C)(C)NC(=O)N(Cc1ccccc1O)CC(O)CN(Cc1ccccc1O)C(=O)NC(C)(C)C ZINC000026395820 KH Annotated Clean CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)C[C@@H]3C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000026400649 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)C[C@H]3C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000026400651 KH Annotated Anodyne CCO/C(O)=C1\C(COCc2cc(=O)n(CCN(C)C)c(N)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026403907 KH Annotated Anodyne CCO/C(O)=C1\C(COCc2cc(=O)n(CCN(C)C)c(N)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026403910 KH Annotated Anodyne C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000026405002 KH Annotated Mild CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1 ZINC000026480159 KH Annotated Anodyne 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(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000026485772 KH Annotated Mild CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4[nH]c(=O)c(=O)[nH]c4cc3C(F)(F)F)c2)cc1 ZINC000026489358 KH Annotated Anodyne O=C1C[C@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(CO)c2)N1Cc1cccnc1 ZINC000026492634 KH Annotated Bother CCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000026496679 KH 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(=O)[C@@H](C)/C=C/C1(C)C ZINC000026496877 KH Annotated Anodyne CSc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O ZINC000026497373 KH Annotated Anodyne CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CCC(=O)O)C(=O)N(CCc1ccccc1)C2 ZINC000026497472 KH Annotated Anodyne CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CCC(=O)O)C(=O)N(CCc1ccccc1)C2 ZINC000026497477 KH Annotated Anodyne COCCCCN1C[C@H](C)N(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)C[C@H]1C ZINC000261076009 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3C[C@@H]4CC[C@H](C3)N4C)c3ccccc32)c2ccccc12 ZINC000261080423 KH Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1S(C)(=O)=O ZINC000261083067 KH Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3cccc(O)c3)c3cccc(F)c3)CC2)cc1 ZINC000261083078 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000261088727 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000261088731 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000261088734 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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 ZINC000261088736 KH Annotated Mild CC(C)(C)OC(=O)[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 ZINC000261093735 KH Annotated Mild CC(C)(C)OC(=O)[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 ZINC000261093736 KH Annotated Mild CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@@H]1CC[C@@H](O)CC1 ZINC000261099411 KH Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3cccc(O)c3)c3cc(F)cc(F)c3)CC2)cc1 ZINC000261102305 KH Annotated Anodyne O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@H](c3ccc(O)cn3)CC2)C1 ZINC000261104085 KH Annotated Anodyne COc1cc(OC)c2c(=O)c3cc([N+](=O)[O-])ccc3oc2c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000261104171 KH Annotated Bother C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1OCCS(C)(=O)=O ZINC000261109234 KH Annotated Anodyne C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1 ZINC000261109333 KH Annotated Anodyne COc1cc(OC)c2c(=O)c3ccc(C)cc3oc2c1S(=O)(=O)N1CCN(c2cccc(C#N)c2)CC1 ZINC000261111393 KH Annotated Mild CCc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CCCCOC)[C@H](C)C1 ZINC000261118952 KH Annotated Anodyne Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CCCOC(F)(F)F)CC1 ZINC000261123582 KH Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CC[C@H]4[C@H]5O)cn3)nc2n1C1CCCCCC1 ZINC000261125658 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000261127465 KH Annotated Mild C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(c2nnc[nH]2)C(F)(F)F)s1 ZINC000261129668 KH Annotated Mild COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]3N=CN(CCN4CCOCC4)C(=N)[C@H]32)cc1OC ZINC000261130014 KH Annotated Anodyne CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](NC(=O)OC)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261130074 KH Annotated Anodyne Cc1cc2nc(O)c3cnn([C@H]4CCN(C)C4)c3c2cc1C(=O)N1CCN(c2ccc(F)c(C)n2)[C@@H](C)C1 ZINC000261131140 KH Annotated Anodyne Cc1cc2nc(O)c3cnn([C@H]4CCN(C)C4)c3c2cc1C(=O)N1CCN(c2ccc(F)c(C)n2)[C@H](C)C1 ZINC000261131141 KH Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3CCS(=O)(=O)C[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261132329 KH Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3CCS(=O)(=O)C[C@@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261132337 KH Annotated Anodyne CCOCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)C[C@@H]1C ZINC000261132623 KH Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)nc1N[C@@H]1CC[C@@H](O)CC1 ZINC000261132695 KH Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)ccc1C(=O)O ZINC000261134111 KH Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(CC(C)C)C[C@@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261137299 KH Annotated Mild COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@H]1N ZINC000261141641 KH Annotated Anodyne CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@@H](C(F)(F)F)C4)ncc3Cl)C2)cc1 ZINC000261143377 KH Annotated Anodyne CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@H](C(F)(F)F)C4)ncc3Cl)C2)cc1 ZINC000261143380 KH Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCC[C@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261145661 KH Annotated Mild CS(=O)(=O)NC[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000261145782 KH Annotated Anodyne CS(=O)(=O)NC[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000261145784 KH Annotated Anodyne C[C@@H]1CC[C@@H](Cn2c(N3CC(=O)N(C)C[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261152273 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(O)nc1=O ZINC000261158014 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(O)nc1=O ZINC000261158015 KH Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)nc1N[C@@H]1CC[C@@H](O)CC1 ZINC000261158761 KH Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)nc1N[C@@H]1CC[C@@H](O)CC1 ZINC000261158763 KH Annotated Anodyne CC[C@H]1CN(c2ncc(C#N)s2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12 ZINC000261158832 KH Annotated Mild CNc1c(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 ZINC000261159236 KH Annotated Mild Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000261159967 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000261159969 KH Annotated Reactive Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](n4ccnn4)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261166371 KH Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4COC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261166402 KH Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4COC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261166403 KH Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4COC[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261166404 KH Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4COC[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261166405 KH Annotated Anodyne CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H]4CCOC4)ncc3Br)C2)cc1 ZINC000261167847 KH Annotated Anodyne CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@H]4CCOC4)ncc3Br)C2)cc1 ZINC000261167848 KH Annotated Anodyne COCC(=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 ZINC000261168357 KH Annotated Anodyne COCC(=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 ZINC000261168360 KH Annotated Anodyne O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1 ZINC000261169345 KH Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)[C@H](F)[C@H](O)[C@@H]1O ZINC000261170554 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)[C@H](F)[C@H](O)[C@H]1O ZINC000261170556 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)[C@H](F)[C@@H](O)[C@H]1O ZINC000261170558 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)[C@H](F)[C@@H](O)[C@@H]1O ZINC000261170560 KH Annotated Bother COC(=O)Nc1ccc2c(c1)NC(=O)C/C=C/C[C@H](NC(=O)c1ccc3c(c1)CCNC3)c1nc-2c[nH]1 ZINC000261174489 KH Annotated Anodyne Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000261182285 KH Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000261182287 KH Annotated Reactive COC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@H]1N ZINC000261183559 KH Annotated Anodyne COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O ZINC000261184070 KH Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@H]1N ZINC000261184818 KH Annotated Anodyne CCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)n1 ZINC000261185445 KH Annotated Anodyne CCN(C)c1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)n1 ZINC000261185446 KH Annotated Anodyne CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](n4ccnn4)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261186973 KH Annotated Anodyne CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNC(=O)C1 ZINC000261188734 KH Annotated Reactive O=C(NS(=O)(=O)N1CC2(COC2)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F ZINC000261190793 KH Annotated Anodyne C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CNCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 ZINC000261192948 KH 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@@H](O)[C@@H](OC(=O)C[C@](C)(O)C/C(O)=N/CC(=O)O)C(C)(C)[C@H]1CC3 ZINC000261496443 KH Annotated Mild 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@@H](O)[C@@H](OC(=O)C[C@](C)(O)C/C(O)=N/CC(=O)O)C(C)(C)[C@H]1CC3 ZINC000261496444 KH Annotated Mild 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@@H](O)[C@@H](OC(=O)C[C@](C)(O)C/C(O)=N/CC(=O)O)C(C)(C)[C@H]1CC3 ZINC000261496445 KH Annotated Mild 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@@H](O)[C@@H](OC(=O)C[C@](C)(O)C/C(O)=N/CC(=O)O)C(C)(C)[C@H]1CC3 ZINC000261496446 KH 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](OC)[C@H](O)C[C@@H](C)C1 ZINC000261504400 KH 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](OC)[C@@H](O)C[C@@H](C)C1 ZINC000261504401 KH 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](OC)[C@H](O)C[C@H](C)C1 ZINC000261504402 KH 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](OC)[C@@H](O)C[C@H](C)C1 ZINC000261504403 KH Annotated Mild C[C@@H](CC[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](NC(=N)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 ZINC000261518348 KH Annotated Anodyne C[C@@H](CC[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](NC(=N)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 ZINC000261518349 KH Annotated Anodyne C[C@@H](CC[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](NC(=N)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 ZINC000261518350 KH Annotated Anodyne C[C@@H](CC[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](NC(=N)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 ZINC000261518351 KH Annotated Anodyne CC[C@H](CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](OC)[C@H](O)[C@@H]2NC(C)=O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000261523159 KH Annotated Anodyne CC[C@H](CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]2NC(C)=O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000261523160 KH Annotated Anodyne CC[C@H](CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](OC)[C@H](O)[C@@H]2NC(C)=O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000261523161 KH Annotated Anodyne CC[C@H](CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]2NC(C)=O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000261523162 KH Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C)OS(=O)(=O)O ZINC000261524995 KH Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C)OS(=O)(=O)O ZINC000261524996 KH Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C)OS(=O)(=O)O ZINC000261524997 KH Annotated Anodyne CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@@H]([C@@H](C)C=C[C@H]1OC)[C@H](C)[C@@H](O)[C@@H]2OC ZINC000261527203 KH Annotated Anodyne COC(=O)[C@H](C[C@H]1O[C@@H]2C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H]1C)OC(C)=O ZINC000263590623 KH Annotated Anodyne COC(=O)[C@@H](C[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H]1C)OC(C)=O ZINC000263590624 KH Annotated Anodyne COC(=O)[C@H](C[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H]1C)OC(C)=O ZINC000263590625 KH Annotated Anodyne COC(=O)[C@@H](C[C@H]1O[C@@H]2C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H]1C)OC(C)=O ZINC000263590626 KH 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@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 ZINC000263591333 KH 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@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 ZINC000263591334 KH 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@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2 ZINC000263591335 KH 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@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2 ZINC000263591336 KH Annotated Anodyne CC(=C\C=O)/C(C)=C/CC[C@@H]1O[C@@H]2C[C@@H]3O[C@](C)(C[C@H]4C[C@H](O)[C@@H]5O[C@@H]6C[C@H](O)[C@@H](C)O[C@@]6(C)CC[C@H]5O4)[C@@H](O)CC[C@@]3(C)O[C@H]2[C@@H](O)[C@@H]1C ZINC000263591634 KH Annotated Reactive COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC ZINC000263591752 KH Annotated Mild COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000263591956 KH Annotated Mild COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000263591957 KH Annotated Mild COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O ZINC000263591958 KH Annotated Mild CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)NC[C@@H]3CCCO3)=C2N)c1 ZINC000263592088 KH Annotated Mild CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)NC[C@@H]3CCCO3)=C2N)c1 ZINC000263592089 KH Annotated Mild CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)NC[C@H]3CCCO3)=C2N)c1 ZINC000263592090 KH Annotated Mild CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)NC[C@H]3CCCO3)=C2N)c1 ZINC000263592091 KH Annotated Mild Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21 ZINC000263592225 KH Annotated Anodyne CCOC(=O)Cn1c(=NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 ZINC000263592229 KH Annotated Anodyne CCCCCC(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000263614184 KH Annotated Anodyne CCCCCC(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@H](C)[C@H]1C)OCO3 ZINC000263614185 KH Annotated Anodyne CCCCCC(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@@H]1C)OCO3 ZINC000263614186 KH Annotated Anodyne COc1cc([C@H]2OC[C@@H]3[C@H](c4cc(OC)c(OC(C)=O)c(OC)c4)OC[C@H]23)cc(OC)c1OC(C)=O ZINC000263614267 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H](c4cc(OC)c(OC(C)=O)c(OC)c4)OC[C@H]23)cc(OC)c1OC(C)=O ZINC000263614268 KH Annotated Anodyne COc1cc([C@@H]2OC[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC(C)=O)c(OC)c2)cc(OC)c1OC(C)=O ZINC000263614269 KH Annotated Anodyne COc1cc([C@H]2OC[C@H]3[C@H](c4cc(OC)c(OC(C)=O)c(OC)c4)OC[C@H]23)cc(OC)c1OC(C)=O ZINC000263614270 KH Annotated Anodyne C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@]3(O)CC(=O)[C@H]4[C@](C)(C(=O)O)[C@@H](O)CC(=O)[C@@]45C[C@@]35[C@H](O)C[C@]12C)C(C)C ZINC000263614399 KH Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC ZINC000263614811 KH Annotated Anodyne C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O ZINC000263620247 KH Annotated Mild Cc1cc(C(=O)N[C@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c(C)cc1C(N)=O ZINC000263620309 KH Annotated Anodyne in-vitro C=Cc1c(/C=c2\[nH]c(=CC3=NC(=O)C(CCC(=O)O)=C3C)c(C=C)c2C)[nH]c(/C=C2/NC(=O)C(CCC(=O)O)=C2C)c1C ZINC000263620571 KH Annotated Anodyne in-vitro C=Cc1c(/C=c2\[nH]c(=CC3=NC(=O)C(CCC(=O)O)=C3C)c(C=C)c2C)[nH]c(/C=C2\NC(=O)C(CCC(=O)O)=C2C)c1C ZINC000263620572 KH Annotated Anodyne in-vitro Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3nc(O)c(C)cc23)c1 ZINC000263620682 KH Annotated Anodyne Cc1nn(C)cc1-c1nc2c(-c3cnn(Cc4cccc(C(=O)N5CCN(C)CC5)c4)c3)c(Cl)cnc2[nH]1 ZINC000263620735 KH Annotated Anodyne COc1cc(C)c(Oc2cc(NCc3nc4ccccc4[nH]3)nc(N3CCN(C(C)=O)CC3)n2)cc1OC ZINC000263620926 KH Annotated Anodyne COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000263621233 KH Annotated Bother CCC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000263637080 KH Annotated Anodyne CCC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000263637081 KH Annotated Anodyne CCC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000263637082 KH Annotated Anodyne CCC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000263637083 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 ZINC000263637922 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2 ZINC000263637923 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2 ZINC000263637924 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 ZINC000263637925 KH Annotated Anodyne CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCc1ccc(F)cc1)C2 ZINC000026502517 KH Annotated Anodyne CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(CCc1ccc(F)cc1)C2 ZINC000026502521 KH Annotated Anodyne CCN(CC)Cc1cccc(C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000026503237 KH Annotated Reactive CCN(CC)Cc1cccc(C(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000026503241 KH Annotated Reactive CCN(CC)Cc1cccc(C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000026503244 KH Annotated Reactive CCN(CC)Cc1cccc(C(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000026503248 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](Cl)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000026503425 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](Cl)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000026503429 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000026503433 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](Cl)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000026503437 KH Annotated Reactive O=C(NO)c1c(OC2CCOCC2)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 ZINC000026503736 KH Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc(CCN)cc1Br)[C@@H]2O ZINC000026504918 KH Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc(CCN)cc1Br)[C@@H]2O ZINC000026504923 KH Annotated Anodyne COc1ccc(N2CN(CC(=O)N3CCC4(CC3)C(=O)N(C)C(=O)N4Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)cc1OC ZINC000026567067 KH Annotated Anodyne CCN(CC)CCN(CC)Cc1cccc(C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000026568370 KH Annotated Reactive CCN(CC)CCN(CC)Cc1cccc(C(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000026568373 KH Annotated Reactive CN(C)CCc1c(C(=O)NCc2ccccc2N)[nH]c2ccc(CCN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 ZINC000026569775 KH Annotated Anodyne CN(C)CCc1c(C(=O)NCc2ccccc2N)[nH]c2ccc(CCN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 ZINC000026569778 KH Annotated Anodyne CN1Cc2ccccc2[C@@H](c2ccc(NS(C)(=O)=O)cc2)N=C1CCc1ccc(NS(C)(=O)=O)cc1 ZINC000026570957 KH Annotated Anodyne CN1Cc2ccccc2[C@H](c2ccc(NS(C)(=O)=O)cc2)N=C1CCc1ccc(NS(C)(=O)=O)cc1 ZINC000026570961 KH Annotated Anodyne NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4SCc4cccnc43)CC2)CC1 ZINC000026573046 KH Annotated Anodyne NC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4SCc4cccnc43)CC2)CC1 ZINC000026573049 KH Annotated Anodyne CN1Cc2ccccc2[C@@H](c2ccc(NS(C)(=O)=O)cc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000026573705 KH Annotated Anodyne CN1Cc2ccccc2[C@H](c2ccc(NS(C)(=O)=O)cc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000026573708 KH Annotated Anodyne COC(=O)c1ccc([C@@H](CC(=O)O)N2CCc3cc(OCc4ccc(C(=N)N)cc4)ccc3C2=O)cc1 ZINC000026574638 KH Annotated Anodyne COC(=O)c1ccc([C@H](CC(=O)O)N2CCc3cc(OCc4ccc(C(=N)N)cc4)ccc3C2=O)cc1 ZINC000026574639 KH Annotated Anodyne O[C@@H](CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000026575662 KH Annotated Anodyne O[C@H](CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000026575663 KH Annotated Anodyne C[C@@H]1CN(C[C@@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CCN1C(c1ccccc1)c1ccccc1 ZINC000026575948 KH Annotated Anodyne C[C@H]1CN(C[C@@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CCN1C(c1ccccc1)c1ccccc1 ZINC000026575949 KH 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)cc1 ZINC000026576103 KH Annotated Anodyne CC[C@]1(O)C[C@@H]2C=C3C4=N[C@H]5C=C(Cl)C(C)=C[C@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@@H]2COC1=O ZINC000026576210 KH Annotated Anodyne CC[C@]1(O)C[C@H]2C=C3C4=N[C@H]5C=C(Cl)C(C)=C[C@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@@H]2COC1=O ZINC000026576211 KH Annotated Anodyne CC[C@]1(O)C[C@@H]2C=C3C4=N[C@H]5C=C(Cl)C(C)=C[C@@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@@H]2COC1=O ZINC000026576212 KH Annotated Anodyne CC[C@]1(O)C[C@H]2C=C3C4=N[C@H]5C=C(Cl)C(C)=C[C@@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@@H]2COC1=O ZINC000026576213 KH Annotated Anodyne Cc1ccccc1[C@H](c1ccccc1)N1CCN(C[C@@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CC1 ZINC000026576400 KH Annotated Anodyne Cc1ccccc1[C@@H](c1ccccc1)N1CCN(C[C@@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CC1 ZINC000026576401 KH Annotated Anodyne Cc1ccccc1[C@H](c1ccccc1)N1CCN(C[C@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CC1 ZINC000026576402 KH Annotated Anodyne Cc1ccccc1[C@@H](c1ccccc1)N1CCN(C[C@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CC1 ZINC000026576403 KH Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(C#Cc3ccccc3)ncnc21 ZINC000026576417 KH Annotated Mild O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(C#Cc3ccccc3)ncnc21 ZINC000026576418 KH Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](C(C)(C)C)OC(=O)CCNC2=O)cc1 ZINC000026576490 KH Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](n2cccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026576531 KH Annotated Anodyne O[C@@H](CN1CCCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000026577273 KH Annotated Anodyne O[C@H](CN1CCCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000026577274 KH Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](N2CCCC2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026577766 KH Annotated Anodyne O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(N3CCCCC3)ncnc21 ZINC000026578083 KH Annotated Anodyne O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(N3CCCCC3)ncnc21 ZINC000026578084 KH 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@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026578379 KH Annotated Anodyne CCCCCN(CC(=O)N(CCc1ccc(O)cc1)CC(N)=O)C(=O)CNCC(c1ccccc1)c1ccccc1 ZINC000026579575 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(/C=C/c5ccccc5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026580262 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)C(=O)Nc1cccc2ccccc12)C(=O)COc1c(F)c(F)cc(F)c1F ZINC000026580264 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)C(=O)Nc1cccc2ccccc12)C(=O)COc1c(F)c(F)cc(F)c1F ZINC000026580265 KH Annotated Anodyne COc1ccc(CN(CC(=O)N(CCc2ccc(O)cc2)CC(N)=O)C(=O)CNCC(c2ccccc2)c2ccccc2)cc1OC ZINC000026639551 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026647142 KH Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CC(c4ccccc4)C3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026649254 KH Annotated Anodyne COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(C)C)cc1 ZINC000026652703 KH Annotated Anodyne O=C(CCCc1ccc(N(CCCl)CCCl)cc1)N/N=C/c1cccc(N2C(=O)C=CC2=O)c1 ZINC000026656468 KH Annotated Reactive CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc([S@@](=O)c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1 ZINC000026657532 KH Annotated Anodyne CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc([S@](=O)c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1 ZINC000026657539 KH Annotated Anodyne C=C[C@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O ZINC000026658620 KH Annotated Mild C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O ZINC000026658626 KH Annotated Mild C=C[C@H]1C[C@@]1(NC(=O)[C@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O ZINC000026660274 KH Annotated Mild C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O ZINC000026660280 KH Annotated Mild C=C[C@@H]1C[C@@]1(NC(=O)[C@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O ZINC000026660286 KH Annotated Mild C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O ZINC000026660292 KH Annotated Mild O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(I)c1 ZINC000026662859 KH Annotated Anodyne O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(I)c1 ZINC000026662864 KH Annotated Anodyne Cc1ccc(=O)n([C@@H](/C(O)=N/S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668526 KH Annotated Mild Cc1ccc(=O)n([C@H](/C(O)=N/S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668531 KH Annotated Mild C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3c(c2)ncn3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O ZINC000026668692 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc(Br)cs2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026668974 KH Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c3cc4cc(OCC5CCNCC5)ccc4[nH]3)C(=O)O)cc1)C(=O)C2 ZINC000026672625 KH Annotated Anodyne CC1(C)[C@H]2CC[C@]1(Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c3cc4cc(OCC5CCNCC5)ccc4[nH]3)C(=O)O)cc1)C(=O)C2 ZINC000026672629 KH Annotated Anodyne O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1 ZINC000026674241 KH Annotated Anodyne O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C/COc2ccc(Cl)cc2CN1 ZINC000026674251 KH Annotated Anodyne COc1ccccc1OCCN(CCC(=O)N1CCCSc2c1cnn(C)c2=O)Cc1ccccc1 ZINC000026717065 KH Annotated Anodyne Cc1cc(O)cc(C)c1CNC(=O)[C@H](Cc1ccccc1)C[C@@H](O)CN1CCN(S(=O)(=O)c2cccs2)C[C@@H]1C(=O)NC(C)(C)C ZINC000026720916 KH Annotated Anodyne CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026725212 KH Annotated Anodyne Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O ZINC000026727176 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O ZINC000026727181 KH Annotated Anodyne Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O ZINC000026727186 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O ZINC000026727191 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1 ZINC000026734091 KH Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1 ZINC000026734374 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1 ZINC000026734379 KH Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1 ZINC000026734383 KH Annotated Anodyne Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026735074 KH Annotated Anodyne COc1cc([C@H]2C[C@](O)(C(C)=O)C[C@H]3C(=O)c4c(c(O)c5ccccc5c4O)C(=O)[C@@H]23)cc(OC)c1OC ZINC000026739490 KH Annotated Clean COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)O[C@@H]4CSSC[C@@H]4O)c35)[nH]c2c(OC)c1OC ZINC000026744972 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)O[C@H]4CSSC[C@@H]4O)c35)[nH]c2c(OC)c1OC ZINC000026744977 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)O[C@@H]4CSSC[C@H]4O)c35)[nH]c2c(OC)c1OC ZINC000026744982 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)O[C@H]4CSSC[C@H]4O)c35)[nH]c2c(OC)c1OC ZINC000026744987 KH Annotated Reactive CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3c(ncn3CC)n2)nc1C ZINC000026745205 KH Annotated Anodyne CCOC(=O)c1sc(Nc2nc(OCc3ccc(S(C)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C ZINC000026745472 KH Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)OCCBr)c35)[nH]c2c(OC)c1OC ZINC000026746007 KH Annotated Reactive C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000026748100 KH Annotated Mild C#C[C@@]1(O)C[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)[C@@H]2C1 ZINC000026749000 KH Annotated Mild COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(I)c35)[nH]c2c(OC)c1OC ZINC000026749551 KH Annotated Mild C=CCN(CCOc1cccc2ccccc12)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026750993 KH Annotated Mild COc1c(Br)c(C(=O)O)c(-c2c3c(c(OC)c(Br)c2C(=O)O)OCO3)c2c1OCO2 ZINC000026751220 KH Annotated Anodyne [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000026752821 KH Annotated Reactive [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000026752825 KH Annotated Reactive CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000026753090 KH Annotated Mild COC(=O)[C@]1(C)Nc2c(OC(=O)N3CCN(C)CC3)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000026753211 KH Annotated Reactive COc1c(Br)c(C(=O)O)c(-c2c3c(c(OC)c(Br)c2C(=O)OCC[N+](C)(C)C)OCO3)c2c1OCO2 ZINC000026816610 KH Annotated Bother COC(=O)c1c(Br)c(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2 ZINC000026818252 KH Annotated Anodyne C[C@H](NC(=O)C1=N[C@H]2C=CC(OP(=O)(O)O)=C[C@H]2C1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026818786 KH Annotated Anodyne C[C@H](NC(=O)C1=N[C@H]2C=CC(OP(=O)(O)O)=C[C@@H]2C1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026818790 KH Annotated Anodyne C[C@H](NC(=O)C1=N[C@@H]2C=CC(OP(=O)(O)O)=C[C@H]2C1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026818795 KH Annotated Anodyne C[C@H](NC(=O)C1=N[C@@H]2C=CC(OP(=O)(O)O)=C[C@@H]2C1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026818800 KH Annotated Anodyne CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000026818885 KH Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2OCC(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000026819099 KH Annotated Anodyne CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCc1scnc1C ZINC000026820147 KH Annotated Anodyne CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCCc1scnc1C ZINC000026820159 KH Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccc(OCC(=O)O)cc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000026823857 KH Annotated Anodyne O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1CN2C(=O)CN1CCOCC1 ZINC000026829723 KH Annotated Anodyne O=C(O)CCc1cc2c(-c3cccc(C(=O)O)c3C(=O)O)c3cc(CCC(=O)O)c(=O)cc-3oc2cc1O ZINC000026838721 KH Annotated Bother N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1 ZINC000026842881 KH Annotated Clean CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026845461 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OC(=O)C(C)(C)C)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026848961 KH Annotated Anodyne COC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1 ZINC000026849260 KH Annotated Anodyne CN1Cc2cc(C(=O)N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O ZINC000026850165 KH Annotated Anodyne COC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1 ZINC000026850341 KH Annotated Mild CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026935394 KH Annotated Anodyne COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N(C)S(C)(=O)=O)ccc12 ZINC000026935590 KH Annotated Clean COc1cc(NC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)ccc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 ZINC000026939106 KH Annotated Anodyne COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2)cc(OC)c1OC ZINC000026939211 KH Annotated Anodyne COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)c(C)c2)cc(OC)c1OC ZINC000026941283 KH Annotated Anodyne CCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O ZINC000026984685 KH Annotated Anodyne CCCC[C@H]1OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O ZINC000026984692 KH Annotated Anodyne CCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O ZINC000026984700 KH Annotated Anodyne CCCC[C@H]1OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O ZINC000026984708 KH Annotated Anodyne CN1c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc2C(N)=NS1(=O)=O ZINC000026985236 KH Annotated Anodyne C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCCC(=O)O)C[C@H]2[C@H](OC(=O)CCCC(=O)O)/C=C/C(=O)O1 ZINC000027073823 KH Annotated Anodyne 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)c3cccnc3)[C@@H]2[C@H]1OC(C)=O ZINC000027076050 KH 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]1OCC(C)C ZINC000027081842 KH Annotated Mild COC(=O)/C(Br)=C1/C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]12 ZINC000027084530 KH Annotated Anodyne COC(=O)/C(Br)=C1/C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12 ZINC000027084537 KH Annotated Anodyne CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1 ZINC000027086009 KH 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)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C ZINC000027088284 KH Annotated Mild CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1 ZINC000027088645 KH Annotated Anodyne CCOC(=O)CCN(c1ncc(-c2ccc(C(=N)NC(=O)OCC)cc2)s1)C1CCN(CC(=O)OCC)CC1 ZINC000027095916 KH Annotated Anodyne O=C(O)CN1CC(=O)N2[C@@H](CC(=O)c3ccccc3N(Cc3ccccc3)C(=O)[C@H]2CC23CC4CC(CC(C4)C2)C3)C1=O ZINC000027097803 KH Annotated Anodyne CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1CC1CCCCC1 ZINC000027101191 KH Annotated Anodyne O=C(Nc1ccccc1Br)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 ZINC000027102520 KH Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](Br)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000027103701 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](Br)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000027103703 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Br)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000027103707 KH Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](Br)[C@@H](N=[N+]=[N-])[C@@H](C)O1 ZINC000027103710 KH Annotated Reactive O=C(Nc1cccc(Br)c1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 ZINC000027104691 KH Annotated Bother O=C(Nc1ccc(Br)cc1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 ZINC000027105087 KH Annotated Bother CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1CC1CCCCCC1 ZINC000027108177 KH Annotated Anodyne CCOC(=O)[C@@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@@H]4C(=O)OCC)sc3cc2s1 ZINC000027109724 KH Annotated Anodyne CCOC(=O)[C@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@@H]4C(=O)OCC)sc3cc2s1 ZINC000027109726 KH Annotated Anodyne CC1(C)O[C@@H]2O[C@@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@@H]34)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000027109740 KH Annotated Reactive CC1(C)O[C@H]2[C@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@@H]34)O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 ZINC000027109742 KH Annotated Reactive CC1(C)O[C@@H]2O[C@H](COC(=S)SSC(=S)OC[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]4OC(C)(C)O[C@@H]34)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000027109744 KH Annotated Reactive CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=S)SSC(=S)OC[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]13)O[C@@H]1OC(C)(C)O[C@@H]21 ZINC000027109746 KH Annotated Reactive CCOC(=O)CN(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F ZINC000027110080 KH Annotated Anodyne NC(=O)c1ccc(CO[C@@H](COCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C(N)=O)cc2)cc1 ZINC000027179641 KH Annotated Anodyne NC(=O)c1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C(N)=O)cc2)cc1 ZINC000027179647 KH Annotated Anodyne NC(=O)c1ccc(CO[C@@H](COCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C(N)=O)cc2)cc1 ZINC000027179653 KH Annotated Anodyne C=CCO[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027181447 KH 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)C(C)C ZINC000027181452 KH Annotated Mild C=CCO[C@@H]1[C@H](OC(=O)C(C)C)[C@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027181457 KH 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)C(C)C ZINC000027181461 KH Annotated Mild COc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21 ZINC000027186673 KH Annotated Anodyne COc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12 ZINC000027186680 KH Annotated Anodyne COc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21 ZINC000027186688 KH Annotated Anodyne COc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000027186697 KH Annotated Anodyne Cc1cc2oc(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21 ZINC000027187425 KH Annotated Anodyne Cc1cc2oc(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12 ZINC000027187433 KH Annotated Anodyne Cc1cc2oc(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21 ZINC000027187439 KH Annotated Anodyne Cc1cc2oc(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000027187445 KH Annotated Anodyne Cc1cc(N)cc(C)c1[S@@](=O)CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21 ZINC000027187875 KH Annotated Anodyne Cc1cc(N)cc(C)c1[S@](=O)CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21 ZINC000027187882 KH Annotated Anodyne Cc1cc(N)cc(C)c1[S@@](=O)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 ZINC000027187889 KH Annotated Anodyne Cc1cc(N)cc(C)c1[S@](=O)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 ZINC000027187896 KH Annotated Anodyne COc1cc2nc3c(c4c2c(c1OC)N(C(C)=O)CC4)CCc1cc(OCCCN2CCN(C)CC2)ccc1-3 ZINC000027188394 KH Annotated Anodyne Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21 ZINC000027188867 KH Annotated Anodyne Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12 ZINC000027188874 KH Annotated Anodyne Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21 ZINC000027188878 KH Annotated Anodyne Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000027188885 KH Annotated Anodyne CC1(C)OC[C@@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=S)SSC(=S)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)O1 ZINC000027189173 KH Annotated Reactive CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=S)SSC(=S)O[C@@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]32)O1 ZINC000027189180 KH Annotated Reactive CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=S)SSC(=S)O[C@@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]32)O1 ZINC000027189187 KH Annotated Reactive CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=S)SSC(=S)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]32)O1 ZINC000027189196 KH Annotated Reactive COC(=O)CNC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027189987 KH Annotated Anodyne COC(=O)CNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027189993 KH Annotated Anodyne COC(=O)CNC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027189997 KH Annotated Anodyne COC(=O)CNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027190003 KH Annotated Anodyne C=CCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027190523 KH Annotated Mild CCCC(=O)O[C@@H]1[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H]1OC ZINC000027191708 KH Annotated Mild O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21 ZINC000027191749 KH Annotated Anodyne O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12 ZINC000027191756 KH Annotated Anodyne O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21 ZINC000027191763 KH Annotated Anodyne O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000027191770 KH Annotated Anodyne C=CCO[C@@H]1[C@H](OC(=O)CC)[C@@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027192506 KH 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)CC ZINC000027192512 KH Annotated Mild C=CCO[C@@H]1[C@H](OC(=O)CC)[C@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027192518 KH 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)CC ZINC000027192522 KH Annotated Mild Cc1ccc(O)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21 ZINC000027192657 KH Annotated Anodyne Cc1ccc(O)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12 ZINC000027192664 KH Annotated Anodyne Cc1ccc(O)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21 ZINC000027192672 KH Annotated Anodyne Cc1ccc(O)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000027192680 KH Annotated Anodyne CCNS(=O)(=O)c1cccc(-n2nc(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2O)c1 ZINC000027201809 KH Annotated Clean C[C@@H](C(=O)NC(C)(C)C)N(CC1CCCCC1)C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027202022 KH Annotated Anodyne C[C@@H](C(=O)NC(C)(C)C)N(CC1CCCCC1)C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027202029 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@@H](Cc1ccc(F)c(F)c1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000027207483 KH Annotated Anodyne O=S(=O)(/N=C(\O)c1ccc(-c2ccc(/C(O)=N/S(=O)(=O)c3ccccc3)cn2)nc1)c1ccccc1 ZINC000027212923 KH Annotated Mild Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)[C@@H](CNC(=O)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1)C(=O)O ZINC000027299705 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(CCC(CNc4nc5ccccc5[nH]4)CC3)C2)C(=O)O)c(C)c1 ZINC000027299876 KH Annotated Anodyne C[C@H]1N(C(=O)c2ccc(OCC(F)(F)C(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F ZINC000027306449 KH Annotated Anodyne COc1cc2c(cc1OCCCOc1ccc3c(c1)N=C[C@@H]1CCCN1C3=O)N=C[C@@H]1CCN[C@H]1C2=O ZINC000027310078 KH Annotated Anodyne COc1cc2c(cc1OCCCOc1ccc3c(c1)N=C[C@@H]1CCCN1C3=O)N=C[C@@H]1CCN[C@@H]1C2=O ZINC000027310083 KH Annotated Anodyne C[C@H]1N(C(=O)c2ccc(OCC(F)(F)C(F)F)cc2)C[C@H](O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F ZINC000027316048 KH Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000027318945 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000027318950 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000027318956 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000027318961 KH Annotated Mild CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027320528 KH Annotated Anodyne CCCCCC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027327275 KH Annotated Anodyne CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CC)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027328000 KH Annotated Anodyne CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027329065 KH Annotated Anodyne CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027331873 KH Annotated Anodyne CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1 ZINC000027332274 KH Annotated Anodyne O=C1c2cc(Br)c(Br)n2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F ZINC000027412462 KH Annotated Anodyne O=C1c2cc(Br)c(Br)n2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F ZINC000027412467 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(OCCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027427787 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027428121 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027428126 KH Annotated Anodyne O[C@@H](CN1CCN(CCN2CCOCC2)CC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000027441850 KH Annotated Anodyne O[C@H](CN1CCN(CCN2CCOCC2)CC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000027441857 KH Annotated Anodyne COc1cc(O)c(/C=N\CC(C)(C)CNCCNCC(C)(C)C/N=C/c2c(O)cc(OC)cc2OC)c(OC)c1 ZINC000027442406 KH Annotated Mild CC1=C[C@H](C)CC=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=CC(=O)[C@@H]1O ZINC000271776558 KH Annotated Mild CC1=C[C@H](C)CC=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=CC(=O)[C@@H]1O ZINC000271776564 KH Annotated Mild CC1=C[C@H](C)CC=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=CC(=O)[C@H]1O ZINC000271776568 KH Annotated Mild CC1=C[C@H](C)CC=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=CC(=O)[C@H]1O ZINC000271776573 KH Annotated Mild Nc1c(N=Nc2cccc([N+](=O)[O-])c2)c(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)O)=C2 ZINC000271778235 KH Annotated Mild C=CCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2ccc3ccccc3c2)[C@H]1O ZINC000027517491 KH Annotated Mild CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000027518104 KH Annotated Anodyne CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000027518105 KH Annotated Anodyne Cc1nc(SC[C@@H](O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1 ZINC000027518990 KH Annotated Anodyne Cc1nc(SC[C@H](O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2[nH]cnc2n1 ZINC000027518991 KH Annotated Anodyne CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CCP(=O)(O)O)cc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 ZINC000027518996 KH Annotated Anodyne COC(=O)CCCCCCCCc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 ZINC000027521164 KH Annotated Anodyne CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CP(=O)(O)O)cc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 ZINC000027522009 KH Annotated Anodyne CCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCC ZINC000027523321 KH Annotated Anodyne CCNCCCCNC[C@H]1C[C@@H]1CNCCCCNCCCCNC[C@@H]1C[C@@H]1CNCCCCNCCCCNC[C@@H]1C[C@@H]1CNCCCCNCC ZINC000027523322 KH Annotated Anodyne CCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCC ZINC000027523323 KH Annotated Anodyne CCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@@H]1CNCCCCNCC ZINC000027523324 KH Annotated Anodyne CCNCCCCNCCCCNCCCCNCCCCNC[C@H]1C[C@H]1CNCCCCNCCCCNCCCCNCCCCNCC ZINC000027523516 KH Annotated Anodyne CCNCCCCNCCCCNCCCCNCCCCNC[C@H]1C[C@@H]1CNCCCCNCCCCNCCCCNCCCCNCC ZINC000027523517 KH Annotated Anodyne CCNCCCCNCCCCNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCCCCNCCCCNCCCCNCC ZINC000027523518 KH Annotated Anodyne C/C(=C\c1ncc(CCCCCCCCC(=O)O)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027523770 KH Annotated Anodyne CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N[C@H](CO)[C@@H](O)c4ccccc4)nc3c2)n1 ZINC000027526451 KH Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)cc3O2)cc1O ZINC000027553174 KH Annotated Anodyne COc1ccc([C@H]2CC(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)cc3O2)cc1O ZINC000027553177 KH Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)cc3O2)cc1O ZINC000027554238 KH Annotated Anodyne COc1ccc([C@H]2CC(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)cc3O2)cc1O ZINC000027554240 KH Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5cccc(OC)c5OC)CC4)cc3O2)cc1O ZINC000027554242 KH Annotated Anodyne COc1ccc([C@H]2CC(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5cccc(OC)c5OC)CC4)cc3O2)cc1O ZINC000027554244 KH Annotated Anodyne O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OC[C@@H]2COCCOCCOCCO2)cc1)C(=O)O ZINC000027559499 KH Annotated Clean O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OC[C@H]2COCCOCCOCCO2)cc1)C(=O)O ZINC000027559501 KH Annotated Clean CCOC(=O)c1c(CS(=O)(=O)c2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 ZINC000027564247 KH Annotated Anodyne O=C1N(Cc2ccc(CO)cc2)[C@@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000027623886 KH Annotated Anodyne O=C1N(Cc2ccc(CO)cc2)[C@@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@H](COc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000027623891 KH Annotated Anodyne C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(Cl)c(OCCBr)oc(=O)c2c1 ZINC000027628991 KH Annotated Reactive CCCCCn1c(CCl)nc2c(OC)c3c(=O)n(CCCOC)c(CCl)nc3c(OC)c2c1=O ZINC000027631551 KH Annotated Reactive CN1CCN(C(=O)CCCCCC2=C(CCCCCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1 ZINC000027636506 KH Annotated Mild CCO/C(O)=C1\C(COCCNC2=NC(=O)C(C)(C)N2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027638693 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=NC(=O)C(C)(C)N2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027638700 KH 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(N)=O ZINC000027639357 KH Annotated Mild in-vitro CCO/C(O)=C1\C(COCCNc2cc(=O)[nH]cn2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027639833 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNc2cc(=O)[nH]cn2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027639839 KH Annotated Anodyne IC(I)=C(I)Cn1nnnc1Cc1ccccc1 ZINC000027641541 KH Annotated Anodyne O=[N+]([O-])c1ccc(-c2nnn(CC(I)=C(I)I)n2)cc1 ZINC000027641716 KH Annotated Bother COc1ccc(-c2nnn(CC(I)=C(I)I)n2)cc1 ZINC000027642761 KH Annotated Anodyne COc1ccc(-c2nnnn2CC(I)=C(I)I)cc1 ZINC000027644946 KH Annotated Anodyne CC(C)C[C@]1(C)N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O ZINC000027645499 KH Annotated Anodyne CCCCCc1nnn(CC(I)=C(I)I)n1 ZINC000027646074 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNc2n[nH]c(N)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl ZINC000027647349 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNc2n[nH]c(N)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl ZINC000027647354 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNc2noc(N)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027649710 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNc2noc(N)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027649715 KH Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000027650981 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNc2nc(N)n(C)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027652415 KH Annotated Anodyne CCO/C(O)=C1\C(COCCNc2nc(N)n(C)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027652419 KH Annotated Anodyne CCCCCc1nnnn1CC(I)=C(I)I ZINC000027652808 KH Annotated Anodyne Cc1nc2c(cc3c4c(cccc42)C(=O)N(CCNCCCNCCN2C(=O)c4cccc5c4c(cc4nc(C)[nH]c45)C2=O)C3=O)[nH]1 ZINC000027656917 KH Annotated Anodyne COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(=O)c(OC)ccc12 ZINC000027713079 KH Annotated Bother COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(=O)c(OC)ccc12 ZINC000027713085 KH Annotated Bother COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(=O)c(OC)ccc12 ZINC000027713091 KH Annotated Bother COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(=O)c(OC)ccc12 ZINC000027713095 KH Annotated Bother COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)/C=C/c1ccc(OC)nc1 ZINC000027733456 KH Annotated Reactive C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C(C)(C)C)n3)c(F)c2)CC1 ZINC000027735359 KH Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccco4)n3)c(F)c2)CC1 ZINC000027736568 KH Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccoc4)n3)c(F)c2)CC1 ZINC000027738526 KH Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cncs4)n3)c(F)c2)CC1 ZINC000027739222 KH Annotated Anodyne NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)c1 ZINC000027740529 KH Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccnc4)n3)c(F)c2)CC1 ZINC000027740614 KH Annotated Anodyne C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027742447 KH Annotated Anodyne COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)/C=C/c1ccc(OC)cn1 ZINC000027743350 KH Annotated Reactive CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)CCC(N)=O ZINC000027843957 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027874660 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027874667 KH Annotated Anodyne CCCS(=O)(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1 ZINC000027875328 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027875456 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027875464 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027875471 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027875479 KH Annotated Anodyne CCOC(=O)n1nc(OCCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c2ccccc21 ZINC000027896215 KH Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCCC[n+]2ccccc2)cc1 ZINC000027977635 KH Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)CC[C@@](CC)(c3ccccc3)C2=O)CC1 ZINC000027981960 KH Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)CC[C@](CC)(c3ccccc3)C2=O)CC1 ZINC000027981962 KH Annotated Anodyne O=C(CCN1CCCC[C@H]1CCO)Nc1ccc(NC(=O)CCN2CCCC[C@@H]2CCO)c2c1C(=O)c1ccccc1C2=O ZINC000027987191 KH Annotated Clean O=C(CCN1CCCC[C@@H]1CCO)Nc1ccc(NC(=O)CCN2CCCC[C@@H]2CCO)c2c1C(=O)c1ccccc1C2=O ZINC000027987198 KH Annotated Clean CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2c3cccc4cccc(c34)S2(=O)=O)CC1 ZINC000027987478 KH Annotated Anodyne COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Nc2nccs2)cc1OC ZINC000027990695 KH Annotated Anodyne CCNC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027992604 KH Annotated Anodyne CCNC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027992610 KH Annotated Anodyne O=C1c2ccccc2C(=O)N1CO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/OCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027994408 KH Annotated Mild CSCC[C@H](N)C(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027995372 KH Annotated Anodyne CSCC[C@H](N)C(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027995378 KH Annotated Anodyne COC(C)(C)[C@@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]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 ZINC000276935150 KH Annotated Anodyne C/C1=C\[C@@H](O[C@@H]2CCCCO2)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 ZINC000028000295 KH Annotated Reactive C/C1=C\[C@@H](O[C@H]2CCCCO2)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 ZINC000028000298 KH Annotated Reactive CCOC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000028001710 KH Annotated Reactive O=C(Cc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000028003110 KH Annotated Anodyne O=C(Cc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000028003115 KH Annotated Anodyne N[C@@H](CS)C(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003553 KH Annotated Mild N[C@@H](CS)C(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003557 KH Annotated Mild CNC(=S)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028005171 KH Annotated Anodyne CNC(=S)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028005174 KH Annotated Anodyne CCOC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028013419 KH Annotated Anodyne COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3cc(OS(C)(=O)=O)ccc13)CC2 ZINC000028013596 KH Annotated Anodyne O=S(=O)(NCCCCc1ccc(Cl)cc1)NS(=O)(=O)NCCCCc1ccc(Cl)cc1 ZINC000028017161 KH Annotated Anodyne CCCCS(=O)(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1 ZINC000028018914 KH Annotated Anodyne COC(=O)NCCCCCC(C)(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)OCO2 ZINC000028019645 KH Annotated Anodyne 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)c2)C[C@H]1CBr ZINC000028021630 KH 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)c2)C[C@H]1CBr ZINC000028021631 KH 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)c2)C[C@H]1CBr ZINC000028021632 KH 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)c2)C[C@H]1CBr ZINC000028021634 KH 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(OCCCN)c2)C[C@H]1CBr ZINC000028021635 KH 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(OCCCN)c2)C[C@H]1CBr ZINC000028021636 KH 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(OCCCN)c2)C[C@H]1CBr ZINC000028021638 KH 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(OCCCN)c2)C[C@H]1CBr ZINC000028021642 KH Annotated Reactive COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1 ZINC000028023116 KH Annotated Mild CSc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028086171 KH Annotated Anodyne C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)O ZINC000028086207 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)O ZINC000028086213 KH Annotated Mild COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cncc3cc(OC)c(OC)cc13)CC2 ZINC000028086643 KH Annotated Anodyne COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1 ZINC000028090911 KH Annotated Mild Cc1nc2cnccc2n1CN1CCN(S(=O)(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1 ZINC000028092120 KH Annotated Anodyne COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)c(OCC(=O)OC(C)(C)C)c1)C3=CC2=O ZINC000028094413 KH Annotated Mild COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@@H]2OC(=O)N(C)C)N(C(=O)/C=C/c2ccc(OC)c(OCC(=O)O)c2)C[C@H]1CBr ZINC000028094419 KH Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@H]2OC(=O)N(C)C)N(C(=O)/C=C/c2ccc(OC)c(OCC(=O)O)c2)C[C@H]1CBr ZINC000028094424 KH Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@@H]2OC(=O)N(C)C)N(C(=O)/C=C/c2ccc(OC)c(OCC(=O)O)c2)C[C@H]1CBr ZINC000028094430 KH Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@H]2OC(=O)N(C)C)N(C(=O)/C=C/c2ccc(OC)c(OCC(=O)O)c2)C[C@H]1CBr ZINC000028094436 KH Annotated Reactive CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccnc3cc(C(F)(F)F)ccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028099056 KH Annotated Anodyne O=C(O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000028102377 KH Annotated Reactive O/N=C(/CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000028102757 KH 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(C)=O)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O ZINC000028103125 KH Annotated Mild COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccc1Cl)N(C)[C@@H]2c1ccccc1Cl ZINC000028103269 KH Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028105076 KH Annotated Bother O=S(=O)(NCCc1cccc(SC(F)(F)F)c1)NS(=O)(=O)NCCc1cccc(SC(F)(F)F)c1 ZINC000028105882 KH Annotated Anodyne COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@@H]2OC(=O)N2CCN(CC(=O)NC(C)C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028107485 KH Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@H]1C(=C[C@H]2OC(=O)N2CCN(CC(=O)NC(C)C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028107489 KH Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@@H]2OC(=O)N2CCN(CC(=O)NC(C)C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028107495 KH Annotated Reactive COC(=O)c1c(C)[nH]c2c1[C@@H]1C(=C[C@H]2OC(=O)N2CCN(CC(=O)NC(C)C)CC2)N(C(=O)/C=C/c2ccc(OC)cc2)C[C@H]1CBr ZINC000028107503 KH Annotated Reactive CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)n(CC)c1=O ZINC000028108419 KH Annotated Anodyne O=C1CCc2c(OC[C@@H](O)CNC3CCN(c4ccc(/C=C5\SC(N6CCCCC6)=NC5=O)cc4)CC3)ccc(O)c2N1 ZINC000028109158 KH Annotated Clean O=C1O[C@@H](Cn2cc(C=C(Br)Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 ZINC000028112989 KH Annotated Anodyne O=c1[nH]nc(O)c2cc3c(I)cc4c(c3c(-c3ccc5c(c3)OCO5)c12)OCO4 ZINC000028113145 KH Annotated Bother CC(C)(c1nc(-c2ccccc2)c(C(=O)OCCO)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028117369 KH Annotated Anodyne CC(C)CN(CC(=O)NN(Cc1ccccc1)c1cnccn1)NC(=O)Cc1cccc(Br)c1 ZINC000028121542 KH Annotated Reactive O=S(=O)(N[C@H]1[C@H]2CC[C@@H]1Cc1ccc(OCCN3CCC(O)CC3)cc1C2)c1ccc(Cl)s1 ZINC000028122758 KH Annotated Anodyne O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1 ZINC000028122765 KH Annotated Anodyne CCOC(=O)c1ccc(N(/C=N/c2ccn([C@@H]3CS[C@@H](CO)O3)c(=O)n2)c2ccc(C(=O)OCC)cc2)cc1 ZINC000028219966 KH Annotated Mild CCOC(=O)c1ccc(N(/C=N/c2ccn([C@H]3CS[C@@H](CO)O3)c(=O)n2)c2ccc(C(=O)OCC)cc2)cc1 ZINC000028219972 KH Annotated Mild CCOC(=O)c1ccc(N(/C=N/c2ccn([C@@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(C(=O)OCC)cc2)cc1 ZINC000028219976 KH Annotated Mild CCOC(=O)c1ccc(N(/C=N/c2ccn([C@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(C(=O)OCC)cc2)cc1 ZINC000028219980 KH Annotated Mild COc1cc(/C=N/NC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc([N+](=O)[O-])c1O ZINC000028228248 KH Annotated Reactive COC(=O)[C@]1(C)Nc2c(OC(=O)N(C)C)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)/C=C/c1ccc(OC)cc1 ZINC000028228303 KH Annotated Reactive O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)NNC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000028228621 KH Annotated Reactive COC(=O)[C@@H]1C(/C=N/c2cncnc2N)=Cc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000028228651 KH Annotated Mild COC(=O)[C@@H]1C(/C=N/c2cncnc2N)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000028228655 KH Annotated Mild COc1cc(NC(=O)NNC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc(OC)c1 ZINC000028228813 KH Annotated Reactive CN(C)c1ccc(NC(=S)NNC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 ZINC000028228873 KH Annotated Reactive COC(=O)[C@@]1(C)C(=O)c2c3c(cc(O)c2N1C(=O)N(C)C)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CBr ZINC000028229329 KH Annotated Reactive COc1cc(/C=N/NC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc(O)c1OC ZINC000028230561 KH Annotated Reactive Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1 ZINC000028236972 KH Annotated Anodyne CSc1ccc2c(c1Cl)CN(S(=O)(=O)NS(=O)(=O)N1CCc3ccc(SC)c(Cl)c3C1)CC2 ZINC000028241759 KH Annotated Anodyne Cn1cc(NC(=O)c2cc3cc4c(cc3s2)OCO4)cc1-c1nc2cc(C(=O)NCCN3CCOCC3)ccc2[nH]1 ZINC000028253970 KH Annotated Anodyne CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(/N=C(\N)Nc4ccccc4)n3)ccc2O)CC1 ZINC000028256230 KH Annotated Mild COc1cc(C)ccc1S(=O)(=O)/N=C(\O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 ZINC000028258130 KH Annotated Mild COc1cc(C)ccc1S(=O)(=O)/N=C(\O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 ZINC000028258137 KH Annotated Mild COC(=O)CN1CCOCCOCCOCCOc2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc21 ZINC000028334616 KH Annotated Bother CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCCN(CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028341849 KH Annotated Anodyne COC(=O)CN1CCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21 ZINC000028342575 KH Annotated Bother COC(=O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21 ZINC000028342582 KH Annotated Bother COC(=O)CN1CCOCCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21 ZINC000028342589 KH Annotated Bother Cn1cncc1CN1C[C@@H](N(Cc2ccsc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000028346043 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccsc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000028346049 KH Annotated Mild CC(C)(C)OC(=O)NCCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028351397 KH Annotated Mild CC(C)(C)OC(=O)NCCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028351405 KH Annotated Mild CC(C)(C)OC(=O)NCCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000028351413 KH Annotated Mild CC(C)(C)OC(=O)NCCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000028351418 KH Annotated Mild COC(=O)c1[nH]c2c(O)cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)c(CCCl)c2c1C(=O)OC ZINC000028352351 KH Annotated Reactive CCCCN1C(=O)N(Cc2cccc(C(=N)NO)c2)[C@H](Cc2ccccc2)[C@H](O)CN1S(=O)(=O)c1cccc(OC)c1 ZINC000028360358 KH Annotated Anodyne ClC1=C[C@@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCC4)CC3)[C@@H]2C=C1 ZINC000028363117 KH Annotated Mild ClC1=C[C@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCC4)CC3)[C@@H]2C=C1 ZINC000028363125 KH Annotated Mild COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccc(O)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028370303 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccc(O)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028370309 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cnccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028370349 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3cnccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028370356 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccc(NS(C)(=O)=O)cc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028372662 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccc(NS(C)(=O)=O)cc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028372669 KH Annotated Anodyne COc1cc2c(cc1OCCNC(=O)c1cccc3c(=O)c4ccccc4[nH]c13)N=C[C@@H]1CCCN1C2=O ZINC000028376729 KH Annotated Bother COc1ccc(N([C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000028379041 KH Annotated Anodyne COc1ccc(N([C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000028379048 KH Annotated Anodyne COc1ccc(N(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028379054 KH Annotated Mild COc1ccc(N(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028379061 KH Annotated Mild O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@H](O)CN1CCN(CCO)CC1 ZINC000028385377 KH Annotated Anodyne O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@@H](O)CN1CCN(CCO)CC1 ZINC000028385383 KH Annotated Anodyne O=C(Nc1cccc(C(=O)O)c1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2C(F)(F)F)cn1 ZINC000028386358 KH Annotated Anodyne O=C(CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)N1CCN(CCOCCO)CC1 ZINC000028386888 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ncccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028387687 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ncccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028387692 KH Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3cccc(O)c3)c3cc(F)cc(F)c3)CC2)cc1 ZINC000028388862 KH Annotated Anodyne O=C(CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)N1CCN(CCO)CC1 ZINC000028389314 KH Annotated Anodyne COc1ccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)O)c(O)nc4cc3C(F)(F)F)cn2)cc1 ZINC000028390303 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cc(C(=O)O)ccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028390700 KH Annotated Anodyne COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3cc(C(=O)O)ccc3c(=O)n2N2CCN(C)CC2)c1 ZINC000028390705 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cccc(F)c3c(=O)n2N2CCN(C)CC2)c(OC)n1 ZINC000028391205 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3cccc(F)c3c(=O)n2N2CCN(C)CC2)c(OC)n1 ZINC000028391211 KH Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3cccc(O)c3)c3cccc(F)c3)CC2)cc1 ZINC000028391518 KH Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NCCCC3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000028392537 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NCCCC3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000028392543 KH Annotated Anodyne CS(=O)(=O)c1ccc([C@@H](CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1 ZINC000028465106 KH Annotated Anodyne CS(=O)(=O)c1ccc([C@H](CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1 ZINC000028465111 KH Annotated Anodyne COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(OC)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O ZINC000028465867 KH Annotated Anodyne NS(=O)(=O)c1ccc(CNC(=S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1 ZINC000028468385 KH Annotated Mild COCCOCCOC(=O)OC[n+]1ccc(/N=C(/NC#N)NCCCCCCOc2ccc(Cl)cc2)cc1 ZINC000028470095 KH Annotated Mild COCCOCCOCCOC(=O)OC[n+]1ccc(/N=C(/NC#N)NCCCCCCOc2ccc(Cl)cc2)cc1 ZINC000028470291 KH Annotated Mild C=CCN1C(=O)NC(c2ccc(I)cc2)(c2ccc(I)cc2)C1=O ZINC000028471252 KH Annotated Mild CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2cccc(N3CCOCC3)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028472877 KH Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2cccc(N3CCOCC3)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028472880 KH Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@@H](CO)[C@@H](F)[C@H](O)[C@@H]1O ZINC000028473208 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@@H]1O ZINC000028473211 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@H]1O[C@@H](CO)[C@@H](F)[C@H](O)[C@@H]1O ZINC000028473214 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@@H]1O ZINC000028473216 KH Annotated Bother CC(=O)c1ccc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccc(C(C)=O)c(C(C)=O)c2)cc1C(C)=O ZINC000028474209 KH Annotated Anodyne CS(=O)(=O)c1cncc([C@@H](CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1 ZINC000028475421 KH Annotated Anodyne CS(=O)(=O)c1cncc([C@H](CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1 ZINC000028475424 KH Annotated Anodyne CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c1=O ZINC000028475735 KH Annotated Anodyne O=C(O)c1c(F)c(F)c(N(CCI)CCI)c(F)c1F ZINC000028476129 KH Annotated Reactive COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H]2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1 ZINC000028478309 KH Annotated Anodyne COC(=O)C(C)(C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1 ZINC000028520351 KH Annotated Anodyne COC(=O)C(C)(C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1 ZINC000028520353 KH Annotated Anodyne C[C@@H](CNCCCCCCNC[C@@H](C)CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O ZINC000028522885 KH Annotated Anodyne C[C@H](CNCCCCCCNC[C@@H](C)CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O ZINC000028522886 KH Annotated Anodyne C[C@@H](CNCCCCCCNC[C@H](C)CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O ZINC000028522887 KH Annotated Anodyne O=S(=O)(O)CCCN1/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)C=Cc2ccccc21 ZINC000028523657 KH Annotated Clean Cc1ccc2c(c1)C(=O)N(C[C@@H](C)CNCCCCCCNCCCN1C(=O)c3ccccc3C1=O)C2=O ZINC000028523713 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N(C[C@H](C)CNCCCCCCNCCCN1C(=O)c3ccccc3C1=O)C2=O ZINC000028523714 KH Annotated Anodyne C=C1CCC[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 ZINC000028524086 KH Annotated Mild O=C1O[C@@H](CNC(=S)OCC(F)(F)C(F)F)CN1c1ccc(-n2nnc3ccccc32)c(F)c1 ZINC000028524187 KH Annotated Anodyne CNC(=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(OC)O3)C(C)=CC[C@@H]2C(C)C ZINC000028524218 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)N(CCO)CCC3)cc1 ZINC000028525569 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCO)CCC3)cc1 ZINC000028525570 KH Annotated Anodyne C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O ZINC000028525665 KH Annotated Anodyne C[C@@H](OCc1ccccc1)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O ZINC000028525666 KH Annotated Anodyne C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F ZINC000028527369 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000028528288 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000028528289 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000028528706 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000028528707 KH Annotated Anodyne CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCCS1)C(C)C ZINC000028529046 KH Annotated Anodyne CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCCS1)C(C)C ZINC000028529049 KH Annotated Anodyne CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028529152 KH Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028529154 KH Annotated Reactive Cc1oc2nc1C(=O)N[C@@H](C)c1nc(co1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)c1nc-2cs1 ZINC000028530273 KH Annotated Anodyne C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530353 KH Annotated Mild C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530355 KH Annotated Mild C=C(Br)C(=O)Nc1ccc2[nH]c(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530357 KH Annotated Mild C=C(Br)C(=O)Nc1ccc2[nH]c(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530360 KH Annotated Mild COc1c(Cl)cc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1 ZINC000028530597 KH Annotated Anodyne C=C(Br)C(=O)Nc1ccc2c(c1)cc(C(=O)NCCNC(=O)c1cc(OC[C@@]3(c4ccccc4)CC(=C)C(=O)O3)nn1C)n2C ZINC000028530835 KH Annotated Mild C=C(Br)C(=O)Nc1ccc2c(c1)cc(C(=O)NCCNC(=O)c1cc(OC[C@]3(c4ccccc4)CC(=C)C(=O)O3)nn1C)n2C ZINC000028530838 KH Annotated Mild C=C1[C@@H]2CC[C@H]3[C@@]4(C)[C@H](C[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@]3(C2)[C@@H]1OC(C)=O)[C@](C)(C(=O)OC)CC[C@H]4OC(C)=O ZINC000028537158 KH Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)[C@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@@H]4C[C@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@]3(C2)[C@@H]1OC(C)=O ZINC000028537168 KH Annotated Mild COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5[C@H](OC)c1cc2c(c(O)c1-4)C(=O)N(C)[C@@H](OC)[C@H]2O ZINC000028539646 KH Annotated Bother COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCCCN3CCOCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O ZINC000028564312 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)NCc1ccccc1 ZINC000028566818 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)NCc1ccccc1 ZINC000028566820 KH Annotated Anodyne CCOCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028567052 KH Annotated Anodyne CCOCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028567054 KH Annotated Anodyne CC(C)(C)c1nc(N2CCN(CCCCn3ccc(N4CCCCC4)nc3=O)CC2)cc(C(F)(F)F)n1 ZINC000028567910 KH Annotated Anodyne CS(=O)(=O)NC[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000028568261 KH Annotated Anodyne CS(=O)(=O)NC[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000028568262 KH Annotated Anodyne O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2 ZINC000028568424 KH Annotated Anodyne CN(C)C(=O)CCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028569113 KH Annotated Anodyne CN(C)C(=O)CCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028569114 KH Annotated Anodyne COCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028569180 KH Annotated Anodyne COCCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 ZINC000028569181 KH Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)c4cccs4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028569504 KH Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000028569902 KH Annotated Clean CC(C)CCn1c(Cn2c(=O)n(Cc3ccccc3C(=O)N[C@@H](CC(=O)O)C(=O)O)c3ccccc32)nc2ccccc21 ZINC000028569974 KH Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)c4ccco4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028570324 KH Annotated Mild COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)c4ccccn4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028570325 KH Annotated Mild COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)c4ccco4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028570584 KH Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4cccc5ccccc45)CC3)c(F)c2)C(=O)O1 ZINC000028571565 KH Annotated Mild CC(C)(CN1CN(CCCCC(=O)O)CSC1=S)CN1CN(CCCCC(=O)O)CSC1=S ZINC000028571592 KH Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)c4ccc([N+](=O)[O-])cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028572090 KH Annotated Mild O=C1c2c(n(CC3CCNCC3)c3ccccc23)[C@H](Oc2ccc(Cl)cc2)C[C@H]1N1CCN(CCO)CC1 ZINC000028572483 KH Annotated Anodyne O=C1c2c(n(CC3CCNCC3)c3ccccc23)[C@H](Oc2ccc(Cl)cc2)C[C@@H]1N1CCN(CCO)CC1 ZINC000028572484 KH Annotated Anodyne CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1 ZINC000028604062 KH Annotated Mild O=C(CN1CCSCC1)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000028604431 KH Annotated Clean CC(=O)O/C=N/C(=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)/N=C/OC(C)=O ZINC000028638938 KH Annotated Mild CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CCCN)C(=O)O)c2nccc(CC)c12 ZINC000028640593 KH Annotated Clean CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2nccc(CC)c12 ZINC000028641960 KH Annotated Clean CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c2nccc(CC)c12 ZINC000028642143 KH Annotated Clean CCN1CC[C@@H](N(CC)c2cc(OC)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)C1 ZINC000028642423 KH Annotated Anodyne CCN1CC[C@H](N(CC)c2cc(OC)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)C1 ZINC000028642425 KH Annotated Anodyne CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CS)C(=O)O)c2nccc(CC)c12 ZINC000028643038 KH Annotated Mild O=C1O/C(=C\Cn2cc(/C=C/Br)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000028643255 KH Annotated Anodyne CCNCCCCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCCCCNCC ZINC000028643818 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)NCC(=O)O)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028643859 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)NCC(=O)O)(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000028643863 KH Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(C)C3=C(C[C@H]2O)[C@@H]2C[C@H](Cl)[C@]4(O)[C@@H](O)C=CC(=O)[C@]4(C)[C@H]2CC3)C1 ZINC000028644834 KH Annotated Anodyne C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000028645072 KH Annotated Anodyne C[C@@H]1c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2C[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCN(C)CC3)[C@H](O)[C@@H]12 ZINC000028645075 KH Annotated Anodyne CO/C=C\[C@@H](C(=O)OC)c1ccccc1CSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1 ZINC000028647680 KH Annotated Anodyne CO/C=C\[C@H](C(=O)OC)c1ccccc1CSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1 ZINC000028647683 KH Annotated Anodyne CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 ZINC000028656241 KH Annotated Bother COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C ZINC000028702023 KH Annotated Anodyne 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)CC(C)C)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000028703379 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCNCC2)c(OC)c1 ZINC000028705585 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCNCC2)c(OC)c1 ZINC000028705588 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C=O)CC2)c(OC)c1 ZINC000028705596 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C=O)CC2)c(OC)c1 ZINC000028705599 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(N)=O)CC2)c(OC)c1 ZINC000028705614 KH Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(N)=O)CC2)c(OC)c1 ZINC000028705617 KH Annotated Anodyne COC(=O)N[C@@H](C)C(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705715 KH Annotated Anodyne COC(=O)N[C@@H](C)C(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705718 KH Annotated Anodyne COC(=O)N[C@H](C)C(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705721 KH Annotated Anodyne COC(=O)N[C@H](C)C(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705725 KH Annotated Anodyne Cc1c(O)ccc2cc(NC(=O)c3ccnc(C(=O)Nc4cc5ccc(O)c(C)c5oc4=O)c3)c(=O)oc12 ZINC000028708412 KH Annotated Anodyne O=C(Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1)C(F)(F)F ZINC000028708801 KH Annotated Anodyne CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4c(C)nn(C)c4Cl)cc3)nc21 ZINC000028708887 KH Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(=O)c3cccnc3)C(C)=C([C@@H]1C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000028709943 KH Annotated Mild CCCCC[C@@H](O)C#Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711152 KH Annotated Mild CCCCC[C@H](O)C#Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711153 KH Annotated Mild C#CCCCC#Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711154 KH Annotated Mild COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)=C[C@H](C)[C@H]1OC ZINC000028711661 KH Annotated Anodyne COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)=C[C@H](C)[C@@H]1OC ZINC000028711662 KH Annotated Anodyne COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)=C[C@@H](C)[C@H]1OC ZINC000028711663 KH Annotated Anodyne COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)=C[C@@H](C)[C@@H]1OC ZINC000028711664 KH Annotated Anodyne Oc1ccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712545 KH Annotated Mild Oc1ccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712546 KH Annotated Mild COc1cccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1O ZINC000028712547 KH Annotated Mild COc1cccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1O ZINC000028712548 KH Annotated Mild O[C@@](CN1CCN(c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000028712549 KH Annotated Mild O[C@](CN1CCN(c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000028712550 KH Annotated Mild O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712555 KH Annotated Mild O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712556 KH Annotated Mild O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000028712557 KH Annotated Mild O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000028712558 KH Annotated Mild C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000028712703 KH Annotated Mild COC(=O)[C@@H](NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1)[C@@H](C)O ZINC000028712801 KH Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000028714494 KH Annotated Anodyne N#Cc1ccccc1-c1ccc(CN2CCSC[C@H](NC(=O)c3ccc(OP(=O)(O)O)cc3)C2=O)cc1 ZINC000028756304 KH Annotated Mild COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)c(OC)c2c1-c1cc(Br)c(OC)c(OC)c1 ZINC000028756450 KH Annotated Anodyne COC(=O)c1c(C(=O)N2CCC(O)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 ZINC000028757183 KH Annotated Anodyne COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1/C=C/c1cc(OC)c(OC)c(OC)c1 ZINC000028757414 KH Annotated Anodyne COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Br)c(OC)c(OC)c1 ZINC000028757660 KH Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)O[C@@H](C)[C@H]1OC(C)=O ZINC000028757976 KH Annotated Bother CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)O[C@H](C)[C@H]1OC(C)=O ZINC000028757978 KH Annotated Bother CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O[C@@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 ZINC000028757980 KH Annotated Bother CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)O[C@@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 ZINC000028757981 KH Annotated Bother COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)ccc2c1-c1cc(Br)c(OC)c(OC)c1 ZINC000028758040 KH Annotated Anodyne CC(C)N1CCN(c2ccc(OC[C@@H](O)C[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)cc2)CC1 ZINC000028759230 KH Annotated Clean CC(C)N1CCN(c2ccc(OC[C@H](O)C[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)cc2)CC1 ZINC000028760559 KH Annotated Clean CN(C)P1(N(C)C)=N[P@](N(C)C)(N2CC2)=NP(N(C)C)(N(C)C)=N[P@](N(C)C)(N2CC2)=N1 ZINC000028762865 KH Annotated Anodyne CO[C@@H]1[C@@H](CN=[N+]=[N-])O[C@@H]2[C@H]([C@H]1O)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O ZINC000028763116 KH Annotated Clean CCCCNC(=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 ZINC000028763524 KH Annotated Mild O=c1cnn(-c2cc(Br)c(Sc3ccc([N+](=O)[O-])cc3)c(Br)c2)c(=O)[nH]1 ZINC000028763801 KH Annotated Bother COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NC3CCCC3)c(C(=O)O)c1O)CC2 ZINC000028763879 KH Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NCC(C)C)c(C(=O)O)c1O)CC2 ZINC000028763929 KH Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NC(C)(C)C)c(C(=O)O)c1O)CC2 ZINC000028763950 KH Annotated Mild CN(C)P1(N(C)C)=NP(N(C)C)(N(C)C)=N[P@@](N(C)C)(N2CC2)=N[P@](N(C)C)(N2CC2)=N1 ZINC000028764813 KH Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)N3CCCCC3)c(C(=O)O)c1O)CC2 ZINC000028765162 KH Annotated Mild NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1 ZINC000028765847 KH Annotated Anodyne CCCCOc1ccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000028766251 KH Annotated Mild CCCCOc1ccc([C@@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000028766253 KH Annotated Mild CN(C)S(=O)(=O)N1CCN(C(=O)c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1 ZINC000028768097 KH Annotated Anodyne COc1ccc([C@H](O)COCCOC[C@H](O)C#CCCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)cc1 ZINC000028768430 KH Annotated Mild COc1ccc([C@H](O)COCCOC[C@H](O)C#CCCCCCCC[C@@H]2C[C@H](CC(C)=O)C(=O)O2)cc1 ZINC000028768432 KH Annotated Mild COc1ccc([C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)cc1 ZINC000028769411 KH Annotated Mild COc1ccc([C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]2C[C@H](CC(C)=O)C(=O)O2)cc1 ZINC000028769413 KH Annotated Mild O=C(O)C[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cc(Cl)cc(Cl)c1 ZINC000028771810 KH Annotated Anodyne O=C(O)C[C@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cc(Cl)cc(Cl)c1 ZINC000028771813 KH Annotated Anodyne CN(CCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000028814933 KH Annotated Mild CN(CCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000028814935 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814956 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814958 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814978 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814980 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CCn2ccc3ccccc32)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815047 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CCn2ccc3ccccc32)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815049 KH Annotated Mild C/C=C/C=C\C=C\CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815069 KH Annotated Mild C/C=C/C=C\C=C\CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815070 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815072 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815074 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815076 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815078 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CCc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815084 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CCc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815086 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CCc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815088 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CCc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815090 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2cccc(-n3cccn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815105 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2cccc(-n3cccn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815107 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2cccc3nsnc23)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815121 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2cccc3nsnc23)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815123 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815278 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815280 KH Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccccc2C(F)(F)F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815290 KH Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccccc2C(F)(F)F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815292 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccc3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815378 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccc3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815380 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2cc3nsnc3cc2Cl)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815389 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2cc3nsnc3cc2Cl)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815391 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ncoc2-c2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815403 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ncoc2-c2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815405 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815432 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815434 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)C(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815462 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)C(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815464 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)CC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815466 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)CC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815468 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)C3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815478 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)C3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815480 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815500 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815502 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)c3cccs3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815516 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)c3cccs3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815518 KH Annotated Mild CC(C)OC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815536 KH Annotated Mild CC(C)OC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815538 KH Annotated Mild CC(C)COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815540 KH Annotated Mild CC(C)COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815542 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)OCC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815544 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)OCC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815546 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)NC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815585 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)NC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815587 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)N3CCCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815596 KH Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)N3CCCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815598 KH Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc(F)c2)CC1 ZINC000028815668 KH Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc(F)c2)CC1 ZINC000028815670 KH Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3cccnc23)CC1 ZINC000028815682 KH Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3cccnc23)CC1 ZINC000028815684 KH Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2sccc2C)CC1 ZINC000028815703 KH Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2sccc2C)CC1 ZINC000028815705 KH Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cc(C)cs2)CC1 ZINC000028815708 KH Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cc(C)cs2)CC1 ZINC000028815710 KH Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000028815765 KH Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000028815767 KH Annotated Mild O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1 ZINC000028815776 KH Annotated Reactive CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815784 KH Annotated Reactive Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815855 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815856 KH Annotated Mild COc1ccc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815858 KH Annotated Mild COc1ccc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815860 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)Cc2cc(C#N)ccc21 ZINC000028815869 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)Cc2cc(C#N)ccc21 ZINC000028815871 KH Annotated Mild Cc1cscc1S(=O)(=O)N(Cc1ccc(S(C)(=O)=O)cc1)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815874 KH Annotated Mild Cc1cscc1S(=O)(=O)N(Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815876 KH Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2cccc(F)c2)Cc2cc(C#N)ccc21 ZINC000028815878 KH Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2cccc(F)c2)Cc2cc(C#N)ccc21 ZINC000028815880 KH Annotated Mild Cc1c(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815914 KH Annotated Mild Cc1c(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815916 KH Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3Cc3ccccc3)C2)c1 ZINC000028815984 KH Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3Cc3ccccc3)C2)c1 ZINC000028815986 KH Annotated Mild C=CCN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816008 KH Annotated Mild C=CCN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816010 KH Annotated Mild Cn1cnc(CN2C[C@@H](N(CCNC(=O)OC(C)(C)C)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816047 KH Annotated Anodyne Cn1cnc(CN2C[C@H](N(CCNC(=O)OC(C)(C)C)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816049 KH Annotated Anodyne Cn1cnc(CN2C[C@@H](N(CCn3cccc3)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816059 KH Annotated Anodyne Cn1cnc(CN2C[C@H](N(CCn3cccc3)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816061 KH Annotated Anodyne Cc1oncc1CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816066 KH Annotated Anodyne Cc1oncc1CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816068 KH Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2c1 ZINC000028817461 KH Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2c1 ZINC000028817462 KH Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3Cl)SCC(=O)N5)C4)c2n1 ZINC000028817471 KH Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3Cl)SCC(=O)N5)C4)c2n1 ZINC000028817473 KH Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3Br)SCC(=O)N5)C4)c2n1 ZINC000028817477 KH Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3Br)SCC(=O)N5)C4)c2n1 ZINC000028817478 KH Annotated Anodyne CCOC(=O)c1cc2c(cc1C(=O)N[C@@H]1CCc3nn(-c4ccnc5ccc(OC)cc45)cc3C1)NC(=O)CS2 ZINC000028817508 KH Annotated Anodyne CCOC(=O)c1cc2c(cc1C(=O)N[C@H]1CCc3nn(-c4ccnc5ccc(OC)cc45)cc3C1)NC(=O)CS2 ZINC000028817510 KH Annotated Anodyne O=C([C@@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1 ZINC000028817856 KH Annotated Anodyne COC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2)cc1 ZINC000028819837 KH Annotated Anodyne COC(=O)[C@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2)cc1 ZINC000028819839 KH Annotated Anodyne COC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2F)cc1 ZINC000028819854 KH Annotated Anodyne COC(=O)[C@H](C)Oc1ccc(Oc2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)n2C(=O)Nc2ccccc2F)cc1 ZINC000028819855 KH Annotated Anodyne CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NC(=O)CN ZINC000028823608 KH Annotated Mild COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccc(F)cc2)N1C(=O)OC ZINC000028823725 KH Annotated Anodyne COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccccc2F)N1C(=O)OC ZINC000028823726 KH Annotated Anodyne COc1cc2c(c(OC)c1OC)C(=O)[C@]1(OC)C=C[C@H]2N(C(=O)OCC(C)C)N1C(=O)OCC(C)C ZINC000028823738 KH Annotated Anodyne CN(c1cc2cc(n1)N(Cc1ccccc1)CCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O ZINC000028824410 KH Annotated Anodyne CC[C@H](Cc1ccc2[nH]c(C(=O)NCc3c(OC)cccc3OC)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1 ZINC000028825094 KH Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1ccc(N)cc1)C2 ZINC000028825694 KH Annotated Anodyne CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)N[C@H](C(=O)OC)C(C)C)s1 ZINC000028827404 KH Annotated Anodyne CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)N[C@H](C(=O)OC)C(C)C)s1 ZINC000028827405 KH Annotated Anodyne COC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@H](c1ccc(O)c(OC)c1)O2 ZINC000028862513 KH Annotated Clean COC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000028862515 KH Annotated Clean COC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@H](c1ccc(O)c(OC)c1)O2 ZINC000028862517 KH Annotated Clean COC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000028862519 KH Annotated Clean CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(CCc1c[nH]c3ccccc13)C2 ZINC000028863566 KH Annotated Anodyne Cc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028863568 KH Annotated Anodyne Cc1ccccc1CN1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1 ZINC000028864135 KH Annotated Anodyne CN1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@@H]1c1ccccc1 ZINC000028867513 KH Annotated Bother COc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)CC1 ZINC000028867622 KH Annotated Bother CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCC(O)(c4ccc(Cl)cc4)CC3)nc21 ZINC000028868171 KH Annotated Bother CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2C(C)(C)C ZINC000028868354 KH Annotated Bother CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2C(C)(C)C ZINC000028868357 KH Annotated Bother CCCN(C(=O)[C@@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(N)cc2)C1=O ZINC000028869594 KH Annotated Clean CCCN(C(=O)[C@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(N)cc2)C1=O ZINC000028869598 KH Annotated Clean CCCN(C(=O)[C@@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(N)cc2)C1=O ZINC000028869602 KH Annotated Clean CCCN(C(=O)[C@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(N)cc2)C1=O ZINC000028869606 KH Annotated Clean COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CNCCN3)=NN[C@@H]2CCc2c[nH]c3ccccc23)c(OC)c1 ZINC000028870847 KH Annotated Anodyne COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CNCCN3)=NN[C@H]2CCc2c[nH]c3ccccc23)c(OC)c1 ZINC000028870851 KH Annotated Anodyne COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCN3)=NN[C@@H]2CCc2c[nH]c3ccccc23)c(OC)c1 ZINC000028870855 KH Annotated Anodyne COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCN3)=NN[C@H]2CCc2c[nH]c3ccccc23)c(OC)c1 ZINC000028870859 KH Annotated Anodyne CS(=O)(=O)c1ccc(/C=C(/C(=O)OCO/N=[N+](/[O-])N2CCCC2)c2cccc(Br)c2)cc1 ZINC000028872661 KH Annotated Clean O=C(SC[C@@H](CN1CCCC1)SS[C@@H](CSC(=O)N1CCOCC1)CN1CCCC1)N1CCOCC1 ZINC000028872687 KH Annotated Reactive O=C(SC[C@H](CN1CCCC1)SS[C@@H](CSC(=O)N1CCOCC1)CN1CCCC1)N1CCOCC1 ZINC000028872692 KH Annotated Reactive O=C(SC[C@H](CN1CCCC1)SS[C@H](CSC(=O)N1CCOCC1)CN1CCCC1)N1CCOCC1 ZINC000028872702 KH Annotated Reactive O=C(SC[C@@H](CN1CCOCC1)SS[C@@H](CSC(=O)N1CCCC1)CN1CCOCC1)N1CCCC1 ZINC000028872801 KH Annotated Reactive O=C(SC[C@H](CN1CCOCC1)SS[C@@H](CSC(=O)N1CCCC1)CN1CCOCC1)N1CCCC1 ZINC000028872807 KH Annotated Reactive O=C(SC[C@H](CN1CCOCC1)SS[C@H](CSC(=O)N1CCCC1)CN1CCOCC1)N1CCCC1 ZINC000028872817 KH Annotated Reactive O=C(NN1CCCCC1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Br)cc2)=C1 ZINC000028876199 KH Annotated Anodyne CC(C)=CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882575 KH Annotated Mild CC(C)=CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882581 KH Annotated Mild C[C@]1(CC=C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882601 KH Annotated Mild C[C@@]1(CCC2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882667 KH Annotated Mild C[C@]1(CCC2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882673 KH Annotated Mild Cc1c(Cl)ccc2c1NC(=O)C2(c1ccc(NS(C)(=O)=O)cc1)c1ccc(NS(C)(=O)=O)cc1 ZINC000028883971 KH 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 ZINC000028897441 KH Annotated Anodyne Cc1occc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 ZINC000028898266 KH Annotated Anodyne C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)C2CCCCC2)cc1 ZINC000028898277 KH Annotated Anodyne C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)NC(C)(C)C)cc1 ZINC000028898890 KH Annotated Anodyne O=S(=O)(c1ccccc1)N1CCC(c2nc3n(n2)S(=O)(=O)c2ccccc2N3c2ccccc2)CC1 ZINC000028948542 KH Annotated Anodyne Cc1cc(C(=O)NC[C@H]2CN(c3cc(F)c4c(c3)CCCc3c(-c5cc(C)on5)n[nH]c3-4)C(=O)O2)no1 ZINC000028949332 KH Annotated Anodyne CCCN(c1cc2cc(c1)C(=O)N[C@@H](CC)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O ZINC000028950002 KH Annotated Anodyne CCCN(c1cc2cc(c1)C(=O)N[C@@H](C1CC1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O ZINC000028950025 KH Annotated Anodyne O=C(NNC1=NS(=O)(=O)c2ccccc2N1c1ccccc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000028951318 KH Annotated Reactive O=C(NNC1=NS(=O)(=O)c2ccccc2N1c1ccccc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000028951361 KH Annotated Reactive CC(C)CCn1c(Cn2c(=O)n(CC(=O)OC(C)(C)C)c3ccccc32)nc2cc(/C(N)=N\O)ccc21 ZINC000028952230 KH Annotated Mild Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1 ZINC000028952430 KH Annotated Anodyne CCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C ZINC000028952444 KH Annotated Anodyne CCCC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953526 KH Annotated Anodyne CCCC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953529 KH Annotated Anodyne CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953533 KH Annotated Anodyne CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953536 KH Annotated Anodyne CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953538 KH Annotated Anodyne O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Br)s2)C1 ZINC000028955932 KH Annotated Anodyne O=C(C1CCN(c2ccncc2)CC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Br)s2)C1 ZINC000028955935 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/C4CCCCC4)CC3)c(F)c2)C(=O)O1 ZINC000028958900 KH 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)c2cccnc21 ZINC000028962264 KH Annotated Mild CC(=O)NCCN(CC(N)=O)C(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1 ZINC000028965167 KH Annotated Anodyne CC(=O)NCCN(CC(N)=O)C(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1 ZINC000028965172 KH Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c3)oc2c1 ZINC000028966418 KH Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(=O)CCCCCN)c3)oc2c1 ZINC000028966512 KH Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(=O)c4ccc(N)cc4)c3)oc2c1 ZINC000028966521 KH Annotated Anodyne COC(=O)c1csc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)c1OC ZINC000028969374 KH Annotated Anodyne CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C ZINC000028972718 KH Annotated Anodyne CC[C@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C ZINC000028972723 KH Annotated Anodyne C[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028976034 KH Annotated Anodyne C[C@H](CCCN1CCCS1(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978055 KH Annotated Anodyne C[C@H](CCCn1nnc(N(C)C)n1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978323 KH Annotated Anodyne C[C@H](CCCn1nnnc1N(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978338 KH Annotated Anodyne CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979604 KH Annotated Anodyne CCc1c(Cc2cc(C)cc(C)c2)n(COCC#CC#CCOCn2c(Cc3cc(C)cc(C)c3)c(CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O ZINC000029037388 KH Annotated Mild CCc1c(Cc2cc(C)cc(C)c2)n(COCC#Cc2ccc(I)cc2)c(=O)[nH]c1=O ZINC000029037410 KH Annotated Mild NCCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 ZINC000029038817 KH Annotated Anodyne CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)C2CC2)cc(-c2nnnn2C)c1 ZINC000029039071 KH Annotated Anodyne CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)CC2CC2)cc(-c2nnnn2C)c1 ZINC000029039076 KH Annotated Anodyne COc1cn2c(c(Cc3c4n(cc(OC)c3=O)-c3c(ccnc3CC(C)C)C4=O)c1=O)C(=O)c1ccnc(CC(C)C)c1-2 ZINC000029042049 KH Annotated Anodyne COc1cn2c(c(-c3c4n(cc(OC)c3=O)-c3c(ccnc3CC(C)C)C4=O)c1=O)C(=O)c1ccnc(CC(C)C)c1-2 ZINC000029042088 KH Annotated Anodyne C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C(=O)c2c(c(O)c3c(O)c(OC)cc(O)c3c2O)C1=O ZINC000029042376 KH Annotated Clean in-vitro COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029044018 KH Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCc4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029044173 KH Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NC(C)(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029044184 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccsc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000029046461 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(N(C)C)cc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000029046598 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000029046723 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc4c(c3)CCO4)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000029046727 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(Cl)cc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O ZINC000029047011 KH Annotated Mild N[C@H]1C[C@@H](N)CN(c2nc(N3C[C@@H](N)C[C@@H](N)C3)c(Cl)c(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)c2Cl)C1 ZINC000029048919 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000029055640 KH Annotated Mild CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)c4ccccc4)cnc3OC(C)(C)[C@H]2O)cc1 ZINC000029055683 KH Annotated Anodyne CC(=O)Nc1cnc2cccc(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)n12 ZINC000029055797 KH Annotated Anodyne O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3ncc([N+](=O)[O-])n23)CC1 ZINC000029055868 KH Annotated Bother CC(C)=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000029055890 KH Annotated Anodyne C[C@@H](O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056263 KH Annotated Anodyne C[C@H](O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056268 KH Annotated Anodyne CC(C)(O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056276 KH Annotated Anodyne C[C@@H](O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056443 KH Annotated Anodyne C[C@H](O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056448 KH Annotated Anodyne CC(C)(O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056531 KH Annotated Anodyne CCOC(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056535 KH Annotated Anodyne CC/N=c1/cc2oc3cc(NCCC(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c4ccccc4c3nc-2cc1C ZINC000029059140 KH Annotated Bother CC/N=c1/cc2oc3cc(NCCC(=O)N[C@H](CCC(=O)OC)C(=O)OC)c4ccccc4c3nc-2cc1C ZINC000029059144 KH Annotated Bother CCOC(=O)c1nn2c(O)nc3cc(Cl)c(NC(=O)NCCc4ccccc4)cc3c2c1C(=O)OCC ZINC000029059584 KH Annotated Anodyne CCOC(=O)c1nn2c(O)nc3cc(Cl)c(NC(=O)NCc4ccccc4)cc3c2c1C(=O)OCC ZINC000029059733 KH Annotated Anodyne CCOC(=O)c1nn2c(O)nc3cc(Cl)c(NC(=O)c4ccccc4C(=O)O)cc3c2c1C(=O)OCC ZINC000029060781 KH Annotated Anodyne COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(N(C)C)c5ccccc45)N4C(=O)N(CCN5CCOCC5)C(=O)[C@@]34C2)cc1NC(C)=O ZINC000029061270 KH Annotated Clean COc1ccc(CN2C[C@H]3C[C@@H](c4ccc(N(C)C)c5ccccc45)N4C(=O)N(CCN5CCOCC5)C(=O)[C@@]34C2)cc1NC(C)=O ZINC000029061277 KH Annotated Clean CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c(F)c1 ZINC000029125838 KH Annotated Anodyne CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@H](NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c(F)c1 ZINC000029125839 KH Annotated Anodyne C[C@@H]1COc2c(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000029126810 KH Annotated Bother C[C@H]1COc2c(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000029126811 KH Annotated Bother Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)CC1 ZINC000029127191 KH Annotated Anodyne Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1 ZINC000029127192 KH Annotated Anodyne Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)CC1 ZINC000029127237 KH Annotated Bother Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1 ZINC000029127238 KH Annotated Bother C[C@@H]1COc2c(N3CCc4ccccc4[C@@H]3C(=O)NC(C)(C)C)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000029127295 KH Annotated Bother C[C@H]1COc2c(N3CCc4ccccc4[C@@H]3C(=O)NC(C)(C)C)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000029127296 KH Annotated Bother CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)CC(C)C)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000029127628 KH Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)CC(C)C)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000029127629 KH Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)c2ccccc2)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000029128262 KH Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)c2ccccc2)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000029128263 KH Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000029128323 KH Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)[C@@H](C)CC)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000029128324 KH Annotated Anodyne CC1(C)CCCNC(=O)[C@@H]1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000029129171 KH Annotated Anodyne CC1(C)CCCNC(=O)[C@H]1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000029129172 KH Annotated Anodyne O=C(NC1CC1)c1ccc(CN([C@H]2C[C@H](C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000029129173 KH Annotated Anodyne O=C(NC1CC1)c1ccc(CN([C@H]2C[C@@H](C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000029129174 KH Annotated Anodyne O=C(NC1CC1)c1ccc(CN([C@@H]2C[C@H](C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000029129175 KH Annotated Anodyne O=C(NC1CC1)c1ccc(CN([C@@H]2C[C@@H](C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000029129176 KH Annotated Anodyne CC(C)[C@@H]1CCNC(=O)[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129177 KH Annotated Anodyne CC(C)[C@H]1CCNC(=O)[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129178 KH Annotated Anodyne CC(C)[C@@H]1CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129179 KH Annotated Anodyne CC(C)[C@H]1CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029129180 KH Annotated Anodyne CC1(C)CC[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1 ZINC000029129218 KH Annotated Anodyne CC1(C)CC[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1 ZINC000029129219 KH Annotated Anodyne CC1(C)CCC[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1 ZINC000029130106 KH Annotated Anodyne CC1(C)CCC[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1 ZINC000029130108 KH Annotated Anodyne CC1(C)CCNC(=O)[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029130183 KH Annotated Anodyne CC1(C)CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000029130185 KH Annotated Anodyne CN(C)Cc1nocc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130324 KH Annotated Anodyne CN(C)Cc1nocc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130326 KH Annotated Anodyne C/C(=C\S(=O)(=O)N[C@@H]1CCN(c2ccc(-n3cncc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1 ZINC000029130405 KH Annotated Anodyne C/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(-n3cncc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1 ZINC000029130407 KH Annotated Anodyne C/C(=C\S(=O)(=O)N[C@@H]1CCN(c2ccc(-n3ccnc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1 ZINC000029130853 KH Annotated Anodyne C/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(-n3ccnc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1 ZINC000029130855 KH Annotated Anodyne CCCC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000029131358 KH Annotated Mild CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000029131440 KH Annotated Mild NCCN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 ZINC000029132077 KH Annotated Anodyne O=C(O)CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1 ZINC000029132241 KH Annotated Anodyne COc1cc(Cc2nnc(S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCC2)cc1OC ZINC000029132445 KH Annotated Anodyne COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)c(OC)c(OC)c2)nc2sccn12 ZINC000029132540 KH Annotated Anodyne Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(CN(CCO)c4ccccc4)cc32)n1 ZINC000029133895 KH Annotated Anodyne Cc1cccc(N(CCO)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029133950 KH Annotated Anodyne Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CN(CCO)c4ccccc4)cc32)n1 ZINC000029133985 KH Annotated Anodyne Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CNc4ccccc4CCO)cc32)n1 ZINC000029134592 KH Annotated Anodyne Cc1cn(Cc2cc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)no2)c(=O)n(C(=O)c2ccccc2)c1=O ZINC000029204137 KH Annotated Anodyne O=C1[C@H](Cc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1 ZINC000029207897 KH Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000029211648 KH Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000029211653 KH Annotated Anodyne C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O ZINC000029212036 KH Annotated Bother C=C(Cl)CN1C[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)OC[C@H]1CO ZINC000029217996 KH Annotated Mild O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@H]1CCN(Cc2ccccc2)C1 ZINC000029221050 KH Annotated Anodyne O=S1(=O)CC2(CCN(C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21 ZINC000029222158 KH Annotated Anodyne O=S1(=O)CC2(CCN(C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3c3ccccc3)CC2)c2ccccc21 ZINC000029223048 KH Annotated Anodyne O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000029223058 KH Annotated Anodyne O=S1(=O)CC2(CCN(C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21 ZINC000029223148 KH Annotated Anodyne COC(=O)c1c(C(F)(F)F)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000029228220 KH Annotated Mild O=CN[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000029246726 KH Annotated Reactive O=CN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000029246731 KH Annotated Reactive Cc1ccccc1/C=C1\CS(=O)(=O)C[C@@H]2C1=NN(CCCN1CCN(C)CC1)[C@H]2c1ccccc1C ZINC000029254952 KH Annotated Anodyne Cc1ccccc1/C=C1\CS(=O)(=O)C[C@H]2C1=NN(CCCN1CCN(C)CC1)[C@H]2c1ccccc1C ZINC000029254958 KH Annotated Anodyne CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306788 KH Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306793 KH Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306799 KH Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306805 KH Annotated Clean CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@@](C)=O)cc4)CSC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000029308540 KH Annotated Anodyne CC[C@H](C=O)Cc1c(I)cc(I)c(N)c1I ZINC000029317086 KH Annotated Mild CC[C@@H](C=O)Cc1c(I)cc(I)c(N)c1I ZINC000029317092 KH Annotated Mild COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(NC(=O)[C@H](C)N)no1)CSC2 ZINC000029317909 KH Annotated Anodyne COc1cc2c(cc1OC)[C@@](O)(c1cc(OC)c(OCc3ccccc3)c(OC)c1)[C@H]1C(=O)OC[C@H]1C2=O ZINC000029318705 KH Annotated Anodyne CCOC(=O)C1=CSCC(=O)N1[C@@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O1 ZINC000029343523 KH Annotated Anodyne CCOC(=O)C1=CSCC(=O)N1[C@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O1 ZINC000029343527 KH Annotated Anodyne CCOC(=O)C1=CSCC(=O)N1[C@@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O1 ZINC000029343531 KH Annotated Anodyne CCOC(=O)C1=CSCC(=O)N1[C@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O1 ZINC000029343535 KH Annotated Anodyne CCOC(=O)COc1ccc(C(=O)c2cc(I)c(O)c(CN)c2)c(Cl)c1Cl ZINC000029346083 KH Annotated Clean CCOC(=O)COc1ccc(C(=O)c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)c(Cl)c1Cl ZINC000029347766 KH Annotated Clean 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 ZINC000029348060 KH Annotated Anodyne O=C(C[C@@H]1S[C@@H](c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12 ZINC000029388488 KH Annotated Anodyne O=C(C[C@@H]1S[C@H](c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12 ZINC000029388492 KH Annotated Anodyne O=C(C[C@H]1S[C@@H](c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12 ZINC000029388497 KH Annotated Anodyne O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12 ZINC000029388500 KH Annotated Anodyne O=C(C[C@H]1S[C@H](c2ccc(F)cc2F)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12 ZINC000029391951 KH Annotated Anodyne COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(OC(F)(F)F)cc2)[C@@H]1O ZINC000029393793 KH Annotated Clean COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Br)cc2)[C@@H]1O ZINC000029398346 KH Annotated Bother COC(=O)c1c(C(F)(F)F)[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000029402099 KH Annotated Mild COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(OC(F)(F)F)cc2)[C@H]1O ZINC000029402690 KH Annotated Clean COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Br)cc2)[C@@H]1O ZINC000029402936 KH Annotated Anodyne O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2CS(=O)(=O)c2ccccc2)CN1C1CCCCC1 ZINC000029406013 KH Annotated Anodyne Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000029411478 KH Annotated Anodyne NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)Cc2ccc(cc2)Oc2c(O)ccc(CC(=O)O)c2NC1=O ZINC000029412519 KH Annotated Anodyne C[N+](C)(C)CC(=O)OCOc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O ZINC000029412787 KH Annotated Mild CC(=O)NCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N/C=C\c1c[nH]c2cc(OCc3ccccc3)ncc12 ZINC000029413961 KH Annotated Anodyne N#CN/C(=N\CCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000029416759 KH Annotated Mild CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Br)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Br)cc1 ZINC000029474532 KH Annotated Reactive CN(C)Cc1ccc(N[C@@H]2C(=O)[C@H](Br)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Br)cc1 ZINC000029474536 KH Annotated Reactive CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Br)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@H]2Br)cc1 ZINC000029474540 KH Annotated Reactive CN(C)Cc1ccc(N[C@@H]2C(=O)[C@H](Br)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@H]2Br)cc1 ZINC000029474544 KH Annotated Reactive CCN(CC)C(=O)OCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 ZINC000029475674 KH Annotated Anodyne CCN(CC)C(=O)COC(=O)CCC(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 ZINC000029477672 KH Annotated Anodyne CC(C)(C)OC(=O)NCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 ZINC000029480117 KH Annotated Anodyne O=C(NCC1CCCCCC1)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1F)C(=O)Nc1cc(-c2nnn[nH]2)cc(-c2nnn[nH]2)c1 ZINC000029481538 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H]2[C@](C(=O)NCC(=O)O)(C1)[C@@H]1CC[C@@]2(c2ccccc2)c2ccccc21 ZINC000029485117 KH Annotated Anodyne COc1ccc2nc3cc(Cl)ccc3c(NCCCC/N=C(\N)NCCCNc3nc(N)c4[nH]cnc4n3)c2c1 ZINC000029486462 KH Annotated Mild O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1 ZINC000029487106 KH Annotated Anodyne CCO/C(O)=C1\C(COCCN2CC(=O)N(C)C2=O)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000029488693 KH Annotated Anodyne CCO/C(O)=C1\C(COCCN2CC(=O)N(C)C2=O)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000029488696 KH Annotated Anodyne COc1cc(C)cc2c1[C@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C(C)(C)O)cc1CC2 ZINC000029549316 KH Annotated Anodyne COc1cc(C)cc2c1[C@@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C(C)(C)O)cc1CC2 ZINC000029549319 KH Annotated Anodyne NC(=O)CC[C@H](C(N)=O)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2Cl)on1 ZINC000029549760 KH Annotated Anodyne NC(=O)CC[C@@H](C(N)=O)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2Cl)on1 ZINC000029549762 KH 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)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029552308 KH 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)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029552310 KH 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)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029552314 KH 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)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029552317 KH Annotated Mild CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(Br)s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029554373 KH Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc(Br)cs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029555063 KH Annotated Anodyne CCc1ccc(CCN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)s1 ZINC000029559189 KH Annotated Anodyne CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]2(C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O)OC(=O)CCC(=O)O ZINC000029561656 KH Annotated Anodyne CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCc1cc(O)c(O)c(O)c1-2 ZINC000029565158 KH Annotated Clean CCN1[C@@H](CC(C)C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4N4C(=O)c5ccccc5N[C@H]34)[C@H]21 ZINC000029565532 KH Annotated Anodyne CCN1[C@@H](CC(C)C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4N4C(=O)c5ccccc5N[C@@H]34)[C@H]21 ZINC000029565536 KH Annotated Anodyne CC(=O)OCCN(C)C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000029567823 KH Annotated Mild CSc1ccc2c(cc1=O)[C@@H](NC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)CCc1cc(O)c(O)c(O)c1-2 ZINC000029568491 KH Annotated Clean COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@@H](C2)[C@H]2[C@H](C(=O)O)C[C@@H]([C@@H]1C#N)N2C ZINC000029574213 KH Annotated Mild CCOC(=O)c1ccc(-n2c(=S)sc3c(=O)n(C[C@@H]4CCCO4)c(SCC4OCCO4)nc32)cc1 ZINC000029747471 KH Annotated Anodyne CCOC(=O)c1ccc(-n2c(=S)sc3c(=O)n(C[C@H]4CCCO4)c(SCC4OCCO4)nc32)cc1 ZINC000029747474 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000029752866 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000029752868 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000029752870 KH Annotated Anodyne Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000029752872 KH Annotated Anodyne CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1 ZINC000299804652 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000299804988 KH Annotated Anodyne COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000299804989 KH 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](OC(=O)NCCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299805133 KH Annotated Mild CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(=O)[C@@H]4CC[C@H](N)CC4)c3)oc2c1 ZINC000299806221 KH 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]6C[C@H]([C@H](C)C(=O)CCC(C)C)[C@]5(C)[C@@H]4O)[C@@H]3OC(C)=O)OC[C@@H](O)[C@H]2O)cc1 ZINC000299806400 KH 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]6C[C@H]([C@H](C)C(=O)CCC(C)C)[C@]5(C)[C@@H]4O)[C@@H]3OC(C)=O)OC[C@H](O)[C@@H]2O)cc1 ZINC000299806401 KH 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]6C[C@H]([C@H](C)C(=O)CCC(C)C)[C@]5(C)[C@@H]4O)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000299806402 KH 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]6C[C@H]([C@H](C)C(=O)CCC(C)C)[C@]5(C)[C@@H]4O)[C@@H]3OC(C)=O)OC[C@H](O)[C@H]2O)cc1 ZINC000299806403 KH Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299806541 KH Annotated Mild Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806574 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806575 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806576 KH 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)NCCCCN(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 ZINC000299806752 KH 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@@](O)(C(=O)OC)[C@H](O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)[C@H]2C(=O)OC ZINC000299807309 KH 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](O)[C@]4(CC)C=CCN5CC[C@]31[C@H]54)[C@H]2C(=O)OC ZINC000299807310 KH 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](O)[C@]4(CC)C=CCN5CC[C@@]31[C@@H]54)[C@H]2C(=O)OC ZINC000299807311 KH Annotated Anodyne COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@](O)(C(C)=NN=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@H](O)CO1 ZINC000299807623 KH Annotated Mild COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@](O)(C(C)=NN=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@@](C)(N)[C@@H](O)CO1 ZINC000299807625 KH Annotated Mild COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@](O)(C(C)=NN=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@](C)(N)[C@H](O)CO1 ZINC000299807627 KH Annotated Mild COc1cccc2c1C(=O)[C@@H]1C(O)=C3C(=C(O)[C@@H]1C2=O)C[C@](O)(C(C)=NN=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@@H]1C[C@](C)(N)[C@@H](O)CO1 ZINC000299807628 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCCCCCC ZINC000299807937 KH Annotated Mild C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCCCCCC ZINC000299807939 KH 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)NCCCN(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 ZINC000299808037 KH 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)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299808086 KH 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)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299808087 KH Annotated Mild CCN(CC)CCCn1c(=O)c(=Cc2ccc(F)cc2F)s/c1=C1\C(=O)Nc2ccc(Cl)cc21 ZINC000299808225 KH Annotated Anodyne CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](CCl)[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000299808254 KH Annotated Reactive CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](CCl)[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000299808255 KH Annotated Reactive CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](CCl)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000299808256 KH Annotated Reactive CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](CCl)[C@]4(C)[C@H]3[C@@H](O)C[C@]21C ZINC000299808257 KH 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)NCCN(CCCCc4ccccc4)C[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(C)=O ZINC000299808399 KH 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[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000299808406 KH Annotated Anodyne CCCC[C@H]1OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)N(C)C1=O ZINC000299808565 KH Annotated Anodyne CCCC[C@H]1OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)N(C)C1=O ZINC000299808566 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)CC=CCCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000299808937 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)CC=CCCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000299808940 KH Annotated Anodyne CC[C@]1(O)C[C@@H]2C=C3C4=N[C@@H]5C=C(Cl)C(C)=C[C@@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@H]2COC1=O ZINC000299809131 KH Annotated Anodyne CC[C@]1(O)C[C@@H]2C=C3C4=N[C@@H]5C=C(Cl)C(C)=C[C@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@@H]2COC1=O ZINC000299809132 KH Annotated Anodyne CC[C@]1(O)C[C@@H]2C=C3C4=N[C@@H]5C=C(Cl)C(C)=C[C@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@H]2COC1=O ZINC000299809133 KH Annotated Anodyne COC(=O)[C@H](Cc1ccc(O)cc1)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-] ZINC000299809262 KH Annotated Clean COC(=O)[C@H](Cc1ccc(O)cc1)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1N=[N+]=[N-] ZINC000299809266 KH Annotated Clean COC(=O)[C@H](Cc1ccc(O)cc1)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-] ZINC000299809269 KH Annotated Clean Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(OCCSC(=O)C(C)(C)C)Oc3ccc(C[C@H](N)C(=O)O)cc3)O2)c(O)nc1=O ZINC000299809376 KH Annotated Clean Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@](=O)(OCCSC(=O)C(C)(C)C)Oc3ccc(C[C@H](N)C(=O)O)cc3)O2)c(O)nc1=O ZINC000299809377 KH Annotated Clean CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCCCNC[C@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000299809543 KH Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCCCNC[C@@H](O)COC[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000299809545 KH Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC ZINC000299809566 KH Annotated Mild C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC ZINC000299809567 KH Annotated Mild C=CCO[C@H]1[C@H](OC(=O)CC)[C@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000299809615 KH 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)CC ZINC000299809616 KH 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@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 ZINC000299809816 KH 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@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 ZINC000299809817 KH 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@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 ZINC000299809818 KH Annotated Anodyne CC[C@@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)c(=O)oc(=O)c4c3C ZINC000299809976 KH Annotated Bother CCCC(=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 ZINC000299810255 KH Annotated Mild CCCC(=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 ZINC000299810256 KH Annotated Mild COC(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](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000299810408 KH Annotated Anodyne COC(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](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299810409 KH Annotated Anodyne COC(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](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000299810410 KH Annotated Anodyne COC(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](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299810411 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299810521 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299810522 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299810523 KH Annotated Anodyne CCCCC[C@@H]1OC=C2C(=O)[C@@H]3O[C@]3(C/C=C(\C)C(=O)O)C(=O)[C@@]23[C@H]2O[C@@H](CCCCC)[C@@H](C4=C2[C@H](O)[C@H]2O[C@]2(C/C=C(\C)C(=O)O)C4=O)[C@H]13 ZINC000299810819 KH Annotated Mild CCCCC[C@@H]1OC=C2C(=O)[C@H]3O[C@]3(C/C=C(\C)C(=O)O)C(=O)[C@]23[C@H]2O[C@@H](CCCCC)[C@@H](C4=C2[C@H](O)[C@H]2O[C@]2(C/C=C(\C)C(=O)O)C4=O)[C@H]13 ZINC000299810820 KH Annotated Mild CCCCC[C@@H]1OC=C2C(=O)[C@H]3O[C@]3(C/C=C(\C)C(=O)O)C(=O)[C@@]23[C@H]2O[C@@H](CCCCC)[C@@H](C4=C2[C@H](O)[C@H]2O[C@]2(C/C=C(\C)C(=O)O)C4=O)[C@H]13 ZINC000299810821 KH Annotated Mild CCCCC[C@@H]1OC=C2C(=O)[C@@H]3O[C@]3(C/C=C(\C)C(=O)O)C(=O)[C@]23[C@H]2O[C@@H](CCCCC)[C@@H](C4=C2[C@H](O)[C@H]2O[C@]2(C/C=C(\C)C(=O)O)C4=O)[C@H]13 ZINC000299810822 KH Annotated Mild O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1C[C@@H]31 ZINC000299810893 KH Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000299810894 KH Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000299810895 KH Annotated Anodyne CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]12 ZINC000299811013 KH Annotated Anodyne CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 ZINC000299811014 KH Annotated Anodyne CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@H]21 ZINC000299811015 KH Annotated Anodyne CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]21 ZINC000299811016 KH Annotated Anodyne C[C@@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@@H](O1)[C@@H](Br)[C@H]2C4 ZINC000299811528 KH Annotated Reactive C[C@@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Br)[C@H]2C4 ZINC000299811529 KH Annotated Reactive C[C@@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Br)[C@H]2C4 ZINC000299811530 KH Annotated Reactive C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)C[C@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000299811775 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C[C@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000299811776 KH Annotated Mild CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@@H]3C[C@@H](OC)[C@H](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)C=C[C@@H](O)[C@]3(O)CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299811936 KH Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@@H]3C[C@@H](OC)[C@H](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)C=C[C@@H](O)[C@]3(O)CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299811937 KH Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@@H]3C[C@@H](OC)[C@H](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)C=C[C@H](O)[C@]3(O)CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299811938 KH Annotated Anodyne CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@@H]3C[C@@H](OC)[C@H](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)C=C[C@H](O)[C@]3(O)CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299811939 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C ZINC000299812031 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C ZINC000299812032 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C ZINC000299812033 KH Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C ZINC000299812034 KH 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]5CCCN5)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000299812112 KH 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]5CCCN5)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000299812113 KH 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]5CCCN5)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000299812114 KH 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]5CCCN5)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000299812115 KH 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[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C ZINC000299812761 KH Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@@H]4C[C@@H]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000299813509 KH 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]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000299813554 KH 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]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000299813555 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](ON=C(C)CCC(=O)OC[C@@H]2O[C@@H](C#Cc3ccccc3)C=C[C@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299813808 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](ON=C(C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299813809 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](ON=C(C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299813810 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](ON=C(C)CCC(=O)OC[C@@H]2O[C@@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299813811 KH Annotated Mild CC(=O)OC[C@@H]1O[C@@H](CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@H]1OC(C)=O ZINC000299813839 KH Annotated Mild CC(=O)OC[C@@H]1O[C@@H](CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000299813840 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@H]1OC(C)=O ZINC000299813841 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000299813842 KH Annotated Mild Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(OCc3ccc([N+](=O)[O-])o3)N(C)CCCCCl)O2)c(=O)nc1O ZINC000299814111 KH Annotated Reactive Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(OCc3ccc([N+](=O)[O-])o3)N(C)CCCCCl)O2)c(=O)nc1O ZINC000299814112 KH Annotated Reactive 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@H](O)C[C@H](C)[C@H]4CC=C5[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299814136 KH 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@H](O)C[C@H](C)[C@H]4CC=C5[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299814139 KH Annotated Anodyne CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OC)[C@H]1NC(=O)N(CCCl)N=O ZINC000299814202 KH Annotated Reactive CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000299814203 KH Annotated Reactive CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000299814204 KH Annotated Reactive OC[C@H](O)[C@H](O)[C@H](O)C(/C=N\Nc1ncnc2c(Br)cc(Br)cc12)=N/Nc1ncnc2c(Br)cc(Br)cc12 ZINC000299814304 KH Annotated Mild OC[C@H](O)[C@@H](O)[C@H](O)C(/C=N\Nc1ncnc2c(Br)cc(Br)cc12)=N/Nc1ncnc2c(Br)cc(Br)cc12 ZINC000299814305 KH Annotated Mild CO[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)(C)C)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299814415 KH Annotated Mild CO[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299814416 KH Annotated Mild CO[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299814417 KH Annotated Mild CO[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)(C)C)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000299814418 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000299814419 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000299814420 KH Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000299814421 KH Annotated Mild C/C(=N/NC(=O)c1ccccc1S(N)(=O)=O)[C@H](CN1CCCCC1)[C@H](C1=C(O)[C@H]2C=CC=C[C@H]2OC1=O)c1ccccc1 ZINC000299814434 KH Annotated Reactive C/C(=N/NC(=O)c1ccccc1S(N)(=O)=O)[C@H](CN1CCCCC1)[C@H](C1=C(O)[C@@H]2C=CC=C[C@H]2OC1=O)c1ccccc1 ZINC000299814435 KH Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@H](C(=O)c2ccc(Br)cc2)N2N=C(c3ccc(Cl)cc3)C=C[C@@H]12 ZINC000299814556 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H](C(=O)c2ccc(Br)cc2)N2N=C(c3ccc(Cl)cc3)C=C[C@@H]12 ZINC000299814557 KH Annotated Anodyne CCOP(=O)(OCC)O[C@@H]1C[C@H](n2cc(C)c(=O)n(C)c2=O)O[C@H]1CO[Si](C)(C)C(C)(C)C ZINC000299814660 KH Annotated Reactive CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)N[C@H](c2ccc(C)cc2)[C@@H](C(=O)OC)S1(=O)=O ZINC000299814691 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)N[C@@H](c2ccc(C)cc2)[C@H](C(=O)OC)S1(=O)=O ZINC000299814692 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(OCC3=CC(=O)c4ccccc4C3=O)N(C)CCCCCl)O2)c(=O)nc1O ZINC000299814729 KH Annotated Reactive CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccc(Br)cc3)c2)nc1O ZINC000299814767 KH Annotated Anodyne CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@@H]1c2c(Br)sc(Br)c2C(=O)[C@H]1O ZINC000299814875 KH Annotated Anodyne CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@H]1c2c(Br)sc(Br)c2C(=O)[C@H]1O ZINC000299814876 KH Annotated Anodyne CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccc(C(F)(F)F)cc3)c2)nc1O ZINC000299814982 KH Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1nc(/C=C/c2ccc(Cl)cc2)c(=O)n(/N=C/c2ccccc2)c1=S ZINC000299815123 KH Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2nc(/C=C/c3ccc(Cl)cc3)c(=O)n(/N=C/c3ccccc3)c2=S)[C@@H]1OC(C)=O ZINC000299815129 KH Annotated Mild CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000299815767 KH Annotated Mild CC(=O)O[C@H]1C[C@H]2C[C@@]3(CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@H]13)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]1C3 ZINC000299816093 KH Annotated Anodyne C=C1[C@@H](O)C[C@@]23CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5C[C@@H](O[C@@H]5O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@]4(C)C2=CC[C@H]3[C@H]1C ZINC000299816220 KH Annotated Mild C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000299816389 KH Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000299816390 KH 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@@H]4[C@]5(CC[C@@]4(C)[C@]23C)O[C@@H]([C@H](O)C(C)(C)O)C[C@H]5C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299816448 KH 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@@H]4[C@]5(CC[C@@]4(C)[C@]23C)O[C@@H]([C@H](O)C(C)(C)O)C[C@H]5C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299816449 KH Annotated Anodyne COC(=O)[C@@H]1O[C@]12[C@H](CO[Si](C)(C)C(C)(C)C)O[C@H](n1ccc(O)nc1=O)[C@H]2O[Si](C)(C)C(C)(C)C ZINC000299816506 KH Annotated Reactive C[C@@H]1O[C@H](OC/C=C2\CC[C@H]3[C@@H]4CC[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)C[C@@H]2CC[C@H]3[C@@H]4CC/C(=C\CO[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)C7)[C@H](O)[C@H](O)[C@H]1O ZINC000299816579 KH Annotated Anodyne Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccccc2)cc1 ZINC000299816595 KH Annotated Mild Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2-c2ccccc2)cc1 ZINC000299816596 KH Annotated Mild Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c2-c2ccccc2)cc1 ZINC000299816597 KH Annotated Mild Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2-c2ccccc2)cc1 ZINC000299816598 KH Annotated Mild CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1[C@@H](C)CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000299816712 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000299816972 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000299816973 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000299816974 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000299816975 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000299818260 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000299818261 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000299818263 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNC[C@@H]5C(=O)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 ZINC000299818265 KH Annotated Anodyne CCOC(=O)c1ccc(OCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)cc1 ZINC000299818355 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000299818392 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000299818396 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[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 ZINC000299818400 KH Annotated Mild 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 ZINC000299818455 KH 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 ZINC000299818459 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C)CC3)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 ZINC000299818462 KH Annotated Mild 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 ZINC000299818463 KH 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 ZINC000299818467 KH Annotated Anodyne Cc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1 ZINC000299818594 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@](O)(C(=O)C(C)C)C[C@@H](C)[C@@H]3[C@@]12C ZINC000299819031 KH Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299819147 KH Annotated Mild CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C ZINC000299819185 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000299819452 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000299819453 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000299819454 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=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 ZINC000299819455 KH Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)[C@](Br)(CBr)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299819456 KH Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)[C@](Br)(CBr)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299819457 KH Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)[C@](Br)(CBr)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299819458 KH Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)[C@](Br)(CBr)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299819459 KH Annotated Reactive CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000299819475 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000299819478 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000299819480 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCO)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 ZINC000299819483 KH Annotated Anodyne CCCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299819953 KH Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1 ZINC000299820188 KH Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@H](C(C)=O)[C@@]6(C)[C@H](O)[C@@H](OC(=O)c4ccccc4)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O ZINC000299820785 KH Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1[C@H]1CCCS1 ZINC000299821205 KH Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1[C@@H]1CCCS1 ZINC000299821206 KH Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1[C@H]1CCCS1 ZINC000299821207 KH Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1[C@@H]1CCCS1 ZINC000299821208 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C[C@@]3(CC(=O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]4(C)[C@H]13)C(=O)[C@]21CC[C@@]12C(=O)[C@]13C[C@H]2C[C@H](OC(C)=O)[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 ZINC000299821251 KH Annotated Anodyne CCOC(=O)CCCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299821474 KH Annotated Mild C=CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299822906 KH Annotated Mild CC(C)(C)c1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)c(O)c(C(C)(C)C)c1 ZINC000299823689 KH Annotated Mild CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)nc3)nc2Oc2c(F)cccc21 ZINC000299823863 KH Annotated Anodyne CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=S ZINC000299824006 KH 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@]31O)c1ccc(O)nc1C2 ZINC000299824381 KH Annotated Anodyne CC[C@H](CC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O)OC(C)=O ZINC000299824911 KH Annotated Anodyne CC[C@@H](CC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O)OC(C)=O ZINC000299824913 KH Annotated Anodyne COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H]2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1 ZINC000299825065 KH Annotated Anodyne Cc1nn(-c2ccccc2)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1/C=N/Nc1nc2ccccc2nc1O ZINC000299825500 KH Annotated Mild CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5c(ccn5C)cc4Cl)sc3c2)CC1 ZINC000299826559 KH Annotated Anodyne CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21 ZINC000299826578 KH Annotated Anodyne Cc1nn(-c2ccccc2)c(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1/C=N/Nc1nc2ccccc2nc1O ZINC000299826681 KH Annotated Mild Oc1c(Br)cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1Br ZINC000299826942 KH Annotated Mild COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccccc3C(=O)N3CC[C@H](O)C3)nn2)c1CC=C(C)C ZINC000299827433 KH Annotated Anodyne COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccccc3C(=O)N3CC[C@@H](O)C3)nn2)c1CC=C(C)C ZINC000299827434 KH Annotated Anodyne CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299827458 KH Annotated Clean CC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299827460 KH Annotated Clean COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1 ZINC000299827532 KH Annotated Clean COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1 ZINC000299827536 KH Annotated Clean CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1 ZINC000299827539 KH 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)CCC2=O ZINC000299827754 KH Annotated Reactive C=CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C ZINC000299827877 KH Annotated Mild COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(O[C@@H]4CC[C@@H](O)CC4)c4c(C)n[nH]c4n3)cc2)c1 ZINC000299828025 KH Annotated Anodyne CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(C#N)cc4Cl)sc3c2)CC1 ZINC000299828193 KH Annotated Mild CCNC(=O)Nc1nc2cc(-c3cc(C)n(Cc4ccccn4)c(=O)c3)c(F)c(-n3cc(C)cn3)c2[nH]1 ZINC000299828768 KH Annotated Anodyne CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C[C@@H]5CO5)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@@H](O)C[N+](C)(C)C[C@@H]1CO1 ZINC000299828995 KH Annotated Bother CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C[C@@H]5CO5)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@H](O)C[N+](C)(C)C[C@@H]1CO1 ZINC000299829004 KH Annotated Bother CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C[C@@H]5CO5)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@H](O)C[N+](C)(C)C[C@H]1CO1 ZINC000299829013 KH Annotated Bother CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C[C@@H]5CO5)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@@H](O)C[N+](C)(C)C[C@H]1CO1 ZINC000299829019 KH Annotated Bother C=CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C ZINC000299830098 KH Annotated Mild Ic1ccc2c(c1)CN1c3ccc(I)cc3CN2C1N1CCOCC1 ZINC000299830193 KH Annotated Anodyne CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C ZINC000299831010 KH Annotated Anodyne COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1OC ZINC000299831220 KH Annotated Clean COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1OC ZINC000299831224 KH Annotated Clean O=C1N=C(N2CCN([C@@H](c3cccnc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 ZINC000299831317 KH Annotated Clean O=C1N=C(N2CCN([C@H](c3cccnc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 ZINC000299831320 KH Annotated Clean CC(C)c1oc(=O)oc1COC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCc4oc(=O)oc4C(C)C)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299831370 KH Annotated Anodyne C[C@@H](OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O[C@H](C)OC(=O)C(C)(C)C)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12)OC(=O)C(C)(C)C ZINC000299831648 KH Annotated Anodyne C[C@H](OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O[C@@H](C)OC(=O)C(C)(C)C)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12)OC(=O)C(C)(C)C ZINC000299831652 KH Annotated Anodyne C[C@H](OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O[C@H](C)OC(=O)C(C)(C)C)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12)OC(=O)C(C)(C)C ZINC000299831655 KH Annotated Anodyne C[C@H](OC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O[C@H](C)OC(=O)C(C)(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1)OC(=O)C(C)(C)C ZINC000299831659 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](CC(=O)/C=C/c2cccc(NC(=S)Nc3ccccc3)c2)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299831707 KH Annotated Mild COc1ccc(O[C@H](c2cnc(N(C)C)nc2)[C@H](Oc2ccc(OC)cc2)[C@H](COS(C)(=O)=O)N=[N+]=[N-])cc1 ZINC000299831868 KH Annotated Mild COc1ccc(O[C@@H]([C@H](COS(C)(=O)=O)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1 ZINC000299831869 KH Annotated Mild CC(C)(C)n1nnnc1[C@H](c1ccccc1F)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299832018 KH Annotated Clean CN(C)CCc1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)Cc1nc(co1)-c1nc(co1)C(=O)NC2 ZINC000299832029 KH Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([N+]5([O-])CCN(C(=O)[C@@H]6CCCN6C(=O)C6=CN[C@@H]7C=CC=CC7=C6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000299832365 KH Annotated Bother C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([N+]5([O-])CCN(C(=O)[C@@H]6CCCN6C(=O)C6=CN[C@H]7C=CC=CC7=C6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000299832370 KH Annotated Bother CC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299832552 KH Annotated Clean CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1C[C@H](Cc2ccc(O)cc2)N(C)C1=S ZINC000299832624 KH Annotated Anodyne COc1ccc(-c2c(CN3CCOCC3)n3nc(-c4ccccc4)c(CN4CCOCC4)c3n2C)cc1 ZINC000299832753 KH Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)NCc3c(F)ccc(F)c3F)c2NC1=O ZINC000299833126 KH Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)NCc3c(F)ccc(F)c3F)c2NC1=O ZINC000299833128 KH Annotated Anodyne CC(C)N(CCN1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1)C(C)C ZINC000299833499 KH Annotated Clean COC(=O)N1CCN(N(C)C(=O)CN(CC(=O)NCCN2CCCC2)c2cc(Cl)ccc2Oc2ccc(Cl)cc2)CC1 ZINC000299833759 KH Annotated Anodyne COc1ccc(-c2c(CN3CCN(C)CC3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1 ZINC000299833803 KH Annotated Anodyne C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)c(N4CCOCC4)c3)cc2)n1 ZINC000299833862 KH Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)NCc3cc(F)ccc3F)c2NC1=O ZINC000299834335 KH Annotated Anodyne CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)NCc3cc(F)ccc3F)c2NC1=O ZINC000299834336 KH Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O ZINC000299834404 KH Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3oc(=O)oc3C(C)(C)C)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCc5oc(=O)oc5C(C)(C)C)c4)C3)[C@H](C)[C@H]12 ZINC000299834422 KH Annotated Anodyne COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc(OC)c1OC ZINC000299834598 KH Annotated Clean COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc(OC)c1OC ZINC000299834600 KH Annotated Clean O=C1N=C(N2CCN([C@@H](c3ccncc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 ZINC000299834875 KH Annotated Clean O=C1N=C(N2CCN([C@H](c3ccncc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 ZINC000299834878 KH Annotated Clean CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)ccc1OCC#CCN1CCOCC1 ZINC000299835118 KH Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)NCCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299835536 KH Annotated Mild CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C ZINC000299835898 KH Annotated Anodyne CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)CN(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@@H](O)CN(C)C ZINC000299836137 KH Annotated Anodyne CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)CN(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@@H]3C(=O)OC[C@H](O)CN(C)C ZINC000299836138 KH Annotated Anodyne CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)CN(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@H]3C(=O)OC[C@H](O)CN(C)C ZINC000299836139 KH Annotated Anodyne CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)OC[C@H](O)CN(C)C)CCC[C@]4(C)[C@H]2C[C@H]1C[C@H]3C(=O)OC[C@@H](O)CN(C)C ZINC000299836140 KH Annotated Anodyne COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)c(CO)nn3c21 ZINC000299836224 KH Annotated Anodyne Cn1c(=O)c2c(ncn2Cc2cn(C[C@H](OCc3ccccc3)[C@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O ZINC000299836450 KH Annotated Anodyne Cn1c(=O)c2c(ncn2Cc2cn(C[C@H](OCc3ccccc3)[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O ZINC000299836454 KH Annotated Anodyne CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)N1CC1 ZINC000299836546 KH Annotated Mild CS(=O)(=O)c1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)N1CC1 ZINC000299836550 KH Annotated Mild C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000299837290 KH Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)OC(C)(C)C)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCOC(=O)OC(C)(C)C)c4)C3)[C@H](C)[C@H]12 ZINC000299837341 KH Annotated Anodyne CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(Br)c1OCC#CCN1CCN(CCO)CC1 ZINC000299838559 KH Annotated Mild O=C(c1cccc(C(=O)c2cccc(-c3nnn4ccccc34)n2)n1)c1cccc(-c2nnn3ccccc23)n1 ZINC000299838938 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@H](C)CCC[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 ZINC000299839212 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@H](C)CCC[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 ZINC000299839216 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@H](C)CCC[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 ZINC000299839219 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@H](C)CCC[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 ZINC000299839223 KH Annotated Mild CCC(CC)C(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCOC(=O)C(CC)CC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299839265 KH Annotated Anodyne O=c1nc(O)cnn1Cc1cn(C[C@H](OCc2ccccc2)[C@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)nn1 ZINC000299840007 KH Annotated Anodyne O=c1nc(O)cnn1Cc1cn(C[C@H](OCc2ccccc2)[C@@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)nn1 ZINC000299840008 KH Annotated Anodyne NC(=O)Nc1ccc2nc(O)c(Nc3cc(CC(=O)NCCN4CCCCC4)cc(NC(=O)N4CCCC4)c3)cc2c1 ZINC000299840189 KH Annotated Anodyne Cc1cc(=O)oc2cc(OC[C@H](O)Cn3cnc4ccccc43)c(OC[C@@H](O)Cn3cnc4ccccc43)cc12 ZINC000299840210 KH Annotated Anodyne Cc1cc(=O)oc2cc(OC[C@H](O)Cn3cnc4ccccc43)c(OC[C@H](O)Cn3cnc4ccccc43)cc12 ZINC000299840211 KH Annotated Anodyne Cc1cc(=O)oc2cc(OC[C@@H](O)Cn3cnc4ccccc43)c(OC[C@H](O)Cn3cnc4ccccc43)cc12 ZINC000299840212 KH Annotated Anodyne Cc1cc(=O)oc2cc(OC[C@@H](O)Cn3cnc4ccccc43)c(OC[C@@H](O)Cn3cnc4ccccc43)cc12 ZINC000299840213 KH Annotated Anodyne Cn1cnc2c1c(=O)n(Cc1cn(C[C@H](OCc3ccccc3)[C@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn1)c(=O)n2C ZINC000299840277 KH Annotated Anodyne Cn1cnc2c1c(=O)n(Cc1cn(C[C@H](OCc3ccccc3)[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn1)c(=O)n2C ZINC000299840278 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@@]24CC[C@]42C(=O)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]2C(=O)[C@@H]5OC(C)=O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000299841132 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@]24CCC2=C(O4)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5OC(C)=O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000299841239 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C4=C2CC[C@@]2(O4)C(=O)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5OC(C)=O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000299841264 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C\[C@](C)(O)[C@@H]1O ZINC000299841415 KH Annotated Anodyne CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)Cc4ccccc4)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000299842825 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000299843005 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000299843006 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000299843007 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=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 ZINC000299843008 KH 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](O)[C@@H]1C)C4=O ZINC000299843369 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000299843814 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000299843815 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000299843816 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N[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 ZINC000299843817 KH 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](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)/C=C/[C@@H](O)[C@]3(O)CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299843818 KH 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](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)/C=C/[C@@H](O)[C@]3(O)CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299843819 KH 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](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)/C=C/[C@H](O)[C@]3(O)CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299843820 KH 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](O[C@@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)/C=C/[C@H](O)[C@]3(O)CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]43O)O2 ZINC000299843821 KH Annotated Anodyne CONc1c(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 ZINC000299844091 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(C)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844094 KH Annotated Mild CCNc1c(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 ZINC000299844098 KH Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)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]1C)C2=O ZINC000299844101 KH Annotated Mild CNc1c(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 ZINC000299844165 KH Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299844172 KH Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299844173 KH Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299844174 KH Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299844175 KH Annotated Mild CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1[C@@H](C)CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000299844254 KH 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)[C@H]1O ZINC000299844259 KH 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)/C=C/C(=O)[C@H]1O ZINC000299844260 KH 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)/C=C/C(=O)[C@@H]1O ZINC000299844261 KH 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)/C=C/C(=O)[C@@H]1O ZINC000299844262 KH Annotated Mild COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844448 KH Annotated Mild COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844449 KH Annotated Mild COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844450 KH Annotated Mild COC(=O)[C@H]1[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844451 KH Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2c3ccccc3[C@H]3CCc4c([nH]c5ccccc45)[C@H]32)[C@@H]1OC(C)=O ZINC000299844469 KH Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1c2ccccc2[C@H]2CCc3c([nH]c4ccccc34)[C@H]21 ZINC000299844470 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H](N2c3ccccc3[C@H]3CCc4c([nH]c5ccccc45)[C@H]32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299844471 KH Annotated Anodyne C[N+](C)(CC#CCOC1=NOCC1)CCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O ZINC000299844771 KH Annotated Mild CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@@H]65)c(C(=O)O)c4)cc3)=N[C@H]2N(CCC)C1=O ZINC000299845040 KH Annotated Mild C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]2(C)[C@@H]13 ZINC000299845409 KH Annotated Anodyne CCCCC(=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 ZINC000299845453 KH Annotated Anodyne CCCCC(=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 ZINC000299845454 KH Annotated Anodyne CCCCC(=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 ZINC000299845455 KH Annotated Anodyne CCCCC(=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 ZINC000299845456 KH 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)N(C)C(C)C)CO1 ZINC000299845670 KH 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)NC(C)(C)C)CO1 ZINC000299845676 KH Annotated Anodyne CCN(CC)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 ZINC000299845884 KH Annotated Anodyne Cc1cc(C)n2c1C=C1C=CC(NCC(=O)NCCCn3nc(C(=O)N[C@@H]4C[C@@H]5CCC[C@H](C4)N5C)c4ccccc43)=[N+]1[B-]2(F)F ZINC000299845926 KH Annotated Anodyne CCCCNC(=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 ZINC000299845939 KH Annotated Anodyne CCCN(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 ZINC000299845952 KH Annotated Anodyne O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CCN([C@@H]2CC[C@@H](OP(=O)(O)O)CC2)C(=O)C1 ZINC000299846009 KH Annotated Anodyne CN(C)CC(=O)O[C@@H]1CC[C@@H](N2CCN(C(=O)c3nc4c(C(F)(F)F)cc(C5CC5)cn4c3Cl)CC2=O)CC1 ZINC000299846132 KH Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(OC)cc3)[C@H](C)C(=O)[C@H](C)[C@H]2c2ccc(OC)cc2)CC1 ZINC000299846451 KH Annotated Anodyne CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(OC)cc3)[C@H](C)C(=O)[C@@H](C)[C@H]2c2ccc(OC)cc2)CC1 ZINC000299846452 KH Annotated Anodyne C[C@H]1[C@@H]2C[C@@H]3O[C@@]34[C@H]3CC[C@@H]5Cc6nc7c(nc6C[C@@]5(C)[C@]3(O)CC(=O)[C@@]24CO[C@]12OC(C)(C)C[C@@H]2O)C[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]5(O[C@@](C)(CO)C[C@@H]5O)[C@H](C)[C@@]4(O)[C@]3(C)[C@@H](O)C[C@H]2[C@]1(C)C7 ZINC000299846476 KH Annotated Anodyne C[C@H]1[C@@H]2C[C@@H]3O[C@@]34[C@H]3CC[C@@H]5Cc6nc7c(nc6C[C@@]5(C)[C@]3(O)CC(=O)[C@@]24CO[C@]12OC(C)(C)C[C@@H]2O)C[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]5(O[C@@](C)(CO)C[C@@H]5O)[C@H](C)[C@@]4(O)[C@]3(C)[C@@H](O)C[C@@H]2[C@]1(C)C7 ZINC000299846477 KH Annotated Anodyne C[C@H]1[C@@H]2C[C@@H]3O[C@@]34[C@H]3CC[C@@H]5Cc6nc7c(nc6C[C@@]5(C)[C@]3(O)CC(=O)[C@@]24CO[C@]12OC(C)(C)C[C@@H]2O)C[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]5(O[C@](C)(CO)C[C@@H]5O)[C@H](C)[C@@]4(O)[C@]3(C)[C@@H](O)C[C@@H]2[C@]1(C)C7 ZINC000299846478 KH Annotated Anodyne C[C@H]1[C@@H]2C[C@@H]3O[C@@]34[C@H]3CC[C@@H]5Cc6nc7c(nc6C[C@@]5(C)[C@]3(O)CC(=O)[C@@]24CO[C@]12OC(C)(C)C[C@@H]2O)C[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]5(O[C@](C)(CO)C[C@@H]5O)[C@H](C)[C@@]4(O)[C@]3(C)[C@@H](O)C[C@H]2[C@]1(C)C7 ZINC000299846479 KH 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)N2CCCC2)CO1 ZINC000299847080 KH 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)C(C)(C)C)CO1 ZINC000299847082 KH Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3ccccc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847382 KH 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](Cc3ccccc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847385 KH 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](Cc3ccccc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847386 KH Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3ccc(O)cc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847482 KH Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3ccc(O)cc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847485 KH Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3ccc(O)cc3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847488 KH Annotated Mild CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H](O[P@](=O)(O)O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@@H](C)CCCC(C)C ZINC000299847737 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H](O[P@](=O)(O)O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@@H](C)CCCC(C)C ZINC000299847739 KH Annotated Anodyne COc1ccc([C@@H]2C[C@@]3(C[C@H](c4ccc(OC)cc4)N2C(C)=O)SC(NC(C)=O)=NN3C(C)=O)cc1 ZINC000299847786 KH Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](CC(C)C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847788 KH 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](CC(C)C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847790 KH 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](CC(C)C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847791 KH 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](CC(C)C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847793 KH Annotated Mild 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](O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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 ZINC000299847800 KH 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)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@]2(O)OCC[C@H]2O[C@H]1[C@@H]3C ZINC000299847996 KH 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@@]2(O)OCC[C@H]2O[C@H]1[C@@H]3C ZINC000299847999 KH Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H](O)[C@@H](CO)O[C@H]1[C@@H]3CC ZINC000299848032 KH 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]2O[C@H](O)C[C@H]2O[C@H]1[C@@H]3C ZINC000299848075 KH 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]2O[C@@H](O)C[C@H]2O[C@H]1[C@@H]3C ZINC000299848079 KH Annotated Mild COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(=O)C(C)C ZINC000299848533 KH Annotated Anodyne in-vitro COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(=O)C(C)C ZINC000299848534 KH Annotated Anodyne in-vitro COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@@H]2OC(=O)C(C)C ZINC000299848538 KH Annotated Anodyne in-vitro 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](CCO)O[C@H]1[C@@H]3C ZINC000299848655 KH 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](CCO)O[C@H]1[C@@H]3C ZINC000299848662 KH Annotated Mild COC(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 ZINC000299849024 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](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 ZINC000299849135 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](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 ZINC000299849137 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](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 ZINC000299849139 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](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 ZINC000299849141 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000299849360 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@H]1C[C@@H](C)[C@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000299849373 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000299849374 KH Annotated Anodyne CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000299849942 KH Annotated Anodyne C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCCCC1 ZINC000299850201 KH Annotated Mild CC[C@]1(O)C[C@@H]2C[C@@H](c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)/C=C(/c3ccccc3)CCN(C2)C1 ZINC000299850365 KH Annotated Anodyne CC(C)COc1cc(C(=O)N(CC(=O)O)CC(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1 ZINC000299850961 KH Annotated Bother CC1(C)O[C@H]1CC[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 ZINC000299851188 KH Annotated Anodyne O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3C(=O)NC4(C3=O)c3ccccc3-c3ccccc34)ccc21 ZINC000299851706 KH Annotated Clean CC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)ccc1NC(=O)COCC(=O)O ZINC000299852202 KH Annotated Anodyne C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)c1ccccn1 ZINC000299852550 KH Annotated Mild C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)c1ccncc1 ZINC000299852692 KH Annotated Mild CCN(CC)CC(=O)OC/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000299852741 KH Annotated Mild O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3C(=O)NC(=O)C34c3ccccc3-c3ccccc34)ccc21 ZINC000299852748 KH Annotated Clean C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)c1cccnc1 ZINC000299852944 KH Annotated Mild C/C(C=O)=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000299853220 KH Annotated Reactive CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000299853358 KH Annotated Anodyne CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000299853359 KH Annotated Anodyne Cc1oc(=O)oc1COC(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1 ZINC000299853368 KH 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](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299853733 KH 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(CO)=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 ZINC000299853867 KH Annotated Mild C[C@@H]1CN(c2cnn(C/C=C\c3ccc(NC(=O)c4ccc5nonc5c4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000299853889 KH Annotated Anodyne C[C@@H]1CN(c2cnn(C/C=C\c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000299853948 KH Annotated Bother Cc1oc(=O)oc1COC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C ZINC000299854031 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](CO)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299854126 KH Annotated Mild CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000299854460 KH Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000299854461 KH Annotated Anodyne Cc1oc(=O)oc1COC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3Cl)c1c(=O)n2C ZINC000299854497 KH Annotated Anodyne CCOC(=O)c1nc(N(C(=O)c2ccc(F)c(F)c2)C(=O)c2ccc(F)c(F)c2)nc2nn(C)cc12 ZINC000299854606 KH Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2cccc3c2OCO3)C(C)C)ccc1OC ZINC000299854669 KH Annotated Anodyne COc1cc(-c2cc(COCc3cn(Cc4cc(C)cnc4N4CCSCC4)nn3)on2)cc(OC)c1OC ZINC000299854775 KH Annotated Anodyne COc1cc(C2=NO[C@@H](COCc3cn(Cc4cc(-c5ccccc5)cnc4N4CCOCC4)nn3)C2)cc(OC)c1OC ZINC000299854997 KH Annotated Anodyne COc1cc(C2=NO[C@H](COCc3cn(Cc4cc(-c5ccccc5)cnc4N4CCOCC4)nn3)C2)cc(OC)c1OC ZINC000299854999 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CCN3CCNCC3)O5)ccc2OC)c1 ZINC000299855015 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CCN3CCNCC3)O5)ccc2OC)c1 ZINC000299855017 KH Annotated Anodyne COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](Cc4cnc[nH]4)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000299855581 KH Annotated Bother COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](Cc4cnc[nH]4)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000299855582 KH Annotated Bother COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000299855583 KH Annotated Bother COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](Cc4cnc[nH]4)C(=O)OC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000299855584 KH Annotated Bother COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)C ZINC000299856669 KH Annotated Anodyne Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn2c(O)c1C ZINC000299856782 KH Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000299856959 KH Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000299857052 KH Annotated Mild CN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1 ZINC000299857179 KH Annotated Anodyne C=C[C@@]1(C)C[C@H](OC(=O)CNC[C@H](O)CN2C[C@H](c3ccnc4ccc(OC)nc34)OC2=O)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@H](C)[C@@H]1O ZINC000299859706 KH Annotated Mild O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)CCC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000299860405 KH Annotated Bother O=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)Nc1nnc(C(F)(F)F)s1 ZINC000299860656 KH Annotated Anodyne O=C(c1ccc(P(=O)(O)O)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(P(=O)(O)O)cc2O)cc(Cl)c1Cl ZINC000299860732 KH Annotated Anodyne CCNC(=O)Oc1c(OC)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C ZINC000299861532 KH Annotated Anodyne Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c(-c2cc([C@@H]3CCCN(C(=O)N[C@@H]4CCNC4)C3)n(CCN[C@@H]3CCNC3)n2)c1 ZINC000299861677 KH Annotated Anodyne Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c(-c2cc([C@H]3CCCN(C(=O)N[C@@H]4CCNC4)C3)n(CCN[C@@H]3CCNC3)n2)c1 ZINC000299861679 KH Annotated Anodyne O=C(N/N=C/c1cn(Cc2cc(-c3ccccc3)cnc2N2CCSCC2)nn1)c1ccc(F)cc1 ZINC000299861852 KH Annotated Reactive COc1ccc2c(c1OC(C)=O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C ZINC000299861901 KH Annotated Anodyne CN1CCN(CCCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1 ZINC000299862232 KH Annotated Anodyne CNC(=O)c1cc(OC)ccc1CC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(-c4cc(C)ncn4)ccc31)C2 ZINC000299863328 KH Annotated Anodyne COc1cc(-c2nc(SCc3ccc(F)cc3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC ZINC000299863923 KH Annotated Mild C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)n1 ZINC000299864350 KH Annotated Anodyne Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccc3NS(C)(=O)=O)nn2c(O)c1C ZINC000299864604 KH Annotated Anodyne C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O ZINC000299864628 KH Annotated Mild CN1CCN(CCCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1 ZINC000299864681 KH Annotated Anodyne C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccnc2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1OC(=O)c1cccnc1 ZINC000299865124 KH Annotated Mild CC(C)(C)OC(=O)N1CCC(N2C(=O)NC(=O)[C@@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1 ZINC000299865202 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCC(N2C(=O)NC(=O)[C@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1 ZINC000299865203 KH Annotated Anodyne COc1cc(COCc2cn(Cc3cc(-c4ccccc4)cnc3N3CCOCC3)nn2)cc(OC)c1OC ZINC000299865744 KH Annotated Anodyne O=c1ccc(-n2ccc3ccc(F)cc32)nn1Cc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1 ZINC000299866004 KH Annotated Anodyne C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(C(F)(F)F)cc2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O ZINC000299866399 KH Annotated Mild COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@H](C)[C@@H]1C(=O)O ZINC000299866545 KH Annotated Anodyne COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C ZINC000299867275 KH Annotated Anodyne C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c4C)[C@](C)(O)/C3=C\C=N\O ZINC000299870214 KH Annotated Mild C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c4C)[C@@](C)(O)/C3=C\C=N\O ZINC000299870289 KH Annotated Mild O=C(CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1)NNC(=S)NCc1ccccc1 ZINC000299870662 KH Annotated Reactive O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1C=NOCc1c(F)cccc1Cl ZINC000299872394 KH Annotated Mild O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1C=NOCc1c(F)cccc1Cl ZINC000299872395 KH 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)NCCCOC)cc21 ZINC000299873732 KH 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)NCCCOC)cc21 ZINC000299873733 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1)[C@H](O)c1ccccc1 ZINC000299873852 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1)[C@@H](O)c1ccccc1 ZINC000299873853 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299873910 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299873911 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000299873981 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000299873982 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 ZINC000299874135 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 ZINC000299874136 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299874184 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299874185 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000299874188 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000299874189 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 ZINC000299874190 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299874232 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299874233 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000299874267 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000299874268 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC ZINC000299874303 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OC ZINC000299874304 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1OC ZINC000299874305 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000299874353 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000299874354 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000299874355 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299874356 KH Annotated Anodyne C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4C[C@@H](O[C@@H]5C[C@@](O)(C(C)=O)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@H](C)[C@@H]4O)[C@H]3C[C@@H]12 ZINC000299874374 KH Annotated Mild C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4C[C@@H](O[C@@H]5C[C@@](O)(C(C)=O)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@H](C)[C@@H]4O)[C@H]3C[C@@H]12 ZINC000299874375 KH Annotated Mild C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4C[C@@H](O[C@@H]5C[C@@](O)(C(C)=O)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@H](C)[C@@H]4O)[C@H]3C[C@H]12 ZINC000299874376 KH Annotated Mild C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4C[C@@H](O[C@@H]5C[C@@](O)(C(C)=O)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@H](C)[C@@H]4O)[C@H]3C[C@H]12 ZINC000299874377 KH Annotated Mild Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000299874442 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000299874524 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000299874525 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000299874756 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000299874757 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000299874758 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299874825 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299874826 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299874901 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299874902 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299874903 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000299874941 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000299874942 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000299874986 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000299874987 KH Annotated Anodyne O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299875038 KH Annotated Anodyne O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299875039 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299875067 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299875068 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000299875073 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000299875074 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000299875075 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000299875076 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299875269 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299875270 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299875304 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299875305 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299875317 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299875318 KH 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)ccc3OC)C2)c1 ZINC000299875344 KH 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)ccc3OC)C2)c1 ZINC000299875345 KH 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)ccc3OC)C2)c1 ZINC000299875346 KH 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)ccc3OC)C2)c1 ZINC000299875347 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299875353 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299875354 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299875399 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299875400 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299875502 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000299875503 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299875637 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299875638 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299875639 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299875640 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299875927 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299875928 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299875929 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299875930 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000299875964 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000299875965 KH 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/c2ccc(OC)c(OC)c2OC)C1 ZINC000299875996 KH 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/c2ccc(OC)c(OC)c2OC)C1 ZINC000299875997 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000299876025 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000299876026 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299876030 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299876031 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299876032 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000299876073 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000299876074 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299876146 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299876147 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299876148 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299876196 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299876197 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299876359 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299876360 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000299876461 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000299876462 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000299876463 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1 ZINC000299876464 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000299876519 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000299876520 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299876524 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299876525 KH Annotated Anodyne O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299876528 KH Annotated Anodyne O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299876529 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1)CC(C)(C)C ZINC000299876576 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1)CC(C)(C)C ZINC000299876577 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299876660 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299876661 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000299876662 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000299876663 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299876682 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299876683 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299876684 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299876685 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000299876719 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000299876720 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000299876721 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000299876722 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000299876734 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000299876735 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299876834 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299876835 KH Annotated Anodyne CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000299876925 KH Annotated Anodyne CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000299876926 KH Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299877068 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877449 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877450 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299877508 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299877509 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299877510 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299877511 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000299877535 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000299877536 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000299877543 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000299877544 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877557 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877558 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299877559 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299877560 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](NC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)[C@@H](O)[C@@H](C)O1 ZINC000299877561 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](NC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)[C@@H](O)[C@@H](C)O1 ZINC000299877562 KH Annotated Clean Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299877584 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299877585 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299877616 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299877617 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299877618 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299877619 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877703 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877704 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877705 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877708 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877709 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)c(OC)cc1Cl ZINC000299877710 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000299877715 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000299877716 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299877725 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299877726 KH Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299877765 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299877766 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299877767 KH Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299877768 KH Annotated Mild CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299877932 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299877933 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000299877954 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000299877955 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000299877958 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000299877959 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000299877960 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000299877961 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000299877987 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000299877988 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000299877989 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299878001 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299878002 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000299878104 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299878114 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299878115 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299878116 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299878121 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299878122 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000299878147 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000299878148 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000299878149 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000299878150 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000299878173 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000299878174 KH Annotated Anodyne CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299878403 KH Annotated Anodyne CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000299878404 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299878443 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000299878444 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299878445 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299878446 KH Annotated Anodyne CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000299878628 KH Annotated Anodyne CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000299878629 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299878634 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299878635 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299878649 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299878650 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000299878651 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299878746 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299878747 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 ZINC000299878769 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 ZINC000299878770 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000299878786 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC ZINC000299878787 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299878869 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299878870 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000299878887 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299878892 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299878893 KH Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000299878897 KH Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000299878898 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299878969 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299878970 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)C(=O)c1ccccc1 ZINC000299878978 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 ZINC000299878979 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)C(=O)c1ccccc1 ZINC000299878980 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000299879132 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000299879133 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000299879264 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000299879265 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299879282 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299879283 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299879384 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299879385 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299879386 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC ZINC000299879395 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OC ZINC000299879396 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1OC ZINC000299879397 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000299879511 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000299879512 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299879555 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299879556 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000299879569 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000299879570 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000299879648 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000299879649 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299879718 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299879719 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299879763 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299879764 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299879765 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299879766 KH Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299879767 KH Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299879768 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299879860 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299879861 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000299879914 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000299879915 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299880094 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299880095 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000299880192 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299880252 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299880253 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299880407 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299880480 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299880481 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299880533 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299880534 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299880548 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299880549 KH 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)NCCCN3CCCC3)cc21 ZINC000299880605 KH 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)NCCCN3CCCC3)cc21 ZINC000299880606 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299880665 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299880666 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000299880678 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000299880679 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000299880686 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000299880687 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299880694 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000299880695 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000299880805 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000299880806 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000299880807 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299880814 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299880815 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000299880899 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000299880900 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299881033 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299881034 KH Annotated Anodyne CC(C)(O)/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 ZINC000299881074 KH Annotated Mild CC(C)(O)/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 ZINC000299881075 KH Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000299881316 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000299881317 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC ZINC000299881318 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC ZINC000299881319 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000299881331 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000299881332 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299881362 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000299881363 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299881374 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299881375 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299881376 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299881395 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000299881396 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299881415 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299881416 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299881457 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299881458 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299881459 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000299881588 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000299881589 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000299881685 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000299881686 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000299881687 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000299881688 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1)c1ccccc1 ZINC000299881814 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1)c1ccccc1 ZINC000299881815 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000299881816 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000299881817 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000299881836 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000299881837 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299881853 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299881854 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299881876 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299881877 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299881880 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299881881 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299881882 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299881883 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299881940 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299881941 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299881942 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299882054 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000299882055 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299882056 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000299882079 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000299882080 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299882105 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C ZINC000299882106 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000299882160 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000299882161 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882247 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882248 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000299882259 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299882260 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299882499 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299882500 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882624 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882625 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882626 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000299882637 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299882638 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000299882641 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000299882642 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000299882643 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000299882644 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299882649 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299882650 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299882651 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC ZINC000299882674 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000299882675 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC ZINC000299882676 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299882783 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299882784 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000299883021 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000299883022 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299883111 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000299883112 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299883141 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299883142 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299883202 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000299883203 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299883204 KH 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 ZINC000299883205 KH 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 ZINC000299883206 KH 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 ZINC000299883207 KH 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 ZINC000299883208 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299883232 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299883233 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299883234 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 ZINC000299883241 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 ZINC000299883242 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 ZINC000299883243 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299883343 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299883344 KH Annotated Anodyne Cc1ccc2c(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 ZINC000299883371 KH Annotated Anodyne Cc1ccc2c(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 ZINC000299883372 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000299883466 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000299883467 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000299883468 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000299883469 KH 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)N3CCN(c4ncccn4)CC3)cc21 ZINC000299883508 KH 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)N3CCN(c4ncccn4)CC3)cc21 ZINC000299883509 KH Annotated Anodyne CN1CCC[C@@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000299883606 KH Annotated Anodyne CN1CCC[C@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000299883607 KH Annotated Anodyne Cc1cc2c(c3oc([C@]4(C)O[C@@H]4[C@@H]4O[C@@H]4C)cc(=O)c13)C(=O)c1c(O)c([C@H]3C[C@](C)(N(C)C)[C@H](O)[C@@H](C)O3)cc([C@H]3C[C@H](N(C)C)[C@H](O)[C@@H](C)O3)c1C2=O ZINC000299883782 KH Annotated Clean COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000299883820 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000299883821 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299883888 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299883889 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299884044 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299884045 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000299884054 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC ZINC000299884055 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC ZINC000299884056 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884073 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884074 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884075 KH Annotated Anodyne O=C(NCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1 ZINC000299884077 KH Annotated Anodyne O=C(NCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1 ZINC000299884078 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000299884090 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000299884091 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299884092 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299884143 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299884144 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299884145 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299884150 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299884151 KH 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)NCCCN3CCCC3=O)cc21 ZINC000299884182 KH 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)NCCCN3CCCC3=O)cc21 ZINC000299884183 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)OCC ZINC000299884214 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)OCC ZINC000299884215 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000299884248 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299884249 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299884250 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C ZINC000299884291 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C ZINC000299884292 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000299884295 KH Annotated Anodyne CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000299884296 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN)c1ccccc1 ZINC000299884301 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN)c1ccccc1 ZINC000299884302 KH Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299884304 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884314 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884315 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884316 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC ZINC000299884341 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OC ZINC000299884342 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1OC ZINC000299884343 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299884362 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000299884363 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299884373 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299884374 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299884375 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299884376 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000299884458 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000299884459 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000299884460 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299884510 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299884511 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299884555 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299884556 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299884666 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299884667 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000299884670 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000299884671 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000299884777 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000299884778 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884847 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884848 KH Annotated Anodyne Cc1ccc2c(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 ZINC000299884884 KH Annotated Anodyne Cc1ccc2c(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 ZINC000299884885 KH Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299884886 KH Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299884887 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000299884888 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000299884889 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000299884894 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000299884895 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299884997 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000299884998 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299885131 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299885132 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299885133 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299885147 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299885148 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299885227 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299885228 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299885231 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299885232 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000299885247 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000299885248 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299885318 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299885319 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299885367 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299885368 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C ZINC000299885378 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C ZINC000299885379 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299885475 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299885724 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299885725 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299885751 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299885752 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299885768 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299885769 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000299885841 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000299885842 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000299885843 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299885854 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299885855 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000299885863 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000299885864 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299885886 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299885887 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000299885892 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000299885893 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000299885904 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000299885905 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000299885997 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000299885998 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000299885999 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000299886000 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000299886045 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000299886046 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299886114 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299886115 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886176 KH Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886177 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886254 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886255 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000299886256 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000299886302 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000299886303 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000299886304 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299886331 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299886332 KH 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 ZINC000299886346 KH 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 ZINC000299886347 KH 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 ZINC000299886348 KH 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 ZINC000299886349 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299886363 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299886364 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299886365 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299886366 KH 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]3CCCCNC3=O)ccc1O2 ZINC000299886406 KH 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]3CCCCNC3=O)ccc1O2 ZINC000299886407 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C(C)C)C(=O)N2 ZINC000299886522 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C(C)C)C(=O)N2 ZINC000299886523 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000299886530 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299886531 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299886532 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000299886556 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000299886557 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299886580 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC ZINC000299886581 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000299886590 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000299886591 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000299886592 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 ZINC000299886593 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299886603 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299886604 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299886769 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299886770 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299886792 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299886793 KH Annotated Anodyne C[C@@H]1[C@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C ZINC000299886798 KH Annotated Anodyne C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C ZINC000299886799 KH Annotated Anodyne C[C@@H]1[C@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C ZINC000299886800 KH Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299886822 KH Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299886823 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299886866 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299886867 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000299886903 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000299886904 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000299886951 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)CC(C)(C)C ZINC000299886952 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000299886964 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC ZINC000299886965 KH Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC ZINC000299886966 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000299887116 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000299887117 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000299887118 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000299887119 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299887264 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299887265 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 ZINC000299887280 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 ZINC000299887281 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC ZINC000299887317 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC ZINC000299887318 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000299887319 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299887352 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299887353 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299887354 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299887396 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299887397 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000299887440 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000299887441 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000299887442 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299887555 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299887556 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000299887664 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)OCC ZINC000299887665 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299887674 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299887675 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000299887694 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000299887695 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000299887724 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000299887725 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1)OCC ZINC000299887732 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1)OCC ZINC000299887733 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OCC ZINC000299887734 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299887737 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299887738 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@H](O)CC ZINC000299887763 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@@H](O)CC ZINC000299887764 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@H](O)CC ZINC000299887765 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000299887785 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000299887821 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000299887822 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000299887823 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000299887869 KH Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000299887870 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000299887878 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000299887879 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000299887906 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000299887907 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000299887908 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 ZINC000299887909 KH Annotated Anodyne CC(C)(O)CC[C@@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@@H]4C[C@H](O)C(=O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299887933 KH Annotated Anodyne CC(C)(O)CC[C@@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@H](O)C(=O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299887934 KH Annotated Anodyne CC(C)(O)CC[C@@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@@H]4C[C@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000299887935 KH Annotated Anodyne CC(C)(O)CC[C@@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000299887936 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000299888016 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000299888017 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299888048 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299888049 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000299888050 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299888086 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299888087 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299888094 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299888095 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299888124 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000299888125 KH 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 ZINC000299888134 KH 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 ZINC000299888135 KH 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 ZINC000299888136 KH Annotated Anodyne CCOC(=O)C1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)CC1 ZINC000003012089 KH Annotated Anodyne CCOC(=O)C1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)c(OC)c2)N3)CC1 ZINC000003012091 KH Annotated Anodyne CCOC(=O)C1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)CC1 ZINC000003012093 KH Annotated Anodyne CCOC(=O)C1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)c(OC)c2)N3)CC1 ZINC000003012095 KH Annotated Anodyne O=C(N[C@H]1CCCCNC1=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2ccccc2Cl)c1 ZINC000003019982 KH Annotated Anodyne NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc3c2)CC1 ZINC000003052324 KH Annotated Anodyne CN(c1ccc(OCC(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000003268978 KH Annotated Anodyne COc1ccc(C(OC[C@@H]2O[C@H](n3cc(I)c(O)nc3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000301055114 KH Annotated Anodyne COc1ccc(C(OC[C@@H]2O[C@H](n3cc(I)c(O)nc3=O)[C@@H](OC)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000301055115 KH Annotated Anodyne COc1ccc(C(OC[C@@H]2O[C@H](n3cc(I)c(O)nc3=O)[C@H](OC)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000301055116 KH Annotated Anodyne CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@H]([C@@H](C)/C=C\[C@H]1OC)[C@H](C)[C@@H](O)[C@H]2OC ZINC000301055142 KH Annotated Anodyne CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@H]([C@@H](C)/C=C\[C@H]1OC)[C@@H](C)[C@@H](O)[C@H]2OC ZINC000301055143 KH Annotated Anodyne CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@H]([C@@H](C)/C=C\[C@H]1OC)[C@H](C)[C@H](O)[C@H]2OC ZINC000301055144 KH Annotated Anodyne CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@H]([C@@H](C)/C=C\[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC ZINC000301055145 KH Annotated Anodyne COC(=O)[C@@H]1O[C@H](OBr)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000306146123 KH Annotated Anodyne COC(=O)[C@@H]1O[C@@H](OBr)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000306146124 KH Annotated Anodyne CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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](O)[C@@H]1C ZINC000306146378 KH Annotated Anodyne CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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](O)[C@@H]1C ZINC000306146379 KH Annotated Anodyne CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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](O)[C@H]1C ZINC000306146380 KH Annotated Anodyne CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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](O)[C@H]1C ZINC000306146381 KH 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]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000306146740 KH 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]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000306146741 KH 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]2C[C@H](O)[C@H](/C=C/C=C/C=C\C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000306146742 KH 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]2C[C@H](O)[C@H](/C=C/C=C/C=C\C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000306146743 KH Annotated Anodyne C[n+]1ccc([C@@H]2c3ccc([nH]3)[C@H](c3cc[n+](C)cc3)[C@H]3C=C[C@@H](N3)[C@@H](c3cc[n+](C)cc3)c3ccc([nH]3)[C@@H](c3cc[n+](C)cc3)[C@H]3C=C[C@H]2N3)cc1 ZINC000306146863 KH Annotated Clean C[n+]1ccc([C@@H]2c3ccc([nH]3)[C@H](c3cc[n+](C)cc3)[C@H]3C=C[C@@H](N3)[C@@H](c3cc[n+](C)cc3)c3ccc([nH]3)[C@H](c3cc[n+](C)cc3)[C@H]3C=C[C@H]2N3)cc1 ZINC000306146864 KH Annotated Clean C[n+]1ccc([C@@H]2c3ccc([nH]3)[C@H](c3cc[n+](C)cc3)[C@H]3C=C[C@@H](N3)[C@H](c3cc[n+](C)cc3)c3ccc([nH]3)[C@H](c3cc[n+](C)cc3)[C@H]3C=C[C@H]2N3)cc1 ZINC000306146865 KH Annotated Clean C[n+]1ccc([C@@H]2c3ccc([nH]3)[C@@H](c3cc[n+](C)cc3)[C@H]3C=C[C@@H](N3)[C@@H](c3cc[n+](C)cc3)c3ccc([nH]3)[C@@H](c3cc[n+](C)cc3)[C@H]3C=C[C@H]2N3)cc1 ZINC000306146866 KH Annotated Clean CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@@H](O)/C=C\C(C)C)C(=O)N(C)C1 ZINC000306146881 KH Annotated Mild CCCCCCCCN1CC(=O)N2[C@@H]([C@@H]3CC[C@H]4OCO[C@@H]4C3)[C@H]3N[C@H]4CCCC[C@H]4[C@H]3C[C@@H]2C1=O ZINC000306147073 KH Annotated Mild CCCCCCCCN1CC(=O)N2[C@@H]([C@@H]3CC[C@H]4OCO[C@H]4C3)[C@H]3N[C@H]4CCCC[C@H]4[C@H]3C[C@@H]2C1=O ZINC000306147074 KH Annotated Mild CCCCCCCCN1CC(=O)N2[C@@H]([C@@H]3CC[C@@H]4OCO[C@@H]4C3)[C@H]3N[C@H]4CCCC[C@H]4[C@H]3C[C@@H]2C1=O ZINC000306147075 KH Annotated Mild CCCCCCCCN1CC(=O)N2[C@@H]([C@@H]3CC[C@@H]4OCO[C@H]4C3)[C@H]3N[C@H]4CCCC[C@H]4[C@H]3C[C@@H]2C1=O ZINC000306147076 KH Annotated Mild CC(=O)OC[C@@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C5O)C(=O)C[C@H](C)[C@H]4OC(C)=O)ccc(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2OC(C)=O ZINC000306147463 KH Annotated Mild CC(=O)OC[C@@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C5O)C(=O)C[C@@H](C)[C@@H]4OC(C)=O)ccc(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2OC(C)=O ZINC000306147464 KH Annotated Mild CC(=O)OC[C@@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C5O)C(=O)C[C@H](C)[C@@H]4OC(C)=O)ccc(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2OC(C)=O ZINC000306147465 KH Annotated Mild CC(=O)OC[C@@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C5O)C(=O)C[C@@H](C)[C@H]4OC(C)=O)ccc(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2OC(C)=O ZINC000306147466 KH Annotated Mild C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000031155683 KH Annotated Anodyne C[C@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000031155688 KH Annotated Anodyne C[C@@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000031155692 KH Annotated Anodyne C[C@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000031155697 KH Annotated Anodyne CC1(C)C/N=C/[C@@](C)(OCc2ccccc2)C(=O)NC(C)(C)C/N=C/[C@](C)(OCc2ccccc2)C(=O)N1 ZINC000031851342 KH Annotated Anodyne CC1(C)C/N=C/[C@](C)(OCc2ccccc2)C(=O)NC(C)(C)C/N=C/[C@](C)(OCc2ccccc2)C(=O)N1 ZINC000031851346 KH Annotated Anodyne Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2-c2ccccc2)cc1 ZINC000031861113 KH Annotated Mild Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2-c2ccccc2)cc1 ZINC000031861114 KH Annotated Mild COc1cc([C@H]2c3cc(OC(C)=O)c(OC)cc3C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)ccc1OC(C)=O ZINC000032064567 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1c2ccccc2[C@@H]2CCc3c([nH]c4ccccc34)[C@@H]21 ZINC000032069740 KH Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](N2c3ccccc3[C@@H]3CCc4c([nH]c5ccccc45)[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000032069744 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H](N2c3ccccc3[C@@H]3CCc4c([nH]c5ccccc45)[C@@H]32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000032069747 KH Annotated Anodyne CC(=O)O[C@H]1CO[C@H](N2c3ccccc3[C@@H]3CCc4c([nH]c5ccccc45)[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000032069751 KH Annotated Anodyne C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000033356974 KH Annotated Anodyne C[C@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000033356976 KH Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000033356978 KH Annotated Anodyne C[C@H]1CCC[C@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000033356982 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000033363649 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000033363653 KH Annotated Anodyne O=C(O)COc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000033602680 KH Annotated Mild O=C1CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)CO1 ZINC000033693007 KH Annotated Anodyne O=C1CCCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)CO1 ZINC000033693009 KH Annotated Anodyne COC(=O)CC[C@H](/C=C\C=C1/C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O ZINC000033820505 KH Annotated Mild COC(=O)CC[C@H](/C=C/C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O ZINC000033820506 KH Annotated Mild COc1cc2cc(c1O)Oc1ccc(cc1)/C=C\C(=O)NCCc1c[nH]c3ccc(cc13)O[C@@H](CO)[C@@H]2O ZINC000033831934 KH Annotated Anodyne COC(=O)C[C@]1(OC(=O)[C@H]2C(OC)=C[C@]34CCCN3CCCc3cc5c(cc3[C@@H]24)OCO5)CCC(C)(C)O1 ZINC000033832245 KH Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C ZINC000033833934 KH Annotated Mild in-vitro biogenic CC(C)(O)/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 ZINC000033838239 KH Annotated Anodyne CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@H](OCCCCO)C2)c2ccccc21 ZINC000033851640 KH Annotated Anodyne N=C(NCc1cccc(CNC(=O)[C@H](Cc2ccccc2)c2ccccc2)c1)NC(=O)NC[C@H]1CCCO1 ZINC000034026582 KH Annotated Anodyne in-vivo CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C ZINC000034026762 KH Annotated Anodyne CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C ZINC000034026763 KH Annotated Anodyne Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2 ZINC000034038683 KH Annotated Anodyne C[C@H](C[C@H](O)[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 ZINC000034109431 KH Annotated Anodyne CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)C2 ZINC000034149068 KH Annotated Mild CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO ZINC000034158763 KH Annotated Anodyne CNCCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCCc1ccc2[nH]/c(=N/C(C)=O)[nH]c2c1 ZINC000034471391 KH Annotated Anodyne C[C@H](Nc1c(-c2c(F)cc(OCCN3CCOCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F ZINC000034561547 KH Annotated Anodyne Cc1ccccc1/C=C1\CS(=O)(=O)C[C@@H]2C1=NN(CCCN1CCN(C)CC1)[C@@H]2c1ccccc1C ZINC000034588909 KH Annotated Anodyne Cc1ccccc1/C=C1\CS(=O)(=O)C[C@H]2C1=NN(CCCN1CCN(C)CC1)[C@@H]2c1ccccc1C ZINC000034588911 KH Annotated Anodyne COc1ccc2ncc(F)c(CCN3C[C@@H]4CCC[C@]4(CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000034608698 KH Annotated Anodyne COc1ccc2ncc(F)c(CCN3C[C@H]4CCC[C@]4(CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000034608699 KH Annotated Anodyne CNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCNC(=O)Nc3ccccc3)cccc12 ZINC000034638545 KH Annotated Clean CC1(C)CC(=O)C=C(N2CC[C@H](Oc3ccc([C@H](Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)C2)C1 ZINC000034689179 KH Annotated Mild Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)C(=O)N3CCC(C)CC3)ccc2o1 ZINC000034689207 KH Annotated Reactive COC(=O)CN([C@H]1CCCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(=O)OC)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1 ZINC000034689257 KH Annotated Mild COC(=O)CN([C@@H]1CCCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(=O)OC)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1 ZINC000034689258 KH Annotated Mild O=C(CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1)ON1CCOCC1 ZINC000034689267 KH Annotated Mild CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(CCc4ccccc4)c(O)cc3O)CC2)cc1 ZINC000034717855 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@H](OC(=O)/C(C)=C\C)c1cc(OC)c2c(c1)OCO2 ZINC000034784040 KH Annotated Anodyne C=CC[C@@H]1/C=C(\C)CCOC(=O)OC(=O)CCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000034799815 KH Annotated Reactive O=C1CCNC(=O)CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1 ZINC000034799842 KH Annotated Anodyne NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1SSc1cc(Cl)c(C(=O)N2CCCC2)cc1S(N)(=O)=O ZINC000034799861 KH Annotated Reactive CCCCCCC[C@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@@H](CC(C)C)NCC)[C@H](O)CS ZINC000034801650 KH Annotated Mild CCCCCCC[C@@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@@H](CC(C)C)NCC)[C@H](O)CS ZINC000034801651 KH Annotated Mild CCCCCCC[C@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@@H](CC(C)C)NCC)[C@@H](O)CS ZINC000034801652 KH Annotated Mild CCCCCCC[C@@H](C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)[C@@H](CC(C)C)NCC)[C@@H](O)CS ZINC000034801653 KH Annotated Mild O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000034802116 KH Annotated Anodyne O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000034802120 KH Annotated Anodyne Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)NCCCN(C)C)cc2Cl)c(C)c1 ZINC000034817558 KH Annotated Anodyne COc1ccc(-n2nc(C(=O)NC/C(O)=N/c3cnc4ccccc4c3)c3ccccc3c2=O)cc1OC ZINC000034858553 KH Annotated Mild CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(CC)C3=O)C2)CC1 ZINC000034946515 KH Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(CCN(CC)C3=O)C2)CC1 ZINC000034946517 KH Annotated Anodyne CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(C(C)C)C3=O)C2)CC1 ZINC000034946614 KH Annotated Anodyne CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(CCN(C(C)C)C3=O)C2)CC1 ZINC000034946616 KH Annotated Anodyne O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ccc(OC(F)(F)F)c12 ZINC000003591425 KH Annotated Anodyne CCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1SCC(=O)O ZINC000003611258 KH Annotated Anodyne COC(=O)c1[nH]c2c(O)cc3c(c2c1C(=O)OC)[C@H](CCl)CN3C(=O)c1cc2cc(OC)ccc2[nH]1 ZINC000003809145 KH Annotated Reactive O=C(NCc1ccccc1)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O ZINC000003810475 KH Annotated Anodyne O=C(NCc1ccccc1)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O ZINC000003810477 KH Annotated Anodyne COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCN1C(=O)c3ccccc3C1=O)=C2 ZINC000003813967 KH Annotated Anodyne Cn1cncc1CN1C[C@H](N(Cc2ccsc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000003816290 KH Annotated Mild in-vivo Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1 ZINC000003838290 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)CC(C)(C)C)C2)cc(OC)c1OC ZINC000003914865 KH Annotated Anodyne CCC(CC)NC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003914866 KH Annotated Anodyne CCC[C@@H](C)NC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003914868 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@H](C)C(C)(C)C)C2)cc(OC)c1OC ZINC000003914869 KH Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@H](C)CC(C)C)C2)cc(OC)c1OC ZINC000003914871 KH Annotated Anodyne CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000003915798 KH Annotated Anodyne CC(=O)N[C@H](C[S@](=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000003915847 KH 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]1OC(=O)C(C)C ZINC000003916486 KH Annotated Mild CO[C@H](C(=O)O)c1cccc(NC(=O)NCC(=O)N2[C@H](C(=O)OC(C)(C)C)CS[C@@H]2c2ccccc2F)c1 ZINC000003916787 KH Annotated Anodyne investigational CO[C@H]1C[C@@H](O)[C@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2c(Cl)c(C)[nH]c(=O)c2c1O)C[C@H]5OCO4 ZINC000003917373 KH Annotated Anodyne COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4Cl)SCC(=O)N5)[C@H](F)C3)c2c1 ZINC000003917545 KH Annotated Anodyne C/C=C/C=C/c1cc2c(F)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 ZINC000003917861 KH Annotated Mild COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(O)nc(/C=N/OC(C)C)cc1c2Br)C3=O ZINC000003917872 KH Annotated Mild COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000003924557 KH Annotated Reactive in-vitro N#Cc1ccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)cc1 ZINC000003926102 KH Annotated Mild N#Cc1cccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)c1 ZINC000003926105 KH Annotated Mild CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCC3)cc2)C(=O)O)n1 ZINC000003926629 KH Annotated Anodyne C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1 ZINC000003926647 KH Annotated Mild CNc1ccc(/C=C/C(=O)N2C[C@@H](CBr)c3c2cc(OC(=O)N(C)C)c2c3C(=O)[C@](C)(C(=O)OC)N2)cc1 ZINC000003927653 KH Annotated Reactive NC(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CNCCc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000003930602 KH Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000003932732 KH Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000003938049 KH Annotated Anodyne COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)[C@@H]1C=C[C@]3(C2)C(=C(O)c2c(O)cc(C)cc2[C@@H]3OC(C)=O)C1=O ZINC000003939965 KH Annotated Mild O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@@H]2CS(=O)(=O)Cc3ccccc32)C1=O)O[C@H]1CCOC1 ZINC000003943906 KH Annotated Anodyne O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1 ZINC000003947838 KH Annotated Anodyne O=C(NCCCc1nc2nc(N3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]c1=O)OCc1ccccc1 ZINC000003955283 KH Annotated Anodyne CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O ZINC000003959577 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1 ZINC000003965032 KH Annotated Anodyne C=CCC(CC=C)C(=O)OC[C@@H](CN1C[C@H]2CCC[C@@H](C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1 ZINC000003972822 KH Annotated Mild CCCCCN1C[C@@H]2N(C(=O)OCCc3ccc(O)cc3)CCC(=O)N2[C@@H](CCc2ccccc2)C1=O ZINC000003973586 KH Annotated Anodyne COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2 ZINC000003973872 KH Annotated Anodyne COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1 ZINC000003977732 KH Annotated Anodyne CC(C)=CCNC(=N)NCCC[C@@H]1Nc2ccc(C(=O)OC/C(C)=C/CNC(=N)N)cc2[C@@H]2[C@H]1CCN2C(=N)NCC=C(C)C ZINC000003981012 KH Annotated Anodyne C/C=C/[C@H](CC(=O)O)NC(=O)CN(CCCOC)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 ZINC000003981130 KH Annotated Anodyne Cc1cc(N(C)C)c2cc(NC(=O)c3cccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)n3)ccc2[n+]1C ZINC000003986155 KH Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2N)C1=O ZINC000003986216 KH Annotated Anodyne CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2cccnc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1 ZINC000003988879 KH Annotated Anodyne CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccncc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1 ZINC000003988880 KH Annotated Anodyne C[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1 ZINC000003988882 KH Annotated Anodyne Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C ZINC000003989594 KH Annotated Reactive Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C ZINC000003989597 KH Annotated Reactive CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1 ZINC000003990365 KH Annotated Anodyne in-vivo CCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 ZINC000003998819 KH Annotated Bother COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C)CC[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@]3(C)[C@@H]1C2 ZINC000035051088 KH Annotated Anodyne CC1(C)C[C@@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CO2)c2cc(Br)ccc2O1 ZINC000035079530 KH Annotated Anodyne CC1(C)C[C@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CO2)c2cc(Br)ccc2O1 ZINC000035079532 KH Annotated Anodyne COc1cc2c(c(OC)c1OC)C(=O)[C@@H]1c3ccc([N+](=O)[O-])cc3C(=O)N(CCCBr)[C@H]21 ZINC000035079972 KH Annotated Reactive COc1cc2c(c(OC)c1OC)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCBr)C2=O ZINC000035079982 KH Annotated Reactive CN(CCN1CCOCC1)c1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000035242414 KH Annotated Clean C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]3O)c21 ZINC000035269521 KH Annotated Bother CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)s1 ZINC000035329162 KH Annotated Mild C[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000035454872 KH Annotated Anodyne C[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000035454877 KH Annotated Anodyne C[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000035454879 KH Annotated Anodyne C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000035454883 KH Annotated Anodyne COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1 ZINC000035903907 KH Annotated Anodyne C=C1C[C@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)CC[C@@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000035903930 KH Annotated Mild in-vitro biogenic NC(N)=NS(=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 ZINC000036107573 KH Annotated Mild CC1=C(NCCCNCCCCNCCCNC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000036113903 KH Annotated Mild CS(=O)(=O)NC[C@@H]1C[C@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000036126633 KH Annotated Anodyne CS(=O)(=O)NC[C@H]1C[C@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000036126634 KH Annotated Anodyne CCC(CC)(NS(=O)(=O)c1c(C)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1 ZINC000036143847 KH Annotated Mild O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1C1CC1 ZINC000036175596 KH Annotated Anodyne O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CC1 ZINC000036175612 KH Annotated Anodyne CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C ZINC000036216229 KH Annotated Anodyne CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C ZINC000036216338 KH Annotated Anodyne CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C ZINC000036216344 KH Annotated Anodyne CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C ZINC000036216348 KH Annotated Anodyne CC(C)Cc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000036289067 KH Annotated Anodyne CC(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 ZINC000036295005 KH Annotated Anodyne FC(F)(F)Oc1ccc(OC2CC2)c(CN[C@H]2CC[C@@H]3N[C@@]2(c2ccccc2)C[C@H]3c2nn[nH]n2)c1 ZINC000036324144 KH Annotated Anodyne CCOCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000036330383 KH Annotated Anodyne COCCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000036330393 KH Annotated Anodyne C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1CNS(C)(=O)=O ZINC000036330421 KH Annotated Anodyne C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1CNS(C)(=O)=O ZINC000036330422 KH Annotated Anodyne C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(CNS(C)(=O)=O)cc1 ZINC000036330433 KH Annotated Anodyne C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(CNS(C)(=O)=O)cc1 ZINC000036330434 KH Annotated Anodyne C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(CNS(C)(=O)=O)c1 ZINC000036330435 KH Annotated Anodyne C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(CNS(C)(=O)=O)c1 ZINC000036330436 KH Annotated Anodyne COc1ccc(CN2C[C@@H]3C[C@H](c4ccc(N(C)C)c5ccccc45)N4C(=O)N(CCN5CCOCC5)C(=O)[C@@]34C2)cc1NC(C)=O ZINC000036331665 KH Annotated Clean COc1ccc(CN2C[C@H]3C[C@H](c4ccc(N(C)C)c5ccccc45)N4C(=O)N(CCN5CCOCC5)C(=O)[C@@]34C2)cc1NC(C)=O ZINC000036331668 KH Annotated Clean Nc1ncnc2nc(-c3ccc(N4CCC(O)([C@@H]5CCOC5=O)CC4)nc3)cc(-c3cccc(Br)c3)c12 ZINC000036338403 KH Annotated Anodyne COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC ZINC000036348630 KH Annotated Anodyne O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC[C@H](NS(=O)(=O)O)C3)ccc2c1 ZINC000036351883 KH Annotated Anodyne O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC[C@@H](NS(=O)(=O)O)C3)ccc2c1 ZINC000036351884 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(C)=C\C ZINC000036374493 KH Annotated Anodyne COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000036375567 KH Annotated Anodyne COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000036375674 KH Annotated Anodyne O=C(N1CCOCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000036375688 KH Annotated Anodyne O=C(N1CCOCC1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000036375959 KH Annotated Anodyne COC(=O)[C@@H]1C[C@@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@@H]2N(C)c2ccccc23)N1C(C)=O ZINC000036381844 KH Annotated Bother COc1ccc(NC(=O)c2cccc3c2C(=O)c2ccc(-c4cnc(OC)nc4)cc2S3(=O)=O)cc1 ZINC000036382288 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC[C@@H]4CCCO4)c2C3=O)cc1OC ZINC000036384301 KH Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cc(C(C)=O)cs3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386457 KH Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(C(C)=O)cc3)c(OC)c1)N1CCCC[C@@]21C(=O)OC ZINC000036386521 KH Annotated Anodyne CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCCN)nn1 ZINC000036386758 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C ZINC000036387228 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C ZINC000036389032 KH Annotated Anodyne COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1 ZINC000036389415 KH Annotated Anodyne Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000036411872 KH Annotated Anodyne COCCOCCOC(=O)OCn1ccc(=N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1 ZINC000377769343 KH Annotated Mild CC(C)[C@@H](N)C(=O)OCn1ccc(=N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1 ZINC000377769382 KH Annotated Mild O=C(O)CCC(=O)NS(=O)(=O)c1ccc(-[n+]2[nH]c(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1 ZINC000377805987 KH Annotated Anodyne O=[n+]1[nH]c2c(I)cnn2c2cc(OCc3ccccc3OC(F)(F)F)ccc21 ZINC000377815835 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)n(O)c4ccc(Cl)cc4[n+]3=O)ccc21 ZINC000377840129 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)n(O)c4ccc(Cl)cc4[n+]3=O)ccc21 ZINC000377840130 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)cc2n1 ZINC000377840567 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)cc2n1 ZINC000377840568 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)ccc21 ZINC000377840672 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)ccc21 ZINC000377840673 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)n(O)c4cc(Cl)ccc4[n+]3=O)cc21 ZINC000377840982 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)n(O)c4cc(Cl)ccc4[n+]3=O)cc21 ZINC000377840984 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)cc21 ZINC000377841265 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)cc21 ZINC000377841266 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)n(O)c4cc(Cl)ccc4[n+]3=O)cc2n1 ZINC000377841328 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)n(O)c4cc(Cl)ccc4[n+]3=O)cc2n1 ZINC000377841329 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)n(O)c4ccc(Cl)cc4[n+]3=O)cc21 ZINC000377841454 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)n(O)c4ccc(Cl)cc4[n+]3=O)cc21 ZINC000377841455 KH Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)n(O)c4ccc(Cl)cc4[n+]3=O)cc2n1 ZINC000377842918 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)n(O)c4ccc(Cl)cc4[n+]3=O)cc2n1 ZINC000377842919 KH Annotated Anodyne CCn1c(C)cc(N=C2C=CC(=NC(O)=c3ccc(=C(O)Nc4ccc(Nc5cc(C)[n+](CC)c(N)n5)cc4)cc3)C=C2)nc1=N ZINC000377848842 KH Annotated Mild COc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 ZINC000377848958 KH Annotated Anodyne Cn1c2ccccc2c(=N)c2cc(N=c3[nH]c(=N)[nH]c(=Nc4ccc5c(c4)c(=N)c4ccccc4n5C)[nH]3)ccc21 ZINC000377853408 KH Annotated Bother 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)[C@@H]1O ZINC000038139514 KH Annotated Mild CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2 ZINC000038139850 KH Annotated Anodyne O=S(=O)(N[C@H]1[C@H]2CC[C@@H]1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1 ZINC000038140950 KH Annotated Anodyne O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1ccc(OCCN3CCC(O)CC3)cc1C2)c1ccc(Cl)s1 ZINC000038140951 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4c3ncn4COC(=O)C(C)(C)C)CC2)cc1 ZINC000038142199 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000038142203 KH Annotated Anodyne COC(=O)[C@@H]1C[C@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@@H]2N(C)c2ccccc23)N1C(C)=O ZINC000038142317 KH Annotated Bother O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3 ZINC000038143032 KH Annotated Bother COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)c1 ZINC000038143055 KH Annotated Anodyne C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]3O)c21 ZINC000038143851 KH Annotated Bother COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038143906 KH Annotated Anodyne CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038144030 KH Annotated Anodyne CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1 ZINC000038144054 KH Annotated Anodyne CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1 ZINC000038144062 KH Annotated Anodyne COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000038144071 KH Annotated Anodyne CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000038144117 KH Annotated Anodyne O=C1C[C@@](C(=O)NCCN2CCOCC2)(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(CO)cc2)N1CC12CC3CC(CC(C3)C1)C2 ZINC000038144242 KH Annotated Bother NC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000038144408 KH Annotated Anodyne NC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccccc2OCCO)[C@]12C(=O)Nc1ccccc12 ZINC000038144413 KH Annotated Anodyne NC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccccc12 ZINC000038144420 KH Annotated Anodyne NC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000038144422 KH Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)N[C@@]2(Cc1ccccc1)C(=O)OC ZINC000038144580 KH Annotated Anodyne CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1 ZINC000038144594 KH Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145425 KH Annotated Anodyne C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000038145436 KH Annotated Anodyne Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(CC4CC4)CC(=O)N23)o1 ZINC000038145440 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C ZINC000038145737 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C ZINC000038145738 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C ZINC000038146117 KH Annotated Anodyne O=C(NCc1ccccc1Br)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O ZINC000038146176 KH Annotated Anodyne NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000038146263 KH Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000038146264 KH Annotated Bother NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146273 KH Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146274 KH Annotated Clean CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1cc2ccccc2n1S(=O)(=O)c1ccccc1 ZINC000038146634 KH Annotated Anodyne CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1cc2ccccc2n1S(=O)(=O)c1ccccc1 ZINC000038146636 KH 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)cc1C ZINC000038147166 KH 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)cc1C ZINC000038147167 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000038147184 KH Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000038147185 KH Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000038147216 KH Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCC3)C(=O)[C@H]24)cc1Cl ZINC000038147217 KH Annotated Anodyne CC(C)(O)/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 ZINC000038147453 KH Annotated Anodyne C#CCCCO/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 ZINC000038149192 KH Annotated Mild C#CCCCO/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 ZINC000038149193 KH 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(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12 ZINC000038149199 KH 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(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000038149200 KH Annotated Mild O=C1Nc2ccccc2C(=O)N2[C@H](c3cccc(Br)c3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12 ZINC000038151077 KH Annotated Anodyne O=S(=O)(N[C@H]1C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc21)OCC(Cl)(Cl)Cl ZINC000038152806 KH 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)NC1 ZINC000038153065 KH 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)NC1 ZINC000038153069 KH Annotated Mild CCCCCCCCCCc1ccc(C(=O)O[C@@H]2CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC2)cc1 ZINC000038153077 KH Annotated Mild CCCCCCCCCCc1ccc(C(=O)O[C@@H]2CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC2)cc1 ZINC000038153081 KH Annotated Mild CN(C)c1nsc(-c2ccc(N3CCC(N4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)nn2)n1 ZINC000038153802 KH Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](n2cccc2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000038155106 KH Annotated Anodyne CCC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(/C(C)=N/NC(=N)N)cc3)c(N)c2)c2cc(N)ccc21 ZINC000038174049 KH Annotated Mild O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@H]1O[C@@H](CO)[C@@H](F)[C@@H](O)[C@H]1O ZINC000038363243 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@@H](CO)[C@@H](F)[C@@H](O)[C@H]1O ZINC000038363245 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@H]1O[C@@H](CO)[C@@H](F)[C@@H](O)[C@@H]1O ZINC000038363246 KH Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@@H](CO)[C@@H](F)[C@@H](O)[C@@H]1O ZINC000038363248 KH Annotated Bother CCCC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000038364291 KH Annotated Mild CN(C)C(=O)CCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 ZINC000038372500 KH Annotated Anodyne NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F ZINC000038384919 KH Annotated Mild CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 ZINC000038404659 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=C[C@@H]3C(=CC=CN3CCCO)C=C2)cc1 ZINC000038408242 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=C[C@H]3C(=CC=CN3CCCO)C=C2)cc1 ZINC000038408243 KH Annotated Anodyne CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000038516425 KH Annotated Mild CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C)NC(=O)c2coc1n2 ZINC000038749982 KH Annotated Anodyne C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000038912815 KH Annotated Mild COc1cc(CCC2=C(C(=O)O)C[C@]3(O)[C@@]4(C)C(=O)CCC(C)(C)[C@]4(O)CC[C@@]3(C)O2)cc(OC)c1OC ZINC000038914038 KH Annotated Anodyne CC1=C2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@](O)([C@]23C)[C@@]2(OC(=O)C(C)=C2C)C1=O ZINC000038972208 KH Annotated Mild C[C@@H](C(N)=O)N(C)C(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl ZINC000038972309 KH Annotated Anodyne COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccc1Cl)N(C)[C@H]2c1ccccc1Cl ZINC000039146609 KH Annotated Anodyne CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 ZINC000039470915 KH Annotated Anodyne in-vitro COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC ZINC000004038934 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1OC ZINC000004038938 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC ZINC000004038941 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1OC ZINC000004038944 KH Annotated Anodyne CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004039121 KH Annotated Anodyne CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004039123 KH Annotated Anodyne CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004039127 KH Annotated Anodyne CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004039133 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004040577 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](C)CN(C)C ZINC000004040579 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004040583 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H](C)CN(C)C ZINC000004040587 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 ZINC000004041747 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 ZINC000004041765 KH Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)cc1OC ZINC000004041883 KH Annotated Mild COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)cc1OC ZINC000004041884 KH Annotated Mild COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCC#N)cc1OC ZINC000004041888 KH Annotated Mild COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCC#N)cc1OC ZINC000004041891 KH Annotated Mild COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004041996 KH Annotated Anodyne COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004041997 KH Annotated Anodyne COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004042000 KH Annotated Anodyne COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br ZINC000004042003 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004042984 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004042989 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004042995 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004043005 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004044198 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004044202 KH Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004044210 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004044214 KH Annotated Bother COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004044599 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004044600 KH Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004044601 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC ZINC000004044602 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCOc2ccccc2)cc1 ZINC000004044716 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCOc2ccccc2)cc1 ZINC000004044717 KH Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCOc2ccccc2)cc1 ZINC000004044723 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCOc2ccccc2)cc1 ZINC000004044728 KH Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044731 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044737 KH Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044742 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044746 KH Annotated Bother COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000004044859 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000004044862 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000004044863 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000004044866 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044881 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044882 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044884 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000004044885 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004044886 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004044888 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004044890 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004044892 KH Annotated Bother COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000004045518 KH Annotated Anodyne COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004045519 KH Annotated Anodyne COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000004045520 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000004045643 KH Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000004045645 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004045761 KH Annotated Bother COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004045765 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004045863 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004045865 KH Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004045954 KH Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004045958 KH Annotated Bother COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO ZINC000004046283 KH Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO ZINC000004046286 KH Annotated Anodyne CC(=O)N1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccc(Cl)cc4Cl)nc3n2)CC1 ZINC000004048559 KH Annotated Anodyne CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 ZINC000004048729 KH Annotated Anodyne CCN(CC)C(=O)[C@H]1CCCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 ZINC000004048730 KH Annotated Anodyne COc1ccc(CCN(C)c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)cc1OC ZINC000004048874 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccc(Cl)cc4Cl)nc3n2)C1 ZINC000004048903 KH Annotated Anodyne CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccc(Cl)cc4Cl)nc3n2)C1 ZINC000004048904 KH Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000004049701 KH Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000004049702 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000004049703 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000004051259 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000004051262 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000004051267 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004051286 KH Annotated Bother CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004051293 KH Annotated Bother CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004051297 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004051299 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004051301 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004051302 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cc1OC ZINC000004051307 KH Annotated Bother COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004052169 KH Annotated Bother COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000004052176 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004052260 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004052262 KH Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004052350 KH Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000004052358 KH Annotated Bother O=C(NCCCN1CCCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004054281 KH Annotated Bother O=C(NCCCN1CCCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004054283 KH Annotated Bother O=C(NCCCN1CCCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004054290 KH Annotated Bother O=C(NCCCN1CCCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004054293 KH Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004054683 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004054684 KH Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004054827 KH Annotated Bother CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004054829 KH Annotated Bother CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004054832 KH Annotated Bother CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004054835 KH Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004055422 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004055423 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004055424 KH Annotated Bother CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004055932 KH Annotated Bother CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004055933 KH Annotated Bother CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004055934 KH Annotated Bother CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004055935 KH Annotated Bother O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055964 KH Annotated Bother O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055965 KH Annotated Bother O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055966 KH Annotated Bother O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055967 KH Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000004056041 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000004056042 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000004056043 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000004075572 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000004075573 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000004075574 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000004075575 KH Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000004075607 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000004075608 KH Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000004075615 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000004075616 KH Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCc2ccccc2F)cc1 ZINC000004075639 KH Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCc2ccccc2F)cc1 ZINC000004075640 KH Annotated Bother COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004076021 KH Annotated Bother COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004076023 KH Annotated Bother COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004076189 KH Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004076199 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000004076205 KH Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004076327 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004076332 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004076350 KH Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000004076588 KH Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000004076593 KH Annotated Bother COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000004076703 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004076704 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000004076711 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004076723 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccccc1N ZINC000004080074 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccccc1N ZINC000004080076 KH Annotated Bother COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 ZINC000004080823 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 ZINC000004080825 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 ZINC000004080828 KH Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004080849 KH Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004080852 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004080854 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000004081037 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000004081039 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000004081042 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000004081045 KH Annotated Anodyne O=C(NC[C@@H](O)c1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004081232 KH Annotated Bother O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004081235 KH Annotated Bother O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004081241 KH Annotated Bother COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004081381 KH Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004081382 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004081383 KH Annotated Anodyne C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c(O)c5c6c7c8c9c(c(O)c1c2c9c3c47)C(=O)C[C@]8(O)O[C@@H]6[C@@H](C)O[C@@H]5C ZINC000004095732 KH Annotated Bother in-vitro CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(Cc3[nH]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 ZINC000004096884 KH Annotated Anodyne in-man CC[C@H]1[C@H](C)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c(C[C@H]3NC(=O)[C@@H](CC)[C@H]3C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C ZINC000004096885 KH Annotated Anodyne in-man CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(Cc3[nH]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 ZINC000004096886 KH Annotated Anodyne in-man CC[C@@H]1[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)[C@@H](CC)[C@H]4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C ZINC000004096887 KH Annotated Anodyne in-man C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000004096892 KH Annotated Anodyne in-man endogenous C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000004096893 KH Annotated Anodyne in-man endogenous C=CC1=C(C)[C@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000004096894 KH Annotated Anodyne in-man endogenous C=CC1=C(C)[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000004096895 KH Annotated Anodyne in-man endogenous C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H](OC(=O)[C@H](C)CC)C[C@](C)(OC(C)=O)[C@H]21 ZINC000004097992 KH Annotated Anodyne in-vitro C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H](OC(=O)[C@@H](C)CC)C[C@](C)(OC(C)=O)[C@H]21 ZINC000004097993 KH Annotated Anodyne in-vitro CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1 ZINC000004098486 KH Annotated Anodyne in-vitro CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C ZINC000004098491 KH Annotated Anodyne in-vitro CN[C@H](C(=O)O[C@@H](c1ccccc1)[C@@H](NC(=O)C(NC(=O)[C@@H]([C@@H](O)c1ccccc1)N(C)C)=C(C)C)C(=O)N/C=C\c1ccc(O)cc1)C(C)C ZINC000004098494 KH Annotated Anodyne in-vitro CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@@H](O)CC ZINC000004151957 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@H](O)CC ZINC000004151958 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@@H](O)CC ZINC000004151959 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@H](O)CC ZINC000004151960 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004151981 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCN(CC)CC ZINC000004152072 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCN(CC)CC ZINC000004152074 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCN(CC)CC ZINC000004152075 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCN(CC)CC ZINC000004152076 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCC#N ZINC000004152842 KH Annotated Mild CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCC#N ZINC000004152844 KH Annotated Mild CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCC#N ZINC000004152846 KH Annotated Mild CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCC#N ZINC000004152848 KH Annotated Mild CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152984 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152985 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152988 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000004152989 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000004153583 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000004153584 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000004153585 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000004153586 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](CO)[C@H](C)CC ZINC000004153598 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC ZINC000004153599 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC ZINC000004153600 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC ZINC000004153601 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153622 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153623 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153624 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153625 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153632 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153633 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153634 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153635 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153636 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153637 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004153638 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153718 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153719 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153720 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153721 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153749 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153750 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153751 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000004153752 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CCOCC1 ZINC000004153780 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CCOCC1 ZINC000004153781 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154511 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154512 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154513 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154578 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154579 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154580 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154581 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004172824 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004172825 KH Annotated Anodyne C/N=C(\S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004172850 KH Annotated Mild C/N=C(\S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004172852 KH Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000004172870 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000004172871 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000004173202 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000004173203 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000004173204 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000004173205 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004173218 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004173219 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000004182736 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000004182739 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000004182742 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000004182744 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004182770 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004182773 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC ZINC000004182822 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC ZINC000004182824 KH Annotated Anodyne COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cnccn3)nc2c(=O)n1Cc1ccnc(C)c1 ZINC000004199938 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000004201407 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 ZINC000004201437 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2N)c1 ZINC000004201541 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2N)c1 ZINC000004201548 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)c1 ZINC000004201554 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)c1 ZINC000004201558 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N ZINC000004201932 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N ZINC000004201934 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N ZINC000004201936 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N ZINC000004201939 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204477 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204482 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204483 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204485 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204486 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000004204487 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004204581 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004204583 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004204585 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004204586 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004204614 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004204615 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004204619 KH Annotated Bother O=C(NCCCN1CCCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004205094 KH Annotated Bother O=C(NCCCN1CCCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004205095 KH Annotated Bother O=C(NCCCN1CCCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004205097 KH Annotated Bother O=C(NCCCN1CCCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004205098 KH Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000004205466 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F ZINC000004205468 KH Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004205685 KH Annotated Bother CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004205687 KH Annotated Bother CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004205689 KH Annotated Bother CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004205692 KH Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004207179 KH Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004207182 KH Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004207184 KH Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004207185 KH Annotated Bother CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004208027 KH Annotated Bother CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004208028 KH Annotated Bother CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004208029 KH Annotated Bother CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004208030 KH Annotated Bother O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208078 KH Annotated Bother O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208079 KH Annotated Bother O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208080 KH Annotated Bother O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004208081 KH Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000004208216 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000004208217 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000004208218 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000004208462 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004208463 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000004208464 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004208465 KH Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004210207 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004210216 KH Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004210224 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004210230 KH Annotated Anodyne O=C(NC[C@@H](O)c1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004211212 KH Annotated Bother O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004211213 KH Annotated Bother O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004211215 KH Annotated Bother COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004211416 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004211418 KH Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004211420 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004211422 KH Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004212521 KH Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004212524 KH Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCN1CCOCC1 ZINC000004212530 KH Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCN1CCOCC1 ZINC000004212532 KH Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCOCCO ZINC000004212756 KH Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCOCCO ZINC000004212761 KH Annotated Anodyne CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCOCCO ZINC000004212764 KH Annotated Anodyne CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCOCCO ZINC000004212768 KH Annotated Anodyne CC(=O)N1CCC(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]([C@H](C)C(=O)N4CCSCC4)[C@H](O)[C@H]2[C@@H]3C)CC1 ZINC000004222117 KH Annotated Anodyne CC(=O)N1CCC(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CCSCC4)[C@H](O)[C@H]2[C@@H]3C)CC1 ZINC000004222119 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000004229608 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000004229609 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000004229610 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000004229611 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004296734 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004296735 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004296736 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000004298118 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000004298119 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000004298138 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000004298139 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000004298152 KH Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000004298153 KH Annotated Anodyne COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004310718 KH Annotated Bother COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000004313619 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000004313627 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000004333292 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000004333297 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004334492 KH Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004337085 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338468 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338473 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338478 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338488 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004354754 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004354762 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356141 KH Annotated Anodyne COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356144 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356296 KH Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356298 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356473 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356477 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356579 KH Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356582 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356607 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356612 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356616 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356620 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000004356624 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000004356628 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000004356631 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000004356635 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356768 KH Annotated Anodyne COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356770 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356848 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356853 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356987 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004356991 KH Annotated Anodyne CN=C(S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004357020 KH Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004360399 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004360405 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004360524 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004360530 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004360720 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004360722 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004380480 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004380484 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004380488 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004380493 KH Annotated Anodyne COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C)c(C(=O)NCCN(C)C)c43)[nH]c2c(OC)c1OC ZINC000004392449 KH Annotated Reactive COc1c(O)c2c3c(c1O)C(=O)[C@]1(O)C(=C3C(C)=C(Cc3c(O)c(C)cc(C(C)=O)c3O)C2=O)O[C@H](C)C1(C)C ZINC000004392971 KH Annotated Mild CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1 ZINC000004393125 KH Annotated Anodyne C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCC3)c3c2C(=O)c2ccccc2C3=O)CCCC1 ZINC000004393889 KH Annotated Clean COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2 ZINC000004460607 KH Annotated Anodyne aggregator COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2 ZINC000004460610 KH Annotated Anodyne aggregator CCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])c(F)c1 ZINC000040392675 KH Annotated Bother N#CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O ZINC000040393002 KH Annotated Mild CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1 ZINC000040394654 KH Annotated Anodyne CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)OC(C)(C)C)cc2)S(=O)(=O)N1C ZINC000040394680 KH Annotated Anodyne CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)OC(C)(C)C)cc2)S(=O)(=O)N1C ZINC000040394681 KH Annotated Anodyne COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)CC(N)=O)CC4)cc2)CC3)cc1 ZINC000040395089 KH Annotated Anodyne C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCn1nnc2ccccc21)OCc1cccc2ccccc12 ZINC000040395805 KH Annotated Bother C[N+](C)(C)CCO[P@@](=O)(O)OC[C@H](COCn1nnc2ccccc21)OCc1cccc2ccccc12 ZINC000040395806 KH Annotated Bother COc1ccccc1Nc1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1 ZINC000040395822 KH Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@@H]1CN(C(=O)OC(C)C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000040411866 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ncco3)s1)n2CCC(N)=O ZINC000040412092 KH Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C(=O)OC(C)C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000040420850 KH Annotated Anodyne COC(=O)CNC(=O)CCC/C=C\NC(=O)c1ccc(Cc2ccc(I)cc2)cc1 ZINC000040424060 KH Annotated Anodyne C[C@H]1COC[C@@H](C)N1Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040430359 KH Annotated Anodyne C[C@H]1COC[C@H](C)N1Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040430361 KH Annotated Anodyne C[C@@H]1COC[C@@H](C)N1Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040430363 KH Annotated Anodyne CC(C)(O)/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 ZINC000040445691 KH Annotated Anodyne C[C@@H]1CN(C[C@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CCN1C(c1ccccc1)c1ccccc1 ZINC000040457085 KH Annotated Anodyne C[C@H]1CN(C[C@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CCN1C(c1ccccc1)c1ccccc1 ZINC000040457086 KH Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2O)CC1 ZINC000040466446 KH Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2O)CC1 ZINC000040466448 KH Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2O)CC1 ZINC000040466450 KH Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2O)CC1 ZINC000040466452 KH Annotated Anodyne COc1cccc(N2CCN(CC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1 ZINC000040503649 KH Annotated Anodyne COc1cccc(N2CCN(CC(=O)[C@@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1 ZINC000040503651 KH Annotated Anodyne COc1cccc(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1 ZINC000040503653 KH Annotated Anodyne COc1cccc(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1 ZINC000040503655 KH Annotated Anodyne ClC1=C[C@@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCC4)CC3)[C@H]2C=C1 ZINC000040533251 KH Annotated Mild ClC1=C[C@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)N4CCCCC4)CC3)[C@H]2C=C1 ZINC000040533253 KH Annotated Mild CC(C)Nc1nccc(N(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)n1 ZINC000040566737 KH Annotated Anodyne CC(C)Cc1ccc([C@H](C)C(=O)N2CCN(/[N+]([O-])=N\Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1 ZINC000040567137 KH Annotated Clean CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccccc4n3CC(=O)OC(C)(C)C)[C@H]2SC1 ZINC000040632051 KH Annotated Anodyne CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccccc4n3CC(=O)OC(C)(C)C)[C@@H]2SC1 ZINC000040632053 KH Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@@H](C)c4ccccc4[C@@]21O3 ZINC000040669867 KH 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](O)NC1=O ZINC000040682934 KH Annotated Mild CC[C@]1(O)C[C@@H]2C=C3C4=N[C@@H]5C=C(Cl)C(C)=C[C@@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@@H]2COC1=O ZINC000040689075 KH Annotated Anodyne CC[C@]1(O)C[C@H]2C=C3C4=N[C@@H]5C=C(Cl)C(C)=C[C@@H]5C(CN5CCC(C)CC5)=C4CN3C(=O)[C@@H]2COC1=O ZINC000040689076 KH Annotated Anodyne 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 ZINC000040724232 KH Annotated Anodyne COc1cc([C@H]2C(C#N)=C(N3C(=O)CCC3=O)Oc3cc(N(C)C)ccc32)cc(Br)c1OC ZINC000040789697 KH Annotated Reactive COc1cc([C@@H]2C(C#N)=C(N3C(=O)CCC3=O)Oc3cc(N(C)C)ccc32)cc(Br)c1OC ZINC000040789699 KH Annotated Reactive C=C1[C@@H]2CC[C@H]3[C@]4(C)C/C(=N/NS(=O)(=O)c5ccc(C)cc5)C[C@@H](C(=O)OC)[C@@H]4CC[C@]3(C2)[C@@H]1O ZINC000040810729 KH Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)C/C(=N/NS(=O)(=O)c5ccc(C)cc5)C[C@@H](C(=O)OC)[C@H]4CC[C@]3(C2)[C@@H]1O ZINC000040810730 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2)CC(C)(C)N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000040835435 KH Annotated Mild Cc1ccccc1CN(CCCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000040836438 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccsc2)CC(C)(C)N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000040836494 KH Annotated Mild Cc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCc3nnc(Cc5ccccc5)n3-4)CC2)c1 ZINC000040847053 KH Annotated Anodyne CCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000040848793 KH Annotated Clean CCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1C[S@](=O)c1ccc(F)c(F)c1 ZINC000040848795 KH Annotated Clean CCOC(=O)CN(C(=O)c1ccccc1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000040862670 KH Annotated Anodyne CCOC(=O)CN(C(=O)c1ccccc1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C ZINC000040862672 KH Annotated Anodyne Cc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCc3nnc(Cc5ccccc5)n3-4)CC2)cc1 ZINC000040862998 KH Annotated Anodyne CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)c(F)c4)c3[N+](=O)[O-])CC2)n1 ZINC000040865597 KH Annotated Bother COc1ccc([C@@H](CC(=O)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1 ZINC000040866103 KH Annotated Anodyne COc1ccc([C@H](CC(=O)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1 ZINC000040866105 KH Annotated Anodyne CCN(CC)C(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 ZINC000040873131 KH Annotated Bother CCN(CC)C(=O)[C@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 ZINC000040873132 KH Annotated Bother C[C@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)CS(=O)(=O)c3ccccc3)cc2)C[C@@H](C)N1 ZINC000040876933 KH Annotated Anodyne NC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl ZINC000040893019 KH Annotated Anodyne COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)CCC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC ZINC000040893025 KH Annotated Anodyne O=C(CO[C@@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1 ZINC000040914079 KH Annotated Reactive O=C(CO[C@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1 ZINC000040914080 KH Annotated Reactive O=C(CO[C@@H](Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1 ZINC000040914321 KH Annotated Reactive O=C(CO[C@H](Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1 ZINC000040914323 KH Annotated Reactive COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(CN3CCOCC3)cc1)C2 ZINC000040915013 KH Annotated Anodyne COc1ccc(-c2n[nH]c(=O)c(/C(=N/Nc3cccc(OC)c3)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000040915663 KH Annotated Mild COc1ccc(CCC(=O)NCC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3[C@@H]2c2ccccc2)cc1 ZINC000040916302 KH Annotated Anodyne COc1ccc(CCC(=O)NCC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3[C@H]2c2ccccc2)cc1 ZINC000040916304 KH Annotated Anodyne COc1ccc(-c2n[nH]c(=O)c(/C(=N/Nc3ccccc3OC)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000040918155 KH Annotated Mild CC(C)C(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 ZINC000040919070 KH Annotated Anodyne Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COP(=O)(O)O)c1=O ZINC000040919075 KH Annotated Mild Cc1nc(-c2cccc(S(C)(=O)=O)c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1 ZINC000040933650 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O ZINC000040935211 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCCC3)s1)n2CCC(N)=O ZINC000040935511 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O ZINC000040935526 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CCC(N)=O ZINC000040936403 KH Annotated Anodyne CN(Cc1cccnc1)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040955228 KH Annotated Anodyne C=C([C@@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000042803002 KH Annotated Mild C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000042803007 KH Annotated Mild C=C([C@@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000042803013 KH Annotated Mild C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000042803018 KH Annotated Mild Cn1ccnc1CN[C@]1(CCC(C)(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000042803681 KH Annotated Mild Cn1ccnc1CN[C@@]1(CCC(C)(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000042803686 KH Annotated Mild CCC[C@@H](CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@@H](C)CC)(C1=O)C3=O ZINC000042804160 KH Annotated Mild CCC[C@H](CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@@H](C)CC)(C1=O)C3=O ZINC000042804165 KH Annotated Mild CCC[C@@H](CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@H](C)CC)(C1=O)C3=O ZINC000042804170 KH Annotated Mild CCC[C@H](CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@H](C)CC)(C1=O)C3=O ZINC000042804175 KH Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000042804565 KH Annotated Anodyne 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@@H](O)CC[C@]23C)C1 ZINC000042804947 KH 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@@H](O)CC[C@@]32C)C1 ZINC000042804952 KH Annotated Mild COC(=O)[C@@H]1C/C=C/Cc2ccc3c(c2)c2cc(ccc2n3C(=O)OC(C)(C)C)[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N1 ZINC000042804990 KH Annotated Anodyne O=C1O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc(n2)C(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc1c2 ZINC000042805324 KH Annotated Anodyne CC1=C[C@@H]2[C@@H](O)C[C@]34C[C@](O)(Cc5ccc(cc5)O[C@H]5[C@H]([C@H]2C3=O)[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]51)NC4=O ZINC000042805589 KH Annotated Anodyne CC/C=C/C=C/CC[C@]1(C)C[C@H](O)[C@H](C)CC[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)C[C@@](O)(CC(=O)O1)O2 ZINC000042805775 KH Annotated Anodyne Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1 ZINC000042805911 KH Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)C=CC(=O)[C@@]43C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000042806533 KH Annotated Mild CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2cncn2C)NC(=O)c2csc1n2 ZINC000042807948 KH Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@H]2CC=C3[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@@]32C)OC1=O ZINC000042808613 KH Annotated Anodyne C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(Br)cc3)nn2)O1 ZINC000042808772 KH 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(Br)cc3)nn2)O1 ZINC000042808780 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000042833947 KH Annotated Mild CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H]3O[C@@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O)[C@@H]34)[C@@]2(C)C[C@H]1O ZINC000042834160 KH Annotated Anodyne COc1c(Cc2c(OC(C)=O)c(C)c(OC(C)=O)c(C(C)=O)c2OC(C)=O)c(OC(C)=O)c(C)c(OC(C)=O)c1C(C)=O ZINC000042834316 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000042834517 KH Annotated Mild CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CC[C@H](O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000042834565 KH Annotated Mild in-vitro CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C[C@@H]1O ZINC000042834642 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000042834662 KH Annotated Mild CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]45C(=O)O[C@@](C)([C@H]6CC(C)=C(C)C(=O)O6)[C@H]4CC[C@H]5[C@@H]3C[C@H]3O[C@]132 ZINC000042834873 KH Annotated Mild C[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2 ZINC000042835125 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H]3O[C@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O)[C@@H]34)[C@@]2(C)C[C@H]1O ZINC000042835127 KH Annotated Anodyne CC1=C[C@H]2[C@@H]3C(=O)[C@]4(C[C@H]2O)C[C@](O)(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)NC4=O ZINC000042835516 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccsc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000042835747 KH Annotated Mild CN[C@H]1[C@@H](O[C@@H]2c3cc4ccccc4cc3[C@@H]3[C@H]2C=C[C@@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O ZINC000042835812 KH Annotated Mild O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@H]1CC[C@@H]2Cc2cc(-c3ncn(-c4ccc(F)cc4)n3)ccc2C1 ZINC000042850777 KH Annotated Anodyne COc1c(C)c(OC)c2c(c1OC)[C@@H]1CN3C(=O)c4ccccc4[C@@H]3O[C@H]2C2=CN(C(=O)OC(C)C)CC(=O)N21 ZINC000042850851 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000042850951 KH Annotated Mild COc1cc2c(cc1OCCCCSc1nnc3n1S(=O)(=O)c1ccccc1N3C)N=C[C@@H]1CCCN1C2=O ZINC000042851002 KH Annotated Anodyne COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccco5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O ZINC000042851201 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccsc2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000042851543 KH Annotated Mild COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCS(=O)(=O)CC3)sc2c1 ZINC000042851678 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCCn3cnc4c(N)ncnc43)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000042851688 KH Annotated Mild COc1ccc(/C=C2\CN(C(=O)CCSCCS(=O)(=O)O)C/C(=C\c3ccc(OC)cc3)C2=O)cc1 ZINC000042852036 KH Annotated Mild COc1cc([C@H]2OC[C@H]([C@H](OC(C)=O)c3ccc(OC(C)=O)c(OC)c3)[C@@H]2COC(C)=O)ccc1OC(C)=O ZINC000042875663 KH Annotated Anodyne C=C1CC[C@]2(C)CC[C@]3(C)[C@H]4[C@H](O)C[C@@]5([C@@H](C)O)COC(=O)C=C[C@H]5[C@]4(C)CC[C@@]3(C(=O)OC)[C@]2(O)C1 ZINC000042876229 KH Annotated Mild COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)C[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O ZINC000042876273 KH Annotated Anodyne COc1cc(C[C@H]2[C@H](OC(C)=O)O[C@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2COC(C)=O)ccc1OC(C)=O ZINC000042877265 KH 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 ZINC000042877595 KH Annotated Anodyne CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCNC(=O)OC(C)(C)C)C2=O ZINC000042878184 KH Annotated Bother CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccc(C#N)nc3)s1)n2CCC(N)=O ZINC000042887919 KH Annotated Mild C/C(=C\C#N)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 ZINC000042887980 KH Annotated Reactive CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccncc3)s1)n2CCC(N)=O ZINC000042888992 KH Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H](O)N(C(=O)OC(C)(C)C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000042889214 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3csc(N)n3)s1)n2CCC(N)=O ZINC000042889218 KH 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](C)O1)[C@@H](C)CO)O2 ZINC000042890762 KH Annotated Anodyne COC(=O)CCc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 ZINC000042891090 KH Annotated Anodyne COC(=O)CCc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1 ZINC000042891095 KH Annotated Anodyne CN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1 ZINC000042891270 KH Annotated Mild C=C1[C@@H](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 ZINC000042919846 KH Annotated Mild CN[C@H]1[C@@H](O[C@H]2c3cc4ccccc4cc3[C@H]3[C@@H]2C=C[C@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O ZINC000042921349 KH Annotated Mild COc1ccccc1Cc1cc(-c2ccc(C)cc2)nnc1N/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000042964398 KH Annotated Mild COc1ccccc1Cc1cc(-c2ccc(C)cc2)nnc1N/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000042964401 KH Annotated Mild COc1ccccc1Cc1cc(-c2ccc(C)cc2)nnc1N/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000042964404 KH Annotated Mild COc1ccccc1Cc1cc(-c2ccc(C)cc2)nnc1N/N=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000042964408 KH Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(C)(C)C)c(C(=O)O)c1O)CC2 ZINC000042964834 KH Annotated Mild CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000042966342 KH Annotated Anodyne C/C1=C\[C@@H](O[C@@H]2CCCCO2)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 ZINC000042967032 KH Annotated Reactive CC(=O)Oc1c(OC(=O)C[C@@H](C)O)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(=O)C[C@@H](C)O)c1-c1ccc(O)cc1 ZINC000042967069 KH Annotated Anodyne CC(=O)Oc1c(OC(=O)C[C@H](C)O)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(=O)C[C@H](C)O)c1-c1ccc(O)cc1 ZINC000042967070 KH Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(-c4ccc(C(=O)O)cc4)c(=O)c3c1O)CC2 ZINC000042988577 KH Annotated Clean CC(C)CCc1c(O)c2c(c3ccccc13)OCN1C2=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000043009170 KH Annotated Anodyne O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1cc(Br)cs1 ZINC000043013253 KH Annotated Anodyne NC(=O)c1cc2nc(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2cc1F ZINC000043014108 KH Annotated Anodyne NC(=O)c1cc2c(cc1F)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F ZINC000043019415 KH Annotated Anodyne [O-][n+]1nc2c(I)cnn2c2cc(OCc3ccccc3OC(F)(F)F)ccc21 ZINC000043019864 KH Annotated Anodyne O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000043021692 KH Annotated Anodyne O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)(O)O)c21 ZINC000043022505 KH Annotated Mild O=S(=O)(c1ccccc1)c1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccco2)cc1 ZINC000043062723 KH Annotated Mild CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)cc1Cl ZINC000043063050 KH Annotated Anodyne CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl ZINC000043063408 KH Annotated Anodyne CC(C)CCc1c2c(c(O)c3ccccc13)C1=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1CO2 ZINC000043067645 KH Annotated Anodyne CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1 ZINC000043068161 KH Annotated Anodyne C[C@@](Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000043069589 KH Annotated Anodyne COC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1 ZINC000043075243 KH Annotated Mild O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)nn(CN3CCOCC3)c2=S)c1 ZINC000043075353 KH Annotated Mild C#CCn1cc(C(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cc(F)c(N3CCCC3)nc21 ZINC000043077391 KH Annotated Mild C#CCn1cc(C(=O)N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cc(F)c(N3CCCC3)nc21 ZINC000043077393 KH Annotated Mild CC(=O)O[C@H](C)CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@@H](C)O)c(O)c1-c1ccc(O)cc1 ZINC000043077446 KH Annotated Anodyne CC(=O)O[C@@H](C)CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)O)c(O)c1-c1ccc(O)cc1 ZINC000043077449 KH Annotated Anodyne in-vitro biogenic CS(=O)(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCCC#N)c3ccncc32)cc1 ZINC000043078534 KH Annotated Mild C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 ZINC000043078544 KH Annotated Mild C#CCn1cc(C(=O)N[C@H](CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 ZINC000043078546 KH Annotated Mild CS(=O)(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1 ZINC000043122212 KH Annotated Mild COc1cc(C(=O)N/N=C2\C(=O)N(CN3CCCCC3)c3ccc(C)c(Br)c32)cc(OC)c1OC ZINC000043122312 KH Annotated Reactive CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)OC(C)=O ZINC000043123306 KH Annotated Reactive CCOC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc(Br)c1CNc1ccccc1 ZINC000043133562 KH Annotated Anodyne CCOC(=O)c1c(NC(=O)C[C@@H]2SC(=N)NC2=O)sc(Br)c1CNc1ccccc1 ZINC000043133564 KH Annotated Anodyne C=CC[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 ZINC000043134426 KH Annotated Mild CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1 ZINC000043169206 KH Annotated Anodyne Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cccnc2)CC1 ZINC000043170389 KH Annotated Anodyne C/C=C\[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 ZINC000043171153 KH Annotated Anodyne O=S(=O)(/N=C(\O)NCCCCCCN/C(O)=N/S(=O)(=O)c1cccc(Cl)c1)c1cccc(Cl)c1 ZINC000043194773 KH Annotated Mild CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1 ZINC000043197872 KH Annotated Anodyne CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)c4nccn4n3)C2)cc1 ZINC000043204092 KH Annotated Anodyne CC1=C(C#N)[C@H](c2ccccc2C(F)(F)F)/C(=C(\O)OC[C@H](O)CO)C(CS(=O)(=O)c2ccccc2)=N1 ZINC000043260477 KH Annotated Reactive CC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)/C(=C(\O)OC[C@H](O)CO)C(CS(=O)(=O)c2ccccc2)=N1 ZINC000043260481 KH Annotated Reactive CC1=C(C#N)[C@H](c2ccccc2C(F)(F)F)/C(=C(\O)OC[C@@H](O)CO)C(CS(=O)(=O)c2ccccc2)=N1 ZINC000043260484 KH Annotated Reactive CC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)/C(=C(\O)OC[C@@H](O)CO)C(CS(=O)(=O)c2ccccc2)=N1 ZINC000043260488 KH Annotated Reactive CCN(CC)CCN(CC)Cc1cccc(C(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000043284675 KH Annotated Unstable CCN(CC)CCN(CC)Cc1cccc(C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000043284678 KH Annotated Unstable O=[N+]([O-])c1ccc(CO[P@@](=O)(O)O[P@](=O)(O)C(F)(F)CCCC(F)(F)P(=O)(O)O)cc1 ZINC000043285227 KH Annotated Bother CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](c4ccc(O)c(O)c4)CN3)[C@H]2SC1 ZINC000043322649 KH Annotated Clean COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](CC#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000043322891 KH 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)OC)C(C)C)[C@@H](C)OO ZINC000043352156 KH Annotated Reactive CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)OC)C(C)C)[C@@H](C)OO ZINC000043352160 KH Annotated Reactive CCCC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)OC)C(C)C)[C@@H](C)OO ZINC000043352163 KH Annotated Reactive CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)OC)C(C)C)[C@@H](C)OO ZINC000043352166 KH Annotated Reactive CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000043366156 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000043366158 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000043366160 KH Annotated Mild CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000043366162 KH Annotated Mild CN1CCN(C(=S)N/N=C/c2c3ccccc3c(/C=N/NC(=S)N3CCN(C)CC3)c3cc(Cl)ccc23)CC1 ZINC000043397036 KH Annotated Mild CO[C@H]1[C@@H](OC(=O)c2ccco2)[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 ZINC000043409410 KH Annotated Mild CCCCCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O ZINC000043409517 KH Annotated Mild N#C/C(=C\c1ccccc1)C(=O)N1Cc2c(cc(I)c(O)c2I)C[C@H]1C(=O)O ZINC000043422613 KH Annotated Reactive C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](O)[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 ZINC000043490928 KH 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]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000043504163 KH Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)[C@@]13C(=O)O ZINC000043504228 KH Annotated Mild OC[C@@H](O)[C@@H](O)[C@@H](O)COC/C=C/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 ZINC000043504294 KH Annotated Mild OC[C@@H](O)[C@H](O)[C@@H](O)COC/C=C/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 ZINC000043504298 KH Annotated Mild CC(=O)O[C@@H]1[C@H](C)O[C@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000043504485 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000043504490 KH Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O[C@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 ZINC000043504492 KH Annotated Bother C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000043509576 KH Annotated Anodyne C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O ZINC000043509579 KH Annotated Anodyne CC/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](O)[C@H](C)CO ZINC000043523609 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3cccc(Cl)c3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523631 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3cccc(Cl)c3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523634 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(Br)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523761 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(Br)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523764 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1 ZINC000043532556 KH Annotated Mild C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000043543955 KH Annotated Mild in-vitro CCCCCCCCCCCCCCCCO[C@H]1O[C@H](COCC(CO)(CO)CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCC ZINC000043544001 KH Annotated Mild COC(=O)/C=C\c1ccc(C(=O)OCCOc2ccc(Nc3ccc([N+](=O)[O-])c4nc[nH]c(=O)c34)cc2)cc1 ZINC000043544066 KH Annotated Bother 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)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000043552627 KH Annotated Mild in-vitro CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O ZINC000043569830 KH Annotated Mild NS(=O)(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000043587445 KH Annotated Bother 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/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1 ZINC000043589887 KH Annotated Mild C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2 ZINC000043606246 KH Annotated Mild in-vitro C/C1=C/C(=O)[C@](C)(O)/C=C/C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O)OC(=O)/C=C(/C)[C@@H](C)[C@@H](O)/C=C/C[C@H](O)C1 ZINC000043606264 KH Annotated Mild CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@@]3(C)C=CC(=O)[C@]4(C)CO[C@](OC(C)=O)(C(=O)[C@@]2(C)[C@@]25O[C@@H]2C[C@@H](c2ccoc2)[C@]15C)[C@@H]43 ZINC000043617335 KH Annotated Anodyne CCCCCCCCCCCCCOC(=O)[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000043617597 KH Annotated Mild CCCCCCCCCCCCCOC(=O)[C@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000043617599 KH Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043641018 KH Annotated Mild CC(=O)[C@]1(C(=O)c2ccccc2)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043641069 KH Annotated Reactive CC(=O)[C@@]1(C(=O)c2ccccc2)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043641070 KH Annotated Reactive CC(=O)[C@]1(C(=O)c2ccccc2)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043641071 KH Annotated Reactive CC(=O)[C@@]1(C(=O)c2ccccc2)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043641205 KH Annotated Reactive 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)cc1 ZINC000043649087 KH 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)cc1 ZINC000043649089 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000043676575 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000043676577 KH 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]2O[C@H](C)[C@H]4OC[C@@H](C)[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000043692918 KH Annotated Mild 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)oc3c2C)OC1(C)C ZINC000043693224 KH 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)oc3c2C)OC1(C)C ZINC000043693228 KH 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)oc3c2C)OC1(C)C ZINC000043693230 KH Annotated Anodyne CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Br)[C@@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@H]2Br)cc1 ZINC000043693274 KH Annotated Reactive CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)C(=O)O ZINC000043815452 KH 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/c1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)C(=O)O ZINC000043815456 KH Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](Cc6ccccc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000043845664 KH Annotated Bother CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)CSC[C@H]3[C@@H]2c2ccc([S@](C)=O)cc2)CC1 ZINC000043938818 KH Annotated Anodyne Cc1ccc(S(=O)(=O)OCC2=C(COS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000043967740 KH Annotated Mild O=C(NCCc1nnn[nH]1)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 ZINC000044005111 KH Annotated Mild CCC[C@H](NC(=O)[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1 ZINC000044031801 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1 ZINC000044031803 KH Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000044031964 KH Annotated Bother CN(Cc1ccc(-n2cnn(Cc3ccc(OC(F)(F)F)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044032199 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(OC(F)(F)F)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044032201 KH Annotated Anodyne O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(-c2ccccc2)cc1 ZINC000044052599 KH Annotated Mild Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c(Cl)c1 ZINC000044052945 KH Annotated Anodyne Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c(Cl)c1 ZINC000044052948 KH Annotated Anodyne OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1O ZINC000044052989 KH Annotated Mild OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1O ZINC000044052992 KH Annotated Mild CC(C)c1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000044053033 KH Annotated Anodyne CC(C)c1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000044053037 KH Annotated Anodyne O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Oc2ccccc2)cc1 ZINC000044053117 KH Annotated Mild Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-n3cccc3)c2)c1 ZINC000044069508 KH Annotated Mild 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)=CC(=O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000044069812 KH Annotated Mild 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)=CC(=O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000044069815 KH 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)=CC(=O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000044069946 KH Annotated Mild CN(C)CCNc1ccc(NCCN2[C@H](CCl)CCC[C@@H]2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000044070097 KH Annotated Reactive CN(C)CCNc1ccc(NCCN2[C@@H](CCl)CCC[C@@H]2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000044070099 KH Annotated Reactive CN(C)CCNc1ccc(NCCN2[C@H](CCl)CCC[C@H]2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000044070102 KH Annotated Reactive COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCn1c([N+](=O)[O-])cnc1C)c1ccccc1 ZINC000044086436 KH Annotated Bother COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCn1c([N+](=O)[O-])cnc1C)c1ccccc1 ZINC000044086439 KH Annotated Bother COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCn1c([N+](=O)[O-])cnc1C)c1ccccc1 ZINC000044086441 KH Annotated Bother COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCn1c([N+](=O)[O-])cnc1C)c1ccccc1 ZINC000044086445 KH Annotated Bother CO[P@](=O)(F)CC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34)C(N)=O ZINC000044117317 KH Annotated Reactive CO[P@@](=O)(F)CC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34)C(N)=O ZINC000044117322 KH Annotated Reactive CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000044146072 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000044146075 KH Annotated Anodyne CC(=O)ONC(=N)c1ccc(-c2cc3ncn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)c3s2)cc1 ZINC000044182096 KH 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)NCC(C)C)C=CC(=O)[C@]12C ZINC000044265133 KH Annotated Mild C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C(=O)c3c(O)c(NC(C)C)cc(O)c3C2=O)C1=O ZINC000044265396 KH Annotated Mild Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)OCCN2CCOCC2)c1=O ZINC000044280366 KH Annotated Mild 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]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]132 ZINC000044281281 KH Annotated Mild 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]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]321 ZINC000044281284 KH Annotated Mild CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3[C@@H](OC(C)=O)[C@H]3O[C@]132 ZINC000044281316 KH Annotated Mild Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@H]2C[C@@H](O[C@@H]4CC[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O2)c(O)c1C3=O ZINC000044281609 KH Annotated Clean CN[C@H]1[C@H](O[C@H]2c3cc4ccccc4cc3[C@H]3[C@@H]2C=C[C@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O ZINC000044304943 KH Annotated Mild COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1 ZINC000044304949 KH Annotated Anodyne CC(=O)Oc1cc([C@H](C)[C@@H]2C[C@@H]3O[C@@H]3[C@H](OC(C)=O)O2)cc2c1[C@@H]1C[C@@H]3O[C@@]34CC=CC(=O)[C@]4(C)[C@H]1CC2 ZINC000044305221 KH Annotated Mild CN[C@H]1[C@H](O[C@@H]2c3cc4ccccc4cc3[C@@H]3[C@H]2C=C[C@@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O ZINC000044305282 KH Annotated Mild C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@]5(O)C[C@@H](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 ZINC000044305530 KH Annotated Mild CCc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000044306160 KH Annotated Anodyne CCc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000044306164 KH Annotated Anodyne NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CCc2ccccc2)C1=O ZINC000044306236 KH Annotated Anodyne Cc1cccc(NC(=O)OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044306433 KH Annotated Mild Cc1cccc(NC(=O)OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044306438 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccsc2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000044307561 KH Annotated Mild Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000044307802 KH Annotated Mild CCCC[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000044307894 KH Annotated Anodyne CCCC[C@H]1CN(S(=O)(=O)c2cn(C)cn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000044307897 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C[C@@H]1O ZINC000044350973 KH Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]45C(=O)O[C@@](C)([C@H]6C[C@H](C)[C@@H](C)C(=O)O6)[C@H]4CC[C@H]5[C@@H]3C[C@H]3O[C@]132 ZINC000044351157 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccsc2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000044351194 KH Annotated Mild O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C2=NCCc3c(Br)[nH]c(c32)C1=O ZINC000044351302 KH Annotated Mild CC1=CC[C@@H]([C@@H](C)[C@@H]2CC[C@]3(O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C)OC1=O ZINC000044351311 KH Annotated Anodyne C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCC(c4ccccc4)CC3)nn2)O1 ZINC000044351357 KH Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCC(c4ccccc4)CC3)nn2)O1 ZINC000044351360 KH Annotated Mild CC(=O)O[C@H](C)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)/C=C(\C)CCO1)[C@]2(C)[C@]31CO1 ZINC000044351462 KH Annotated Anodyne 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)NC1 ZINC000044351807 KH Annotated Mild COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F ZINC000044352107 KH Annotated Anodyne O=C1C2=C(C3=NCCc4c(Br)[nH]c1c43)C1(C=CN2)C=C(Br)C(O)C(Br)=C1 ZINC000044352200 KH Annotated Mild CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O ZINC000044352547 KH Annotated Anodyne O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc(n2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1c2 ZINC000044352635 KH Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000044358180 KH Annotated Anodyne CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358618 KH Annotated Mild CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358625 KH Annotated Mild CC(C)[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CCOCC1 ZINC000044358796 KH Annotated Bother CC(C)[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CCOCC1 ZINC000044358801 KH Annotated Bother O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2ccc(s2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1n2 ZINC000044359868 KH Annotated Anodyne COC(=O)C[C@@H]1C(=O)C[C@H]2[C@H]([C@H]1C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C ZINC000044359930 KH Annotated Anodyne C=C([C@@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000044360601 KH Annotated Mild C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000044360606 KH Annotated Mild C=C([C@@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000044360611 KH Annotated Mild C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000044360616 KH Annotated Mild CS(=O)(=O)Nn1c(Sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2sc(-c3ccccc3)cc2c1=O ZINC000044361115 KH Annotated Bother COc1cc([C@@H]2c3cc4c(cc3[C@H](OC)[C@@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC ZINC000044361630 KH Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC ZINC000044361750 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000044386339 KH Annotated Anodyne CN(C)CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O ZINC000044386365 KH Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2cccc(-n3cccc3)c2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000044386382 KH Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2cccc(-n3cccc3)c2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000044386385 KH Annotated Mild C=C1C[C@@H]2O[C@@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O ZINC000044386484 KH Annotated Mild COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@@H](COC(C)=O)[C@@H]2COC(C)=O)OCO4)cc(OC)c1OC ZINC000044386487 KH Annotated Anodyne COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)C[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CCC(C)=C[C@@]21O ZINC000044386529 KH Annotated Anodyne O=C1CS[C@@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O ZINC000044386641 KH Annotated Anodyne O=C1CS[C@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O ZINC000044386644 KH Annotated Anodyne O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044387613 KH Annotated Bother O=C(Cc1ccc(N(CCCl)CCCl)cc1)NC[C@H](NC(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O ZINC000044387786 KH Annotated Reactive O=C1[C@@H](Cl)[C@@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O ZINC000044387809 KH Annotated Reactive O=C1[C@@H](Cl)[C@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O ZINC000044387812 KH Annotated Reactive O=C1[C@H](Cl)[C@@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O ZINC000044387815 KH Annotated Reactive O=C1[C@H](Cl)[C@H](c2ccc(O)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O ZINC000044387817 KH Annotated Reactive C/C(=C\[C@H](O)[C@H](O)C(C)(C)O)[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 ZINC000044388116 KH Annotated Anodyne C/C(=C\[C@@H](O)[C@H](O)C(C)(C)O)[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 ZINC000044388119 KH Annotated Anodyne C/C(=C\[C@H](O)[C@@H](O)C(C)(C)O)[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 ZINC000044388122 KH Annotated Anodyne C/C(=C\[C@@H](O)[C@@H](O)C(C)(C)O)[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 ZINC000044388125 KH 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)CCC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000044404131 KH Annotated Mild CCCCCCC[C@H](O)/C=C/C(C)=C/CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC/C=C/C=C/C=C/C(=O)O ZINC000044404411 KH Annotated Mild CCCCCCC[C@@H](O)/C=C/C(C)=C/CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC/C=C/C=C/C=C/C(=O)O ZINC000044404415 KH Annotated Mild COC(=O)C[C@](O)(CCCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000044405248 KH Annotated Anodyne Cn1c(=O)c2c(-c3oc(S(C)(=O)=O)cc3Cl)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000044416759 KH Annotated Anodyne Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000044416762 KH Annotated Anodyne CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)NCCc3ccccc3)cc2)S(=O)(=O)N1C ZINC000044416819 KH Annotated Anodyne CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)NCCc3ccccc3)cc2)S(=O)(=O)N1C ZINC000044416823 KH Annotated Anodyne COc1cc([C@H]2OC[C@H]([C@@H](OC(C)=O)c3ccc(OC(C)=O)c(OC)c3)[C@@H]2COC(C)=O)ccc1OC(C)=O ZINC000044417721 KH Annotated Anodyne COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)c(Cl)c4=O)c3C)cc2)cn1 ZINC000044418871 KH Annotated Anodyne Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1 ZINC000044418875 KH Annotated Anodyne CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F ZINC000044419113 KH Annotated Mild CC(=O)O[C@H]1CC=C(C=O)[C@H]2C[C@]3(C(C)(C)O)CC(=O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]12C ZINC000044419186 KH Annotated Reactive CNCC(=O)OCn1cc(CCNc2ncnc3ccsc23)s/c1=N\C(=O)Nc1cccc(Cl)c1 ZINC000044430621 KH Annotated Anodyne Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)[C@@H](N)C(C)C)c1=O ZINC000044430766 KH Annotated Mild COc1cc(C[C@H]2[C@H](OC(C)=O)OC[C@@H]2[C@H](OC(C)=O)c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O ZINC000044430811 KH Annotated Anodyne CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1 ZINC000044430812 KH Annotated Anodyne C=CCOC(=O)N[C@H]1c2cc(OCOCCOC)ccc2N(C(=O)c2ccc3ccccc3c2)[C@@H](CC(=O)O)[C@@H]1O ZINC000044431178 KH Annotated Mild CCCCCCCCCCCCNC(=O)CS[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044431294 KH Annotated Mild COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCN1C(=O)c3ccccc3S1(=O)=O)C2 ZINC000044667948 KH Annotated Anodyne CC[C@H](C)[C@@]1(C)C(=O)O[C@@]2(C)c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000004654723 KH Annotated Mild in-vitro COc1ccc(OC)c(/N=C(\O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1 ZINC000004757921 KH Annotated Anodyne CN(C(=O)Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)c1ccc(Cl)cc1 ZINC000004791014 KH Annotated Anodyne O=C(NCCCCCCCCNC(=O)Nc1ccc(C2=NCCN2)cc1)Nc1ccc(C2=NCCN2)cc1 ZINC000004886969 KH Annotated Anodyne C[C@H]1CN(c2cnn(C/C=C/c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000045186840 KH Annotated Bother C[C@H]1CN(c2cnn(C/C=C/c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)c2Cl)C[C@H](C)N1 ZINC000045186843 KH Annotated Bother C[C@@H]1CN(c2cnn(C/C=C/c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000045186846 KH Annotated Bother COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)c(C)c1 ZINC000045188237 KH Annotated Anodyne CS(=O)(=O)Cc1ccc(Nc2nccc(NC3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)cc1 ZINC000045190982 KH Annotated Anodyne CCOC(=O)N1CCN(CCCCCNc2cc(C)nc(/N=C(\N)Nc3ccc(Cl)cc3)n2)CC1 ZINC000045193776 KH Annotated Mild Cc1nnnn1-c1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(Cl)c(Cl)c2)C(=O)O3)cc1 ZINC000045195219 KH Annotated Anodyne COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)c(F)c1 ZINC000045201071 KH Annotated Anodyne C[C@H]1CN(c2cnn(C/C=C/c3ccc(NC(=O)c4ccc5nonc5c4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000045201634 KH Annotated Anodyne C[C@H]1CN(c2cnn(C/C=C/c3ccc(NC(=O)c4ccc5nonc5c4)cc3)c(=O)c2Cl)C[C@H](C)N1 ZINC000045201636 KH Annotated Anodyne C[C@@H]1CN(c2cnn(C/C=C/c3ccc(NC(=O)c4ccc5nonc5c4)cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000045201638 KH Annotated Anodyne COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)s1 ZINC000045228401 KH Annotated Anodyne C[N+]1(CCC(=O)NCc2cccc3cc4cccc(CNC(=O)CC[N+]5(C)CCCC5)c4nc23)CCCC1 ZINC000045244858 KH Annotated Bother Cc1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1 ZINC000045245171 KH Annotated Mild Cc1cc(C)cc(NC(=O)N2CCC3(CCN(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3)CC2)c1 ZINC000045254159 KH Annotated Anodyne CN(C)CCN1C(=O)c2cccc3c(N4CCN(C/C=C/c5ccc(N(C)C)cc5)CC4)ccc(c23)C1=O ZINC000045258481 KH Annotated Clean CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc(N)c3cc(C(N)=O)ccc43)cc2c1 ZINC000045259713 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3cc(C(N)=O)ccc43)cc2c1 ZINC000045259715 KH Annotated Reactive CO[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1 ZINC000045262074 KH Annotated Anodyne O=C(NN1C(=O)CS[C@H]1c1ccccc1)c1ccc(C(=O)NN2C(=O)CS[C@@H]2c2ccccc2)cc1 ZINC000045283700 KH Annotated Anodyne O=C(NN1C(=O)CS[C@H]1c1ccccc1)c1ccc(C(=O)NN2C(=O)CS[C@H]2c2ccccc2)cc1 ZINC000045283702 KH Annotated Anodyne O=C(NN1C(=O)CS[C@@H]1c1ccccc1)c1ccc(C(=O)NN2C(=O)CS[C@@H]2c2ccccc2)cc1 ZINC000045283703 KH Annotated Anodyne Cc1cc(C)cc(Sc2c(CN3CCC(C(N)=O)CC3)c(C)[nH]c(=O)c2I)c1 ZINC000045285857 KH Annotated Anodyne C[N+]1(CC(=O)NCc2cccc3cc4cccc(CNC(=O)C[N+]5(C)CCCCC5)c4nc23)CCCCC1 ZINC000045288196 KH Annotated Mild Cc1cc(C)cc(Sc2c(CN3CCO[C@H](CCO)C3)c(C)[nH]c(=O)c2I)c1 ZINC000045289037 KH Annotated Anodyne Cc1cc(C)cc(Sc2c(CN3CCO[C@@H](CCO)C3)c(C)[nH]c(=O)c2I)c1 ZINC000045289041 KH Annotated Anodyne COC[C@@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CCO1 ZINC000045289919 KH Annotated Anodyne COC[C@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CCO1 ZINC000045289922 KH Annotated Anodyne COc1cc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(OC)c1OC ZINC000045299912 KH Annotated Anodyne COc1cc([C@@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(OC)c1OC ZINC000045299915 KH Annotated Anodyne O=C(NNC(=O)c1n[nH]c2ccccc12)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1 ZINC000045300079 KH Annotated Reactive COc1ccc(CCN2C[C@H](CNC(=O)Cc3cccnc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000045302888 KH Annotated Anodyne COc1ccc(CCN2C[C@H](CNC(=O)Cc3cccnc3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000045302889 KH Annotated Anodyne CCCCNC(=O)[C@@H](c1cccc(OC)c1)N1C(=O)c2cc(Oc3ccccc3)ccc2NC(=O)[C@H]1CO ZINC000045303171 KH Annotated Anodyne CCCCNC(=O)[C@H](c1cccc(OC)c1)N1C(=O)c2cc(Oc3ccccc3)ccc2NC(=O)[C@H]1CO ZINC000045303172 KH Annotated Anodyne CCCCNC(=O)[C@@H](c1cccc(OC)c1)N1C(=O)c2cc(Oc3ccccc3)ccc2NC(=O)[C@@H]1CO ZINC000045303173 KH Annotated Anodyne CCCCNC(=O)[C@H](c1cccc(OC)c1)N1C(=O)c2cc(Oc3ccccc3)ccc2NC(=O)[C@@H]1CO ZINC000045303174 KH Annotated Anodyne N#Cc1cncc(-c2nc3c(N4CCN(c5cnccn5)CC4)cccc3n2CCNCc2ccccc2)c1 ZINC000045315506 KH Annotated Mild NCCN1CCN(c2c(-c3nnc(S)n3Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1 ZINC000045317016 KH Annotated Anodyne Cc1cc(C)cc(Sc2c(CN3CCO[C@H](CN(C)C)C3)c(C)[nH]c(=O)c2I)c1 ZINC000045319997 KH Annotated Anodyne Cc1cc(C)cc(Sc2c(CN3CCO[C@@H](CN(C)C)C3)c(C)[nH]c(=O)c2I)c1 ZINC000045320001 KH Annotated Anodyne COc1ccc2ncc(C#N)c(CCN3[C@H]4CC[C@@H]3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2c1 ZINC000045322490 KH Annotated Mild COc1ccc2ncc(Cl)c(NCC3(O)CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045323089 KH Annotated Anodyne O=C(COc1ccccc1)NNC(=O)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1 ZINC000045323453 KH Annotated Reactive CC(C)(C)c1cc(=O)[nH]c(SCC(=O)N2CCCN(CC(=O)Nc3ccccc3C(C)(C)C)CC2)n1 ZINC000045335030 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045347823 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045347826 KH Annotated Anodyne CN(C)CCc1ccc(OCCCNC(=O)c2cc(Br)c[nH]2)c(I)c1 ZINC000045350688 KH Annotated Anodyne CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 ZINC000045358324 KH Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](CC(C)(C)C)C(=O)NC1CCCCC1)[C@@H](CCC(=O)O)C(=O)N2 ZINC000045358347 KH Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N([C@H](CC(C)(C)C)C(=O)NC1CCCCC1)[C@@H](CCC(=O)O)C(=O)N2 ZINC000045358349 KH Annotated Anodyne Cc1ccnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@@H]2C1 ZINC000045364779 KH Annotated Anodyne O=C(CCl)NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCCC4)cc4c3[nH]c3ccccc34)nc2C1=O ZINC000045366985 KH Annotated Reactive NC(=O)[C@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1 ZINC000045496707 KH Annotated Anodyne NC(=O)[C@@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1 ZINC000045496709 KH Annotated Anodyne Cc1nc(C)n2c1CN(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O ZINC000045496877 KH Annotated Anodyne Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C2CCS(=O)(=O)CC2)c2ccccc2)CC1 ZINC000045506468 KH Annotated Anodyne Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CCS(=O)(=O)CC2)c2ccccc2)CC1 ZINC000045506471 KH Annotated Anodyne CC(C)n1[nH]c(=NC(=O)NC(CO)CO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@H]3C2)c1 ZINC000473081414 KH Annotated Anodyne CC(C)n1[nH]c(=NC(=O)NC(CO)CO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@@H]3C[C@H]3C2)c1 ZINC000473081426 KH Annotated Anodyne CC(C)n1[nH]c(=NC(=O)NC(CO)CO)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(N2C[C@H]3C[C@@H]3C2)c1 ZINC000473081431 KH 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)N4CCNCC4)O3)O2)O1 ZINC000473082369 KH Annotated Anodyne Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1 ZINC000473083984 KH Annotated Anodyne COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O ZINC000473084004 KH Annotated Anodyne COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O ZINC000473084006 KH Annotated Anodyne CCOC(=O)C[C@@H]1CC[C@@H](N2CC(=O)N3Cc4cc(OCc5cccc(C#N)c5)ccc4C[C@@H]3C2=O)CC1 ZINC000473086095 KH Annotated Mild CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccc(OCc3no[n+]([O-])c3C(N)=O)cc21 ZINC000473088524 KH Annotated Clean C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O)C(=O)O ZINC000473089353 KH Annotated Mild CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000473090469 KH Annotated Mild CCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(=Nc3cn(C)nc3S(=O)(=O)C(C)C)[nH]2)cc1C ZINC000473093462 KH Annotated Anodyne Cc1cc(Nc2ncc(Cl)c(=Nc3cn(C)nc3S(=O)(=O)C(C)C)[nH]2)c(OC2CC2)cc1CCN(C)C ZINC000473093468 KH Annotated Anodyne COCCc1cc(OC2CC2)c(Nc2ncc(Cl)c(=Nc3cn(C)nc3S(=O)(=O)C(C)C)[nH]2)cc1C ZINC000473096145 KH Annotated Anodyne COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000473106830 KH Annotated Bother COCCN(CC1CCN(Cc2nc3ccccc3o2)CC1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000473106863 KH Annotated Bother COc1ccc2c(c1OCCCCS(=O)(=O)O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C ZINC000473107028 KH Annotated Anodyne Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OC[C@@H]3C[C@H](C)S(=O)(=O)[C@H](C)C3)c3nc(O)c(C)cc23)c1 ZINC000473109476 KH 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](CCO)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O ZINC000473112632 KH Annotated Mild C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCNC(=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 ZINC000473113607 KH Annotated Mild CC(C)OC(=O)OCOc1c2c(c3n(c1=O)[C@@]1(CC[C@H]4C[C@H]41)N(C[C@H](C)O)C3=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O ZINC000473113726 KH Annotated Anodyne CN(C)C(=O)Cc1nn(-c2ccc(OCCOCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C ZINC000473114404 KH Annotated Clean CN(C)C(=O)Cc1nn(-c2ccc(OCCOCCOCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C ZINC000473114651 KH Annotated Clean C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=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 ZINC000473117286 KH Annotated Mild CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000473121091 KH Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000473123199 KH Annotated Anodyne CC(C)OC(=O)OCOc1c2c(c3n(c1=O)[C@@]1(CC[C@H]4C[C@H]41)N(C[C@H](C)OP(=O)(O)O)C3=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O ZINC000473123974 KH Annotated Anodyne COC[C@H](C)Oc1cc(C#Cc2cccc(NCCn3ccnc3C)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473124799 KH Annotated Mild COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCCCC3)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473125502 KH 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)c2ccccc2)[C@H](O)[C@]1(C)O ZINC000473126181 KH Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@H](OC(=O)[C@@H](C)CC)[C@H]3O[C@]132 ZINC000473127012 KH Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132 ZINC000473127015 KH Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132 ZINC000473127024 KH Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O[C@]132 ZINC000473127030 KH Annotated Mild C[C@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@@]4(O)CC(=O)[C@@]32CO[C@]1(O)[C@H](O)CC(C)(C)O)C[C@@H]1CC[C@H]2C3=C[C@@H]4O[C@]5(O[C@](C)(CO)C[C@H]5O)[C@@H](C)[C@]4(O)[C@@]3(C)[C@H](O)C[C@@H]2[C@@]1(C)C7 ZINC000473127942 KH Annotated Anodyne CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1cc(C[C@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1OC ZINC000473128440 KH Annotated Anodyne CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1cc(C[C@@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1OC ZINC000473128441 KH Annotated Anodyne C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@]3(C)O[C@@]4(Cc5c[nH]c6ccccc56)NC(=O)[C@]2(C(=O)CCC(=O)C1=O)[C@H]4[C@@H]3C ZINC000473129076 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(O)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000473129461 KH Annotated Mild CC(C)(O)[C@H]1CC[C@@](C)([C@H]2C(=O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@H](O)[C@]23C)O1 ZINC000473129468 KH Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@@H]3CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000473129617 KH Annotated Anodyne COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@@H]3C[C@@H]4CC(=O)O[C@@]4(O3)C(=O)C(C)(C)/C=C/[C@@H](C1)O2 ZINC000473129729 KH 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)/C=C/C(=O)[C@@H]1O ZINC000473131293 KH Annotated Mild Cc1cc2nc(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)[nH]c2cc1C#N ZINC000473133103 KH Annotated Mild C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2Nc2ccccn2)nc1)C(F)(F)F ZINC000473134023 KH Annotated Anodyne C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2Nc2ccccn2)nc1)C(F)(F)F ZINC000473134024 KH Annotated Anodyne COc1ccc(CCC[N@@+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCC[C@@H](NC(=O)c3nc(Cl)c(N)[nH]c3=N)C2)cc1 ZINC000473134099 KH Annotated Bother COc1ccc(CCC[N@@+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)[nH]c3=N)C2)cc1 ZINC000473134100 KH Annotated Bother COc1ccc(CCC[N@+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCC[C@@H](NC(=O)c3nc(Cl)c(N)[nH]c3=N)C2)cc1 ZINC000473134101 KH Annotated Bother COc1ccc(CCC[N@+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)[nH]c3=N)C2)cc1 ZINC000473134102 KH Annotated Bother O=C1NCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OCc1ccccc1)CC2 ZINC000473134220 KH Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(CC)CC)C3=O)ON1C ZINC000473134356 KH Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(CC)CC)C3=O)ON1C ZINC000473134360 KH Annotated Anodyne COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)C(=O)NCCC2 ZINC000473134367 KH Annotated Anodyne CC(=O)Oc1ccc(/C=C/C(=O)OCCCCCCCCc2cnnn2CCCO)cc1OC(C)=O ZINC000473134409 KH Annotated Anodyne Cc1cn([C@H]2C[C@H](n3nncc3COc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O ZINC000473135080 KH Annotated Reactive CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN2CCCC2)C3=O)ON1C ZINC000473135204 KH Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN2CCCC2)C3=O)ON1C ZINC000473135209 KH Annotated Anodyne C[C@H]1CN(c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)C[C@@H](C)O1 ZINC000473135340 KH Annotated Anodyne CC(C)(O)[C@H](O)[C@H]1C[C@@H]([C@@H]2CC=C3[C@@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C(=O)O1 ZINC000473135417 KH Annotated Mild COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CNCCO2 ZINC000473135464 KH Annotated Anodyne CCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)cn1 ZINC000473135881 KH Annotated Anodyne CCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cn1 ZINC000473135882 KH Annotated Anodyne COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CCCNC2=O ZINC000473136219 KH Annotated Anodyne CCc1nc([N+](=O)[O-])c(N2CCN(/C(=N/Nc3ccc4c(C)cc(=O)oc4c3)C(C)=O)CC2)n1Cc1ccccc1 ZINC000473136699 KH Annotated Mild C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2Nc2cccnc2)nc1)C(F)(F)F ZINC000473136720 KH Annotated Anodyne C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2Nc2cccnc2)nc1)C(F)(F)F ZINC000473136721 KH Annotated Anodyne N#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(=N)[nH]c2)cc1 ZINC000473136914 KH Annotated Mild CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(OC(F)(F)F)cc3)=NC2=N1 ZINC000473136950 KH Annotated Clean CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(OC(F)(F)F)cc3)=NC2=N1 ZINC000473136951 KH Annotated Clean COc1ccc2cc(-c3cnnn3[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3CO[C@H]3CCCCO3)ccc2c1 ZINC000473137696 KH Annotated Anodyne COc1ccc2cc(-c3cnnn3[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3CO[C@@H]3CCCCO3)ccc2c1 ZINC000473137698 KH Annotated Anodyne CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)c1cnn(C)c1 ZINC000473144725 KH Annotated Anodyne COC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S[C@@]1(C)CSc1nc2ccccc2o1 ZINC000473144827 KH Annotated Anodyne CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)N(C)C/C=C/C(C)=C/[C@@H]1CO ZINC000473145116 KH Annotated Mild CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)c1cn(C)cn1 ZINC000473145178 KH Annotated Anodyne CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)c1cn(C)cn1 ZINC000473145180 KH Annotated Anodyne CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)CN(C)CC/C(C)=C/[C@@H]1CO ZINC000473145359 KH Annotated Mild CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)N(C)CCC/C(C)=C/[C@@H]1CO ZINC000473145361 KH Annotated Mild CCOC(=O)[C@@H](CCCCN)NC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 ZINC000473146714 KH Annotated Anodyne CCCCCCCCCC(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473150209 KH Annotated Mild C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC(=O)[C@]3(C)[C@@]2(C)CC1=O ZINC000473150534 KH Annotated Mild CCCCCCCCCC(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473151214 KH Annotated Mild CCCCCCCCCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473151528 KH Annotated Mild COc1ccc2c(c1)CCN1O[C@@]3(C[C@H]21)[C@@H](OCCN1CCOCC1)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@]41OO2 ZINC000473151875 KH Annotated Reactive COc1ccc2c(c1)CCN1O[C@@]3(C[C@H]21)[C@@H](OCCN1CCN(C)CC1)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@]41OO2 ZINC000473152446 KH Annotated Reactive COc1cc(/C=C/C(=O)/C=C/c2ccco2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1 ZINC000473152900 KH Annotated Mild C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC3(CC2)C(=O)N(C)C(=O)N3C)cc1F ZINC000473153472 KH Annotated Clean Nc1nc(F)c(Cl)c2c1ncn2CC[C@]1(O)NC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000473154379 KH Annotated Anodyne Nc1nc(F)c(Cl)c2c1ncn2CC[C@@]1(O)NC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000473154380 KH Annotated Anodyne N=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)CNCCCCCOc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473154403 KH Annotated Clean N=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)CNCC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473154561 KH Annotated Clean CCCCCCCCCC(=O)N[C@@H](Cc1ccco1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473154656 KH Annotated Mild CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN[C@@H]1Cc1ccc(C(N)=NC(=O)OCC)cc1)c1ccccn1 ZINC000473155293 KH Annotated Mild CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN[C@H]1Cc1ccc(C(N)=NC(=O)OCC)cc1)c1ccccn1 ZINC000473155294 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@](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 ZINC000473156116 KH Annotated Anodyne CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CC[S@@](C)=O)NC(=O)O[C@@H](C)OC(=O)C(C)C)Cc1ccccc1 ZINC000473157260 KH Annotated Reactive CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CC[S@@](C)=O)NC(=O)O[C@H](C)OC(=O)C(C)C)Cc1ccccc1 ZINC000473157261 KH Annotated Reactive CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CC[S@](C)=O)NC(=O)O[C@H](C)OC(=O)C(C)C)Cc1ccccc1 ZINC000473157262 KH Annotated Reactive CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CC[S@](C)=O)NC(=O)O[C@@H](C)OC(=O)C(C)C)Cc1ccccc1 ZINC000473157263 KH Annotated Reactive NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c2-c2ccccc2)cc1 ZINC000473157273 KH Annotated Reactive CN(c1ccc2ncccc2c1)c1nc(C(N)=O)c(NC(=O)c2csc(CN3CCOCC3)c2)s1 ZINC000473165003 KH Annotated Anodyne CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1 ZINC000473168105 KH Annotated Anodyne COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCCOc1ccc2cc(N)c(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C ZINC000473172432 KH Annotated Reactive NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2ccnc2[N+](=O)[O-])cc1 ZINC000473179062 KH Annotated Bother CC(=O)c1nc(CC(=O)N2[C@H](C(=O)N[C@H](CC#N)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)n2ccccc12 ZINC000473179102 KH Annotated Mild NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1 ZINC000473179108 KH Annotated Bother COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cc1 ZINC000473182917 KH Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(COc4ccccc4Cl)n2CCO3)no1 ZINC000473183169 KH Annotated Mild COc1cccc(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 ZINC000473183391 KH Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 ZINC000473183395 KH Annotated Anodyne COc1cc(-c2ccc3[nH]cc(S(C)(=O)=O)c(=Nc4ccc(OCCN(C)C)nc4)c3n2)cc(Cl)c1O ZINC000473213152 KH Annotated Anodyne CN(C)CCOc1ccc(N=c2c(S(C)(=O)=O)c[nH]c3ccc(-c4cc(F)c(O)c(Cl)c4)nc23)cn1 ZINC000473213494 KH Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(N5CCN6CCC5CC6)cnc43)cc2OC)cn1 ZINC000473215434 KH Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(-c5nnc(C6CCNCC6)o5)cnc43)cc2OC)cn1 ZINC000473215458 KH Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(N5CC6(CCNCC6)C5)cnc43)cc2OC)cn1 ZINC000473215483 KH Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc([C@H]6CCCNC6)nn5)cnc43)cc2OC)cn1 ZINC000473215490 KH Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc([C@@H]6CCCNC6)nn5)cnc43)cc2OC)cn1 ZINC000473215491 KH Annotated Anodyne COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=C[C@H]4CN(CC(=O)N5CCC[C@H]5CO)C[C@H]4C3)cc12 ZINC000473215495 KH Annotated Mild COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=C[C@@H]4CN(CC(=O)N5CCC[C@H]5CO)C[C@H]4C3)cc12 ZINC000473215496 KH Annotated Mild COc1ccc(COc2ccc(Cn3cnc4cc(-c5noc(C6CCNCC6)n5)cnc43)cc2OC)cn1 ZINC000473215505 KH Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(N5CCN(C6CC6)CC5)cnc43)cc2OC)cn1 ZINC000473215533 KH Annotated Anodyne CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)NCc2nccn2C)cc1 ZINC000473220474 KH Annotated Anodyne CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)NCc2nccn2C)cc1 ZINC000473220475 KH Annotated Anodyne CCOC(=O)NS(=O)(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 ZINC000473224152 KH Annotated Anodyne COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCC3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473233216 KH Annotated Anodyne Cc1nc(-c2cn3c(n2)-c2cnc(N4CCC[C@@H]4[C@H]4CCCCN4C)cc2OCC3)n(CC(F)(F)F)n1 ZINC000473236383 KH Annotated Anodyne CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CC(=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C2=O)cc1 ZINC000473240729 KH Annotated Anodyne CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CC(=O)C(=O)N[C@H](C)C(=O)OC(C)(C)C)C2=O)cc1 ZINC000473240736 KH Annotated Anodyne CC(=O)N[C@H]1CC[C@@H](N(C)c2cc(-c3cnn(C)c3)cc(C(=O)NCc3c(C)cc(C)nc3O)c2C)CC1 ZINC000473243782 KH Annotated Anodyne CC(=O)N[C@H]1CC[C@@H](N(C)c2cc(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)NCc3c(C)cc(C)nc3O)c2C)CC1 ZINC000473243783 KH Annotated Anodyne COc1ccc(C(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1OC ZINC000473249362 KH Annotated Anodyne COc1cc(NCc2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc(OC)c1OC ZINC000473249600 KH Annotated Anodyne C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)COc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]12 ZINC000473249630 KH Annotated Mild C=C(C)[C@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000474603506 KH Annotated Mild C=C(C)[C@]12O[C@@]3(/C=C\C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000474603507 KH Annotated Mild Cc1ccc(S(=O)(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccc4)nn3)CN2C(=O)[C@@H](NC(=O)c2ccco2)C(C)(C)C)cc1 ZINC000474608541 KH Annotated Anodyne O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]23)N1CCC1 ZINC000474609029 KH Annotated Anodyne CN(C)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]23 ZINC000474609632 KH Annotated Anodyne O=S(=O)(c1ccc2c(c1)/C(=N/O)c1ccc(S(=O)(=O)N3C[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3)cc1/C2=N\O)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 ZINC000474609981 KH Annotated Mild O=S(=O)(c1ccc2c(c1)/C(=N\O)c1ccc(S(=O)(=O)N3C[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3)cc1/C2=N/O)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 ZINC000474609982 KH Annotated Mild O=S(=O)(c1ccc2c(c1)/C(=N\O)c1ccc(S(=O)(=O)N3C[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3)cc1/C2=N/O)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 ZINC000474609983 KH Annotated Mild O=S(=O)(c1ccc2c(c1)/C(=N\O)c1ccc(S(=O)(=O)N3C[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3)cc1/C2=N/O)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 ZINC000474609984 KH Annotated Mild CC(C)S(=O)(=O)N1CCN(Cc2ccc3c(c2)nc(NC(=O)c2ccsc2)n3C[C@H](O)c2ccccc2)CC1 ZINC000048307300 KH Annotated Anodyne CCCCNC(=O)c1[nH]c2c(NC(=O)COc3ccccc3)cccc2c1-c1cccc(NC(=O)[C@H](N)CO)c1 ZINC000048307372 KH Annotated Anodyne CCCCNC(=O)c1[nH]c2c(NC(=O)COc3ccccc3)cccc2c1-c1cccc(NC(=O)[C@@H](N)CO)c1 ZINC000048307373 KH Annotated Anodyne COc1cccc(-c2nc3c(-c4ccc(C5CCNCC5)cc4)n[nH]c3c(=O)n2NC(=O)c2ccncc2)c1 ZINC000049034352 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC3C[C@@H]4CC[C@H](C3)N4C)c3ccccc32)c2ccccc12 ZINC000049034585 KH Annotated Anodyne CC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4c(CC(=O)O)cc([N+](=O)[O-])cc4n3O)cc2)cn1 ZINC000049035299 KH Annotated Bother CC[n+]1ccc(-c2cc[n+](Cc3cc(CO)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1 ZINC000049035545 KH Annotated Anodyne CS(=O)(=O)c1cc(C(N)=O)cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c12 ZINC000049036010 KH Annotated Anodyne CCCC[C@@](C)(N)c1nnc(-c2cc(N(CCOC)C[C@H]3C[C@@H]3C)nc(N(C)S(C)(=O)=O)c2Cl)o1 ZINC000049045851 KH Annotated Anodyne C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C[C@H]1c1cc(F)cc(F)c1F ZINC000049047573 KH Annotated Anodyne CS(=O)(=O)Nc1cc(OCCN2C[C@H]3CC[C@@H](C2)C3Cc2ccc3c(c2)NC(=O)CC3)ccc1F ZINC000049049038 KH Annotated Anodyne O[C@@](CN1CCC(=NOCc2ccc(Br)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049052301 KH Annotated Mild O[C@](CN1CCC(=NOCc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049052305 KH Annotated Mild O[C@@](CN1CCC(=NOCc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049052309 KH Annotated Mild COc1ccc(C(=O)CN2C(=O)C(c3ccc(OC)c(OC)c3)=C(c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000049053572 KH Annotated Anodyne O=[N+]([O-])c1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1 ZINC000049066693 KH Annotated Bother CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)C4CCCCC4)CC3)nc2)CC1 ZINC000049067575 KH Annotated Anodyne COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)c2ccccc12 ZINC000049071617 KH Annotated Reactive COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)c2ccccc12 ZINC000049071619 KH Annotated Reactive Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4C[C@@H]5CC[C@H](C4)O5)CC3)ccnc21 ZINC000049087567 KH Annotated Mild Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCN1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 ZINC000049088925 KH Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCN1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 ZINC000049088926 KH Annotated Anodyne COC(=O)c1nc2c(O)cc3c(c2o1)[C@@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000049111000 KH Annotated Reactive COC(=O)c1nc2c(O)cc3c(c2o1)[C@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000049111002 KH Annotated Reactive COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(S(C)(=O)=O)ccc2[nH]1)C[C@H]3CCl ZINC000049112416 KH Annotated Reactive O[C@](CN1CCC(=NOCc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049112778 KH Annotated Mild O[C@@](CN1CCC(=NOCc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049112779 KH Annotated Mild COc1c(/C=N/CCC/N=C/c2c(O)cc3oc(C)cc(=O)c3c2OC)c(O)cc2oc(C)cc(=O)c12 ZINC000049112869 KH Annotated Mild COc1ccc2ccccc2c1[C@@H]1C(C#N)=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C1C(=O)CCC2 ZINC000049113777 KH Annotated Reactive COc1ccc2ccccc2c1[C@H]1C(C#N)=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C1C(=O)CCC2 ZINC000049113780 KH Annotated Reactive CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000049525680 KH Annotated Anodyne CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000049537181 KH Annotated Anodyne COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C ZINC000049590173 KH 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](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592761 KH 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](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592763 KH 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](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592883 KH 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](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592886 KH 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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592972 KH 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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592974 KH 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](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592996 KH 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](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592998 KH Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](/C=C/c3ccccc3)OC(C)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000049599818 KH Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](/C=C/c3ccccc3)OC(C)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000049599820 KH Annotated Anodyne COC(=O)CCSSCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1 ZINC000049599830 KH Annotated Reactive 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)CCCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049600119 KH 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)CCCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049600121 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc(N2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)CC2)c2nonc12 ZINC000049605717 KH Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)c3ccccc3O)c(C(=O)O)c1O)CC2 ZINC000049605784 KH Annotated Reactive COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c1O)CC2 ZINC000049615568 KH Annotated Mild CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccccc3OCCOc3ccccc3-c3c(C#N)c(N)[n+]4nc(S)n(CC)c4c3C#N)c(C#N)c12 ZINC000049615610 KH Annotated Mild COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4nc5c(cc4Cl)SCC(=O)N5)[C@H](F)C3)c2c1 ZINC000049639127 KH Annotated Anodyne CCNCCCCNCCCCNCCCCNCCCCNC/C=C\CNCCCCNCCCCNCCCCNCCCCNCC ZINC000049650185 KH Annotated Anodyne C#CCCC/C=C(\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](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C ZINC000049654845 KH Annotated Mild C[C@]1(c2ccccc2)CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O ZINC000049670121 KH Annotated Anodyne CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1 ZINC000049678581 KH Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3c(S(N)(=O)=O)cccc43)cc2c1 ZINC000049678730 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3c(S(N)(=O)=O)cccc43)cc2c1 ZINC000049678733 KH Annotated Reactive CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H](Cc3ccc(F)cc3)CN(Cc3ccc(F)cc3)C1=O)N2 ZINC000049679010 KH Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049679305 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049679308 KH Annotated Reactive CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C[C@@H](c3ccc(F)cc3)N(Cc3ccc(F)cc3)C1=O)N2 ZINC000049679830 KH Annotated Anodyne O=C(/C=C/c1ccccc1)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000049680067 KH Annotated Bother O=C1CCSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)NC(=O)CCSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)N1 ZINC000049680137 KH Annotated Anodyne CN(C)c1nc(Nc2ccc(CCNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)cc2)nc(Nc2cccc(N)c2)n1 ZINC000049680348 KH Annotated Anodyne Cc1cc2cc(N/C(=N\C(=O)c3ccc(Cl)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000049694448 KH Annotated Mild CCOC(=O)C[C@@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Oc2cc(C)cc(C)c2)CCO1 ZINC000049694454 KH Annotated Anodyne CCOC(=O)C[C@H]1CN(Cc2c(C)[nH]c(=O)c(I)c2Oc2cc(C)cc(C)c2)CCO1 ZINC000049694455 KH Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)cc2c1 ZINC000049694522 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(N)(=O)=O)ccc43)cc2c1 ZINC000049694523 KH Annotated Reactive COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(OP(=O)(O)O)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049694614 KH Annotated Reactive COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(OP(=O)(O)O)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049694615 KH Annotated Reactive O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000049694713 KH Annotated Bother COc1ccc2c(c1)OCC/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 ZINC000049694830 KH Annotated Anodyne COc1ccc2c(c1)OCCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049694915 KH Annotated Anodyne O=C(NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1ccc(Br)o1 ZINC000049694987 KH Annotated Bother COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(NCCN)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049695089 KH Annotated Bother COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(NCCN)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049695092 KH Annotated Bother COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(N)c3cc(S(N)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049695154 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3cc(S(N)(=O)=O)ccc43)[nH]c2c(OC)c1OC ZINC000049695157 KH Annotated Reactive CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049695230 KH Annotated Clean CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(N)(=O)=O)cc43)cc2c1 ZINC000049695540 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(N)(=O)=O)cc43)cc2c1 ZINC000049695541 KH Annotated Reactive Cc1ccccc1[C@@H]1CN(CCCc2cn(CCCN3CCN(c4ncccn4)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049695592 KH Annotated Clean Cc1ccccc1[C@H]1CN(CCCc2cn(CCCN3CCN(c4ncccn4)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049695593 KH Annotated Clean COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708347 KH Annotated Bother COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708350 KH Annotated Bother Nc1[nH]c(=O)nc2c1[C@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2c1ccc(S(N)(=O)=O)cc1 ZINC000049708389 KH Annotated Mild Nc1[nH]c(=O)nc2c1[C@@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2c1ccc(S(N)(=O)=O)cc1 ZINC000049708392 KH Annotated Mild COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(NCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708773 KH Annotated Bother COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(NCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708775 KH Annotated Bother CC(=O)OC[C@H]1O[C@@H](SC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(Cl)cc3)N2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049709043 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](SC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(Cl)cc3)N2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049709045 KH Annotated Mild CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C ZINC000049709175 KH Annotated Reactive CCOC(=O)[C@@H](NC(=O)/C=C\C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)C(C)C ZINC000049709359 KH Annotated Mild CCOC(=O)[C@H](CCSC)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000049709361 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](SC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(Cl)cc3)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049709400 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](SC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(Cl)cc3)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049709403 KH Annotated Mild CCCOc1c(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)sc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1OCCC ZINC000049709627 KH Annotated Reactive CNC(=O)[C@@H](NC(=O)[C@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C ZINC000049709771 KH Annotated Reactive Cc1cc2cc(N/C(=N\C(=O)c3cccc(C(=O)N(C)C)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000049722531 KH Annotated Mild Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000049722562 KH Annotated Mild COc1ccc2c(c1)OCC/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 ZINC000049722570 KH Annotated Anodyne O=C(/C=C/c1ccc(F)cc1)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000049722610 KH Annotated Bother C=C[C@]1(C)C[C@@H](OC(=O)CNC[C@@H](O)CN2C[C@H](c3ccnc4ccc(OC)nc34)OC2=O)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000049722833 KH 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)OCCCCCc1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049722933 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](SC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(Cl)cc3)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049722956 KH Annotated Mild CC(=O)OC[C@H]1O[C@@H](SC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(Cl)cc3)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049722957 KH Annotated Mild COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(OCCO)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049723021 KH Annotated Reactive COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(OCCO)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049723022 KH Annotated Reactive CC1=C(C2=C(O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000049723216 KH 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)CC ZINC000049733764 KH Annotated Anodyne C=CCO[C@H]1[C@H](OC(=O)CC)[C@@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000049733766 KH Annotated Anodyne C[C@@H](C(=O)NC(C)(C)C)N(CC1CCCCC1)C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049733953 KH Annotated Anodyne C[C@@H](C(=O)NC(C)(C)C)N(CC1CCCCC1)C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049733956 KH Annotated Anodyne C[C@H]1CN(c2cnn(Cc3ccc(NC(=O)Nc4ccc(F)cc4[N+](=O)[O-])cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000049745013 KH Annotated Bother C[C@H]1CN(c2cnn(Cc3ccc(NC(=O)Nc4ccc(F)cc4[N+](=O)[O-])cc3)c(=O)c2Cl)C[C@H](C)N1 ZINC000049745015 KH Annotated Bother C[C@@H]1CN(c2cnn(Cc3ccc(NC(=O)Nc4ccc(F)cc4[N+](=O)[O-])cc3)c(=O)c2Cl)C[C@@H](C)N1 ZINC000049745017 KH Annotated Bother CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C[C@H](c3ccccc3)N(Cc3ccc(F)cc3)C1=O)N2 ZINC000049745067 KH Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(N)(=O)=O)cc43)[nH]c2c(OC)c1OC ZINC000049745230 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(N)(=O)=O)cc43)[nH]c2c(OC)c1OC ZINC000049745231 KH Annotated Reactive CSC(=NS(=O)(=O)c1ccc(Nc2nn3c(=O)c4cnn(-c5ccccc5)c4nc3o2)cc1)SC ZINC000049745534 KH Annotated Mild C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)/C=C/c1ccccc1)C(=O)OC ZINC000049745819 KH Annotated Clean COc1ccc(C(=O)[C@@H](COC(=O)c2ccc(O)cc2)Oc2c(OC)cc([C@@H](O)[C@H](O)COC(=O)c3ccc(O)cc3)cc2OC)c(OC)c1O ZINC000049745875 KH Annotated Anodyne COc1ccc(C(=O)[C@H](COC(=O)c2ccc(O)cc2)Oc2c(OC)cc([C@@H](O)[C@H](O)COC(=O)c3ccc(O)cc3)cc2OC)c(OC)c1O ZINC000049745877 KH Annotated Anodyne CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F ZINC000049746289 KH Annotated Reactive C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccccc1)C(=O)OC ZINC000049746433 KH Annotated Clean CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(OC(C)=O)cc(OC(C)=O)c2)c1 ZINC000049746704 KH Annotated Anodyne CC(=O)Oc1cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1OC(C)=O ZINC000049746789 KH Annotated Anodyne O=C(O)Cc1cc2c(O)c(c1)Cc1cc(CC(=O)O)cc(c1O)Cc1cc(CC(=O)O)cc(c1O)Cc1cc(CC(=O)O)cc(c1O)C2 ZINC000049746864 KH Annotated Anodyne CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H]2C=C[C@@]3(C[C@H]2OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)OC(C)(C)OC3=O)cc1OC(C)=O ZINC000049746918 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CCN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049756477 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049756625 KH Annotated Anodyne C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1)C2(C)C ZINC000049756972 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1)C2(C)C ZINC000049756973 KH 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/c1cccc(c1)CN(C)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049757075 KH Annotated Mild Oc1nc2c(I)c(I)c(I)c(I)c2[nH]1 ZINC000049757099 KH Annotated Anodyne O=C(O)Cn1cnc2c(I)c(I)c(I)c(I)c21 ZINC000049757143 KH Annotated Anodyne N#Cc1cccnc1N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 ZINC000049757198 KH Annotated Mild CCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]2O3)CC1 ZINC000049757206 KH Annotated Anodyne C[C@]1(O)C=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 ZINC000049761925 KH Annotated Anodyne in-vitro O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000049762016 KH Annotated Anodyne C=C1[C@@H](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(O)cc2o1 ZINC000049762105 KH Annotated Mild CC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1 ZINC000049762149 KH Annotated Anodyne Ic1c(I)c(I)c2[nH]cnc2c1I ZINC000049762279 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@H]5C=C[C@@H]4CC5)OC3=O)cc2F)CC1 ZINC000049762403 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@@H]5C=C[C@H]4CC5)OC3=O)cc2F)CC1 ZINC000049762405 KH Annotated Anodyne CCCCNC(=O)[C@@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCc3cccc(OC)c3)ccc2NC(=O)[C@H]1CO ZINC000049762426 KH Annotated Anodyne CCCCNC(=O)[C@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCc3cccc(OC)c3)ccc2NC(=O)[C@H]1CO ZINC000049762428 KH Annotated Anodyne CCCCNC(=O)[C@@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCc3cccc(OC)c3)ccc2NC(=O)[C@@H]1CO ZINC000049762430 KH Annotated Anodyne CCCCNC(=O)[C@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCc3cccc(OC)c3)ccc2NC(=O)[C@@H]1CO ZINC000049762432 KH Annotated Anodyne O=C(Nc1nonc1NC(=O)c1ccc(I)cc1)c1ccc(I)cc1 ZINC000049762540 KH Annotated Anodyne Cc1nnnn1[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O ZINC000049762830 KH Annotated Anodyne CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049762849 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccccc1CN(C)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049763186 KH 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/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049763188 KH Annotated Mild COCCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1 ZINC000049763217 KH Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(C[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000049765511 KH Annotated Anodyne C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(C)=C4C[C@@H]12 ZINC000049765570 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(CC3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049766377 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049766680 KH Annotated Mild NC(=S)N/N=C1/C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cc(Br)ccc21 ZINC000049767109 KH 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/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049767151 KH Annotated Mild CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccc(N(C)C)cc2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O ZINC000049767158 KH Annotated Anodyne CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccc(O)cc2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O ZINC000049767302 KH Annotated Anodyne COc1cccc(CCOc2ccc3c(c2)C(=O)N([C@@H](C(=O)NC(C)(C)C)c2cccc(OC)c2)[C@H](CO)C(=O)N3)c1 ZINC000049767711 KH Annotated Anodyne COc1cccc(CCOc2ccc3c(c2)C(=O)N([C@H](C(=O)NC(C)(C)C)c2cccc(OC)c2)[C@H](CO)C(=O)N3)c1 ZINC000049767713 KH Annotated Anodyne COc1cccc(CCOc2ccc3c(c2)C(=O)N([C@@H](C(=O)NC(C)(C)C)c2cccc(OC)c2)[C@@H](CO)C(=O)N3)c1 ZINC000049767715 KH Annotated Anodyne COc1cccc(CCOc2ccc3c(c2)C(=O)N([C@H](C(=O)NC(C)(C)C)c2cccc(OC)c2)[C@@H](CO)C(=O)N3)c1 ZINC000049767717 KH Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@@]34C)[C@H]12 ZINC000049767941 KH Annotated Mild C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@@]34C)[C@H]12 ZINC000049767944 KH Annotated Mild COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1-c1ccccc1OC ZINC000049768123 KH 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)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049771113 KH Annotated Mild COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1-c1ccccc1OC ZINC000049771149 KH Annotated Anodyne O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)CCN(S(=O)(=O)C(F)(F)F)C2 ZINC000049771253 KH Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@@H]5C ZINC000049771601 KH Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000049771620 KH Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000049771621 KH Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4CCC(=O)[C@]43C)[C@H]12 ZINC000049772033 KH Annotated Mild C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4CCC(=O)[C@]43C)[C@H]12 ZINC000049772034 KH Annotated Mild C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@H]4C[C@@H](C)[C@@H]4CCC(=O)[C@]43C)[C@H]12 ZINC000049772035 KH Annotated Mild C[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2 ZINC000049772056 KH Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4[C@H](C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@@]34C)[C@H]12 ZINC000049772088 KH Annotated Mild C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@H]4[C@H](C[C@@H](C)[C@@H]5C=CC(=O)[C@@]35C)OC(=O)[C@H]4C)[C@@H]21 ZINC000049772090 KH Annotated Mild O=C(CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000049774326 KH Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000049774328 KH Annotated Anodyne NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2 ZINC000049774353 KH Annotated Anodyne NC(=S)N/N=C1/C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cc(Cl)ccc21 ZINC000049774423 KH Annotated Mild O=C(Oc1cc(O)c(O)c(O)c1)Oc1c(O)cc([C@@H]2CCc3c(O)cc(OC(=O)c4cc(O)c(O)c(O)c4)cc3O2)cc1O ZINC000049774726 KH Annotated Clean O=C(Oc1cc(O)c(O)c(O)c1)Oc1c(O)cc([C@H]2CCc3c(O)cc(OC(=O)c4cc(O)c(O)c(O)c4)cc3O2)cc1O ZINC000049774727 KH Annotated Clean COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3OC)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049774886 KH Annotated Anodyne C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C ZINC000049774898 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C ZINC000049774900 KH Annotated Mild COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3cccc(OC)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049775026 KH Annotated Anodyne COC(=O)CC[C@@H]1[C@@H](C)C(=O)C([C@@H](OC(C)=O)[C@@]2(O)C(=O)CC[C@]3(C)C2=CC(=O)O[C@H]3c2ccoc2)=CC1(C)C ZINC000049775115 KH Annotated Mild COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc(OC)cc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049775246 KH Annotated Anodyne CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O ZINC000049776339 KH Annotated Clean C[n+]1ccc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)c3)cc2)cc1 ZINC000049777268 KH 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]4CCO[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000049777613 KH Annotated Anodyne CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)[C@H](c3ccc(O)cc3O)N2)C(=O)/C1=C/c1ccco1 ZINC000049777681 KH 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/c1ccco1 ZINC000049777682 KH Annotated Clean CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N1 ZINC000049777700 KH Annotated Clean CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N1 ZINC000049777701 KH Annotated Clean 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](OC)O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000049777713 KH Annotated Anodyne N#C/C(C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=c1\sc(=O)c(=C2C(=O)c3ccccc3C2=O)n1-c1ccccc1 ZINC000049777755 KH Annotated Mild N#C/C(C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=c1\sc(=O)c(=C2C(=O)c3ccccc3C2=O)n1-c1ccccc1 ZINC000049777756 KH Annotated Mild N#C/C(C(=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=c1\sc(=O)c(=C2C(=O)c3ccccc3C2=O)n1-c1ccccc1 ZINC000049777757 KH Annotated Mild N#C/C(C(=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=c1\sc(=O)c(=C2C(=O)c3ccccc3C2=O)n1-c1ccccc1 ZINC000049777758 KH 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)C(C)(C)C)SCCS2 ZINC000049777889 KH 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)C(C)(C)C)SCCS2 ZINC000049777890 KH Annotated Mild CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2nccs2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000049778181 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3cccc(I)c3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049778299 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3cccc(I)c3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049778300 KH Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1c[nH]ccc1=O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049778302 KH Annotated Anodyne COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(/C=C/c4csc(N)n4)cc1c2Br)C3=O ZINC000049778382 KH Annotated Mild COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000049780055 KH Annotated Anodyne O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/OCc5ccccc5)nn4)CC3)c(F)cc2c1=O ZINC000049780320 KH Annotated Mild CC(=O)N(C)CCc1cc(Br)c(OCCCNc2ncn(C)c3ncnc2-3)c(Br)c1 ZINC000049780348 KH Annotated Anodyne C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@@]2(C)[C@@H]3C[C@@H](O)[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]5[C@@]3(O)C[C@@H]12 ZINC000049780507 KH Annotated Mild CN(C)CCc1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)-c1nc(co1)-c1nc(co1)C(=O)NC2 ZINC000049780517 KH Annotated Anodyne CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N1 ZINC000049780530 KH Annotated Clean CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N1 ZINC000049780531 KH Annotated Clean C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(OC(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](O)[C@H]21 ZINC000049780684 KH Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(OC(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](O)[C@H]21 ZINC000049780685 KH Annotated Mild CCOC(=O)[C@@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)[C@](C)(O)C(=O)O ZINC000049780773 KH Annotated Anodyne CCOC(=O)[C@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)[C@](C)(O)C(=O)O ZINC000049780774 KH Annotated Anodyne CCOC(=O)[C@@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)O ZINC000049780775 KH Annotated Anodyne CCOC(=O)[C@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)O ZINC000049780776 KH Annotated Anodyne Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1 ZINC000049780803 KH Annotated Anodyne COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@H](O)CCCCc2ccccc2)nn1 ZINC000049780985 KH Annotated Mild COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@@H](O)CCCCc2ccccc2)nn1 ZINC000049780986 KH Annotated Mild CCC[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 ZINC000049781066 KH Annotated Anodyne CC1([C@H](NC(=O)NC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N[C@@H](CCC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)CCCCC1 ZINC000049781067 KH Annotated Anodyne CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@@H](C)S(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(N)=O ZINC000049781128 KH Annotated Anodyne CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049781362 KH Annotated Mild CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049781363 KH 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 ZINC000049781429 KH Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 ZINC000049781953 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1 ZINC000049783737 KH Annotated Anodyne CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)O)ncn1)C[C@H]2c1ccc(C#N)cc1 ZINC000049783814 KH Annotated Mild C#CCCCC[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C ZINC000049784099 KH Annotated Mild C=CCCCC(=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 ZINC000049784140 KH Annotated Mild CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC ZINC000049784237 KH Annotated Anodyne CCCCCCC[C@H](O)C(C)(C)C(=O)NCc1cn(CCCCC#C[C@]2(O)C(C)(C)C(=O)N3[C@@H](C(C)(C)C)OC[C@@]32C(=O)OC)nn1 ZINC000049784372 KH Annotated Mild CCCCCCC[C@@H](O)C(C)(C)C(=O)NCc1cn(CCCCC#C[C@]2(O)C(C)(C)C(=O)N3[C@@H](C(C)(C)C)OC[C@@]32C(=O)OC)nn1 ZINC000049784373 KH Annotated Mild O=C(Nc1cc(O)ccc1Oc1cc(O)c(O)cc1S(=O)(=O)O)Nc1cc(O)ccc1Oc1cc(O)c(O)cc1S(=O)(=O)O ZINC000049784486 KH Annotated Clean COc1ccc(N2CCN(S(=O)(=O)c3c(OC)cc(OC)c4c(=O)c5cc(OC)c(OC)cc5oc34)CC2)cc1 ZINC000049784570 KH Annotated Clean COc1cc2oc3c(S(=O)(=O)N4CCN(c5cccc(C)c5)CC4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049784571 KH 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 ZINC000049784661 KH 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)O)C(C)C)C(C)C)C(C)C ZINC000049784898 KH Annotated Mild CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)C(=O)C(C)C)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 ZINC000049785650 KH Annotated Anodyne C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O ZINC000049785986 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000049785993 KH Annotated Anodyne CC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](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 ZINC000049786164 KH Annotated Anodyne Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cscn2)CC1 ZINC000049792977 KH Annotated Anodyne O=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2 ZINC000049793242 KH Annotated Anodyne CCCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1 ZINC000049793281 KH Annotated Anodyne CCOC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](OCn2cnc3c(N)ncnc32)O1)Oc1ccccc1 ZINC000049793331 KH Annotated Anodyne COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc(F)cc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049793489 KH Annotated Anodyne COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3F)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049793810 KH Annotated Anodyne COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3cccc(F)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049793820 KH Annotated Anodyne CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1 ZINC000049793892 KH Annotated Anodyne CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)[C@@]2(CO2)[C@H]2C[C@@H]3C[C@H](OC(C)=O)[C@]4(C)O[C@]4([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C)[C@@H]3C ZINC000049794058 KH Annotated Anodyne CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1O)C2 ZINC000049799761 KH 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)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049799829 KH Annotated Mild CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(-c3nnn[nH]3)cn1)C[C@H]2c1ccc(C#N)cc1 ZINC000049802262 KH Annotated Mild CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049802419 KH Annotated Mild CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049802420 KH Annotated Mild O=C1c2cc(I)cc(I)c2-n2nncc2[C@@H]2C[C@@H](OCc3ccccc3)CN12 ZINC000049802730 KH Annotated Anodyne COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000049803362 KH Annotated Anodyne CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2[n+]1[O-] ZINC000049803497 KH Annotated Anodyne Cn1cncc1CNC(=O)c1ccc2c(CN3CCOCC3)c(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1 ZINC000049803731 KH Annotated Anodyne CC(C)(NC(=O)CCc1ccc(OS(=O)(=O)C(F)(F)F)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000049807326 KH Annotated Unstable CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000049807606 KH Annotated Anodyne 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]1OC ZINC000049807726 KH Annotated Anodyne COc1ccc(-c2nnn(CCCCCCCn3nnnc3-c3ccc(OC)c(OC)c3)n2)cc1OC ZINC000049807875 KH Annotated Anodyne CCOC(=O)C1=C(C)N(c2ccccc2OC)C(C)=C(C(=O)OCC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000049808369 KH Annotated Anodyne COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O ZINC000049808493 KH Annotated Anodyne CN(CCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000049808507 KH Annotated Mild CN(CCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000049808508 KH Annotated Mild CC(=O)OC[C@@]12C[C@H]3C(=O)C(C)(C)C[C@H]3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@H](C)[C@H](OCc3ccccc3)[C@@H]1[C@H]2OC(C)=O ZINC000049817500 KH Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2cscn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000049817595 KH Annotated Anodyne COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 ZINC000049817692 KH 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)(O)[C@H]1[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1/C=C/C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000049823078 KH Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(Br)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000049823097 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(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 ZINC000049823190 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(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 ZINC000049823191 KH Annotated Mild C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(=O)c1ccccc1)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000049823242 KH Annotated Mild Cc1ccc(-c2c(C(=O)CF)n(CCCOC(=O)NCCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)c3ncnc(N)c23)cc1 ZINC000049832827 KH Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000049832914 KH Annotated Anodyne in-vitro COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000049832940 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)C[C@@H](C(C)C)[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000049833001 KH 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(C)C)OC(=O)[C@H]1C ZINC000049833023 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833038 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833039 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CNC)C5)ncnc43)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833064 KH 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]2O ZINC000049833081 KH 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]2O ZINC000049833082 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)C(C)(C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833103 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)C[C@@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833117 KH Annotated Anodyne CC(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)c1ccccc1 ZINC000049833119 KH Annotated Anodyne 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)C1CCCCC1)C2(C)C ZINC000049833152 KH 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)C1CCCCC1)C2(C)C ZINC000049833153 KH Annotated Mild C=C(C)[C@@H](O)Cc1c(O)c2c(c3c1O[C@H](C)C3(C)C)O[C@@]13[C@@H](C2=O)[C@H](OC)[C@@]2(OC)C[C@@H]1C(C)(C)O[C@]3(C/C=C(/C)C(=O)O)C2=O ZINC000049833210 KH Annotated Mild C=C(C)[C@H](O)Cc1c(O)c2c(c3c1O[C@H](C)C3(C)C)O[C@@]13[C@@H](C2=O)[C@H](OC)[C@@]2(OC)C[C@@H]1C(C)(C)O[C@]3(C/C=C(/C)C(=O)O)C2=O ZINC000049833211 KH Annotated Mild CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000049833276 KH Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000049833282 KH Annotated Anodyne C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000049833302 KH Annotated Anodyne CC(=O)O[C@H]1[C@H]2C[C@@H](C)[C@H]3[C@](O2)(OC1(C)C)[C@H](O)[C@@]1(C)[C@@H]2CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]25CC[C@]31C ZINC000049833447 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=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 ZINC000049833463 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=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 ZINC000049833464 KH Annotated Anodyne C#CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C1CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C ZINC000049833499 KH Annotated Mild C#CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C1CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C ZINC000049833500 KH 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)(O)[C@H]1[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1/C=C/C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000049833537 KH Annotated Anodyne CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C ZINC000049833559 KH 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](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)OC ZINC000049841067 KH Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@](C)(CC/C=C/C=C/Br)C[C@@H](O)[C@H](C)CC[C@H](O3)[C@@H]2C)[C@H](O)[C@@H]1OC ZINC000049841093 KH Annotated Anodyne O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1C[C@@H]2CC[C@H](C1)N2CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000049841247 KH Annotated Bother C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@@H](CCOC(C)=O)COC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 ZINC000049841266 KH Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@H]4[C@H](C[C@@H]35)O[C@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@H]1OC(C)=O ZINC000049841324 KH 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)NC1CCC1 ZINC000049841427 KH Annotated Anodyne C=C1[C@@H](O)C[C@@]23CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5C[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C2=CC[C@H]3[C@H]1C ZINC000049841455 KH Annotated Mild CO[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 ZINC000049841539 KH Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(Br)cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)n1 ZINC000049841549 KH Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000049841574 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)[C@H](CC)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841580 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)[C@@H](CC)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841581 KH Annotated Anodyne [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000049841654 KH Annotated Reactive [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NC[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 ZINC000049841655 KH Annotated Reactive NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1=O ZINC000049844749 KH Annotated Anodyne O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN[C@H]1C[C@H]1NCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000049844814 KH Annotated Bother O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN[C@H]1C[C@@H]1NCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000049844815 KH Annotated Bother O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN[C@@H]1C[C@H]1NCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000049844816 KH Annotated Bother CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCc1scnc1C ZINC000049850601 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000049850867 KH Annotated Anodyne C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C[C@@]2(OC)OC(=O)Nc3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1=O ZINC000049853546 KH Annotated Mild C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C[C@]2(OC)OC(=O)Nc3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1=O ZINC000049853547 KH 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)CCNC2=O)cc1 ZINC000049853576 KH 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)CCNC2=O)cc1 ZINC000049853577 KH Annotated Reactive COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@](C)(CI)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC ZINC000049867152 KH Annotated Reactive C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCC3CCCC3)nn2)O1 ZINC000049867189 KH Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCC3CCCC3)nn2)O1 ZINC000049867191 KH Annotated Mild Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)CCC(=O)O)c1=O ZINC000049867207 KH Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccccn3)s1)n2CCC(N)=O ZINC000049867295 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cncc(C#N)c3)s1)n2CCC(N)=O ZINC000049867342 KH Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCCCC3)s1)n2CCC(N)=O ZINC000049867369 KH Annotated Anodyne Cn1nnnc1Sc1c[nH]c2cccc(OC/C(O)=N/S(=O)(=O)c3cc(Cl)c(Cl)s3)c12 ZINC000049867419 KH Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cccnc3)s1)n2CCC(N)=O ZINC000049867513 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(C#N)c3)s1)n2CCC(N)=O ZINC000049867517 KH Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)s1)n2CCC(N)=O ZINC000049867573 KH Annotated Anodyne C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC3=CCCCC3)nn2)O1 ZINC000049867697 KH Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC3=CCCCC3)nn2)O1 ZINC000049867701 KH Annotated Mild Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)o1 ZINC000049872040 KH Annotated Anodyne O=S(=O)(Nc1cc(Br)ccc1OCCN1CCOCC1)c1ccc(Br)cc1 ZINC000049872041 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O ZINC000049872317 KH Annotated Anodyne COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1 ZINC000049872370 KH Annotated Anodyne O=C1/C(=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000049872386 KH Annotated Clean CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O ZINC000049872449 KH Annotated Anodyne COC(=O)/C=C(\C)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 ZINC000049872465 KH Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)c(F)c1 ZINC000049877369 KH Annotated Anodyne O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C(Cl)Cl)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 ZINC000049877529 KH Annotated Reactive 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)C(C)C ZINC000049877560 KH Annotated Anodyne C=CCO[C@H]1[C@H](OC(=O)C(C)C)[C@@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000049877563 KH Annotated Anodyne O=C(C(=O)N1CCN(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 ZINC000049877613 KH Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cnccn3)s1)n2CCC(N)=O ZINC000049877674 KH Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C(=O)OC(C)C)CC(=O)N1[C@H]2COC(=O)/C=C/c1ccccc1 ZINC000049877710 KH Annotated Anodyne O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3nccn3)cc(C(F)(F)F)c2)CC1 ZINC000049877718 KH Annotated Anodyne CCCCCCCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000049877841 KH Annotated Mild CCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000049877844 KH Annotated Mild CCCCCCCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000049877848 KH Annotated Mild CCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000049877852 KH Annotated Mild O=S(=O)(O)OCCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br ZINC000049878043 KH Annotated Clean OCc1cc(Br)c(O)c(Oc2c(CO)cc(Br)c(O)c2O)c1Br ZINC000049878118 KH Annotated Clean CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 ZINC000049878515 KH Annotated Anodyne O=C1CC[C@](c2cccc(C(=O)N3CCOCC3)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000049881562 KH Annotated Anodyne O=C1CC[C@@](c2cccc(C(=O)N3CCOCC3)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000049881563 KH 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@H](O)C[C@H](C)[C@@H]4CC=C5[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049881776 KH Annotated Anodyne CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cc(C)n(C)n1 ZINC000049881862 KH Annotated Anodyne N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)CO)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000049881877 KH Annotated Anodyne CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cnc(C)cn1 ZINC000049888684 KH Annotated Anodyne 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](COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C ZINC000049888731 KH 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](COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C ZINC000049888732 KH Annotated Mild C=C1[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]2O[C@@]2(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 ZINC000049888919 KH Annotated Mild CNC(=O)c1cccc(-c2ccc([C@H](CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(C)c(C)cc43)cc2)c1 ZINC000049888956 KH Annotated Anodyne CNC(=O)c1cccc(-c2ccc([C@@H](CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(C)c(C)cc43)cc2)c1 ZINC000049888957 KH Annotated Anodyne CC[C@@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2OC(C)=O ZINC000049889009 KH 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)(O)[C@H]1[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1/C=C/C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C ZINC000049889100 KH 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@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000049889105 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000049889218 KH Annotated Mild COC(=O)C[C@H](O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H]5CO[C@]4(C)O[C@@]32O5)C1)O[C@H](C)C(=O)O ZINC000049889239 KH Annotated Anodyne C=C1C[C@H](OC(=O)[C@@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](OC(=O)[C@@H]1OC(c3ccccc3)=N[C@H]1c1ccccc1)[C@@]21CO1 ZINC000049889268 KH Annotated Mild CC[C@H](C)[C@@H](C(=O)NC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)/C=C/c1ccccc1)C(C)C ZINC000049889270 KH Annotated Anodyne CC(=O)O[C@H]1[C@H]2C[C@@H](C)[C@H]3[C@](O2)(OC1(C)C)[C@H](O)[C@@]1(C)[C@@H]2CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]25CC[C@]31C ZINC000049889285 KH Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)n1 ZINC000049889325 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@H](C(=O)N2CCC[C@H]2NC(=O)CC(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000049889335 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@H](C(=O)N2CCC[C@@H]2NC(=O)CC(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000049889336 KH Annotated Anodyne O=C1C[C@@H]2OCC=C3CN4[C@H]5C[C@@H]3[C@H]2[C@@H]2N1c1ccccc1[C@@]25C[C@@H]4C1=C[C@@H]2[C@@H]3N(C1=O)c1ccccc1[C@@]31CCN3C/C(=C/CO)[C@@H]2C[C@H]31 ZINC000049889426 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)[C@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889490 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2C[C@H](C)N(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889492 KH Annotated Anodyne C=C1C[C@@H](OC(C)=O)[C@]2(C)CC[C@]3(C)[C@H]4[C@H](OC(C)=O)C[C@@]5(COC(C)=O)[C@@H]([C@@H]6O[C@@H]6C(=O)O[C@@H]5C)[C@]4(C)CC[C@@]3(C(=O)OC)[C@]2(O)C1 ZINC000049889564 KH Annotated Mild 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](O)[C@@H]3OC(=O)c1ccccc1 ZINC000049898323 KH Annotated Mild COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@H](C(=O)N2CCC[C@H]2NC(=O)C=C(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000049898329 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@H](C(=O)N2CCC[C@@H]2NC(=O)C=C(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000049898330 KH Annotated Anodyne CC[C@]1(C)C[C@@H](OC(=O)COC2CCN(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 ZINC000049898406 KH Annotated Anodyne CC[C@]1(C)C[C@@H](OC(=O)COC2CCN(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 ZINC000049898407 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@@H](c2ccccc2)[C@@H]3C(=O)N2CCC[C@H]2NC(=O)CC(C)C)OCO5)cc1 ZINC000049898423 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@@H](c2ccccc2)[C@@H]3C(=O)N2CCC[C@@H]2NC(=O)CC(C)C)OCO5)cc1 ZINC000049898424 KH Annotated Anodyne CCNC(=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 ZINC000049898486 KH Annotated Anodyne C=C(C)[C@H]1CC[C@@]23O[C@@H]2[C@@H](C[C@@]2(C)CC(=O)[C@H](CC(=O)C1)O2)OC(=O)[C@@]12CC[C@H](C(=C)C)CC(=O)C[C@H]4O[C@](C)(CC4=O)C[C@@H](OC3=O)[C@@H]1O2 ZINC000049898505 KH Annotated Mild C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2 ZINC000049898637 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)CC5)ncnc43)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898687 KH Annotated Mild CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45[C@H]3C[C@@H]3O[C@]6(C[C@H](C)C(C)(C)O6)[C@](C)(O[C@H]4O)[C@@H]35)[C@@]2(C)C[C@H]1OC(C)=O ZINC000049898726 KH Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C2CC2)C2CCCCC2)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000049898757 KH Annotated Mild COc1cc2c(O[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000049898759 KH 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)NCc1ccccn1 ZINC000049898763 KH Annotated Anodyne Cc1cc(CN[C@]2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)n(C)n1 ZINC000049898862 KH Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(=O)NCC(=O)NCc2ccccc2)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C ZINC000049898881 KH Annotated Anodyne CN(CC(=O)N(C)CC(=O)N1CC[N+](Cc2ccccc2)(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000049899078 KH Annotated Mild CC[C@@H](C)NC(=O)C(=O)[C@@H](CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2 ZINC000049899425 KH Annotated Anodyne CC[C@H](C)NC(=O)C(=O)[C@@H](CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2 ZINC000049899426 KH Annotated Anodyne CC[C@@H](C)NC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2 ZINC000049899427 KH Annotated Anodyne CC[C@H](C)NC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2 ZINC000049899428 KH Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000049899530 KH Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000049899547 KH Annotated Mild in-vitro biogenic COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@H](c4ccccc4)[C@H]2C(=O)N2CCC[C@H]2NC(=O)CC(C)C)[C@@H]3O)OCO5)cc1 ZINC000049899577 KH Annotated Anodyne COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@H](c4ccccc4)[C@H]2C(=O)N2CCC[C@@H]2NC(=O)CC(C)C)[C@@H]3O)OCO5)cc1 ZINC000049899578 KH Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000049902691 KH Annotated Anodyne CC[C@@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2OC(C)=O ZINC000049908052 KH Annotated Anodyne CC[C@@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]1(c1ccc(OC)cc1)[C@H]2OC(C)=O ZINC000049917686 KH Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4[C@H](C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4CCC(=O)[C@]43C)[C@H]12 ZINC000049926604 KH Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H]5CCC(=O)[C@]53C)OC(=O)[C@@H]4C)[C@H]12 ZINC000049926609 KH Annotated Anodyne C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H]5CCC(=O)[C@]53C)OC(=O)[C@@H]4C)[C@@H]21 ZINC000049926610 KH Annotated Anodyne C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C1CCCCC1)C1(C)CCCCC1)C2(C)C ZINC000049932160 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C1CCCCC1)C1(C)CCCCC1)C2(C)C ZINC000049932161 KH Annotated Mild CC(=O)[C@]1(C(=O)Nc2ccccc2)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049932968 KH Annotated Reactive CC(=O)[C@@]1(C(=O)Nc2ccccc2)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049932969 KH Annotated Reactive CC(=O)[C@]1(C(=O)Nc2ccccc2)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049932970 KH Annotated Reactive CC(=O)[C@@]1(C(=O)Nc2ccccc2)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049932971 KH 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@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 ZINC000049933144 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(Br)cc3F)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937578 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(Br)cc3F)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937579 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(Br)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937599 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(Br)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937600 KH Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(Oc2cccnc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000049937628 KH Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049937633 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3Br)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937638 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3Br)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937639 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(I)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937659 KH Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(I)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049937660 KH Annotated Anodyne CC(=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 ZINC000049938004 KH Annotated Anodyne COCCOCn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=O ZINC000049938253 KH 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)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049938505 KH 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)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049938506 KH Annotated Anodyne CCOC(=O)N1C(=O)N(OS(=O)(=O)c2ccc(C)cc2)[C@@]23CCCN2C(=O)c2cc(Br)c(Br)n2[C@H]13 ZINC000049946797 KH Annotated Mild CCOC(=O)N1C(=O)N(OS(=O)(=O)c2ccc(C)cc2)[C@@]23CCCN2C(=O)c2cc(Br)c(Br)n2[C@@H]13 ZINC000049946798 KH Annotated Mild CCOC(=O)N1C(=O)N(OS(=O)(=O)c2ccc(C)cc2)[C@]23CCCN2C(=O)c2cc(Br)c(Br)n2[C@H]13 ZINC000049946799 KH Annotated Mild CCOC(=O)N1C(=O)N(OS(=O)(=O)c2ccc(C)cc2)[C@]23CCCN2C(=O)c2cc(Br)c(Br)n2[C@@H]13 ZINC000049946800 KH Annotated Mild C[C@@]1(CC=C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000049947044 KH Annotated Mild CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3ccc(Cl)cc3C2=O)cc1 ZINC000000755819 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3ccc(Cl)cc3C2=O)cc1 ZINC000000755820 KH Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3ccc(Cl)cc3C2=O)cc1 ZINC000000755821 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000755826 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000755868 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000000755893 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000755898 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000755899 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000755900 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000755901 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000755930 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000755931 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000755932 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000755933 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2 ZINC000000755958 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2 ZINC000000755959 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2 ZINC000000755960 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2 ZINC000000755961 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000755974 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000755975 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000755976 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000755977 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000755979 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000755980 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000755981 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000755982 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000755983 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000756001 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000756002 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000756003 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000756004 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000756005 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000756048 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000756049 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000756050 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000756051 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000000756053 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000758228 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000758229 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000758230 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000758231 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000758232 KH Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC ZINC000000758239 KH Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC ZINC000000758240 KH Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC ZINC000000758241 KH Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC ZINC000000758242 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC ZINC000000758243 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC ZINC000000758244 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC ZINC000000758245 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC ZINC000000758246 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000758287 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000758288 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000758324 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000758325 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000758336 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000758337 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000758338 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000758339 KH Annotated Anodyne COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 ZINC000000758366 KH Annotated Anodyne COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 ZINC000000758367 KH Annotated Anodyne COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 ZINC000000758368 KH Annotated Anodyne COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 ZINC000000758369 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000758370 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000758371 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000758372 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000758373 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000758374 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000758375 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000758376 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000758377 KH Annotated Anodyne COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 ZINC000000758378 KH Annotated Anodyne COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 ZINC000000758379 KH Annotated Anodyne COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 ZINC000000758380 KH Annotated Anodyne COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 ZINC000000758381 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758559 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758560 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758561 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758562 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758605 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758606 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758617 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N3CCOCC3)ccc2O1 ZINC000000758618 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000000758619 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000000758620 KH Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000760240 KH Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000760241 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760591 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760592 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760593 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760594 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760595 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760596 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760597 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760598 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000000760651 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760666 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760667 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760668 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000760669 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760692 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760693 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760694 KH Annotated Anodyne CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000760695 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763037 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763038 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763039 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763040 KH Annotated Anodyne CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000765014 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000000765311 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000765414 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000765415 KH Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1 ZINC000000765416 KH Annotated Anodyne Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1 ZINC000000765417 KH Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000000765424 KH Annotated Anodyne CN(C)C(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000000765425 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765466 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 ZINC000000765467 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000000765468 KH Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)c1 ZINC000000765469 KH Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000000765482 KH Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000000765483 KH Annotated Anodyne C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000000765484 KH Annotated Anodyne C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000000765485 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000765492 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 ZINC000000765493 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000765538 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000765539 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000765568 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000765569 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000765570 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000765571 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000000767022 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1OC ZINC000000767107 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000000767133 KH Annotated Bother COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000767340 KH Annotated Bother COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000767342 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000767344 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000767346 KH Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000767348 KH Annotated Bother COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000767350 KH Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000767711 KH Annotated Bother COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000767713 KH Annotated Bother O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F ZINC000000768007 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000000768009 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2 ZINC000000768083 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2 ZINC000000768084 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2 ZINC000000768085 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2 ZINC000000768086 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768095 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768096 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768097 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768098 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768128 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768129 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768130 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768131 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768132 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768133 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768134 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768135 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768136 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768137 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768138 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768139 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768196 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768197 KH Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C ZINC000000768255 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 ZINC000000768365 KH Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000000768629 KH Annotated Bother O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000768710 KH Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000000768717 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000000768727 KH Annotated Anodyne O=C(NC[C@@H](O)c1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000769145 KH Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000000769179 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000000769197 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 ZINC000000769495 KH Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 ZINC000000769497 KH Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000000769611 KH Annotated Anodyne COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000000769705 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000769794 KH Annotated Bother COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC ZINC000000769796 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000769798 KH Annotated Bother COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000000769800 KH Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000769802 KH Annotated Bother COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 ZINC000000769804 KH Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000000769830 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC ZINC000000769832 KH Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO ZINC000000769838 KH Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO ZINC000000769840 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000000770062 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000000770073 KH Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC ZINC000000770075 KH Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC ZINC000000770085 KH Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCc2ccccc2F)cc1 ZINC000000770131 KH Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCc2ccccc2F)cc1 ZINC000000770133 KH Annotated Bother COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000770139 KH Annotated Bother COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000770141 KH Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000770144 KH Annotated Bother COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000000770146 KH Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000000770153 KH Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC ZINC000000770155 KH Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000770169 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770397 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770399 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@@H](O)CC ZINC000000770428 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000770599 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)c2ccccc2F)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000770600 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000770606 KH Annotated Anodyne CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 ZINC000000770607 KH Annotated Anodyne CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 ZINC000000770608 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000000770809 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CCOCC1 ZINC000000770826 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CCOCC1 ZINC000000770828 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000771156 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000771157 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000771158 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000771159 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000771160 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000771161 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000771162 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000771163 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000771268 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000771269 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000771270 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000771271 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1OC ZINC000000771272 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1OC ZINC000000771273 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000771280 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000771281 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000771282 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000771283 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000000771569 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccccc1N ZINC000000771629 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccccc1N ZINC000000771631 KH Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000000771641 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000000771658 KH Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000000771933 KH Annotated Bother O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F ZINC000000771978 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F ZINC000000771980 KH Annotated Anodyne O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000772185 KH Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000000772202 KH Annotated Anodyne O=C(NC[C@@H](O)c1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000772617 KH Annotated Bother COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 ZINC000000773059 KH Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000000773174 KH Annotated Anodyne COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000000774079 KH Annotated Bother COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000000774080 KH Annotated Bother CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776017 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776018 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776019 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776020 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776021 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776022 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776023 KH Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776024 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000000776025 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000000776026 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000000776027 KH Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000000776028 KH Annotated Anodyne COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC ZINC000000776029 KH Annotated Anodyne COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC ZINC000000776030 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000776031 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000776032 KH Annotated Anodyne COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 ZINC000000776503 KH Annotated Anodyne COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 ZINC000000776504 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776667 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776668 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776669 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776670 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776671 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000776672 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776673 KH Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000776674 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000776693 KH Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000776694 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777032 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777033 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777034 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777035 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000777054 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000777308 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1CSCc1ccccc1 ZINC000000777309 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1CSCc1ccccc1 ZINC000000777310 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1CSCc1ccccc1 ZINC000000777311 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000777340 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000777341 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000777342 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@@H]1CSCc1ccccc1 ZINC000000777343 KH Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CSCc2ccccc2)cc1 ZINC000000777356 KH Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CSCc2ccccc2)cc1 ZINC000000777357 KH Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CSCc2ccccc2)cc1 ZINC000000777358 KH Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@@H]1CSCc1ccccc1 ZINC000000777362 KH Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777443 KH Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777444 KH Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777445 KH Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000000777446 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000777702 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000777703 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000777714 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000777715 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000777716 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000777717 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000000777718 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000000777719 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000000777720 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000000777721 KH Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000777774 KH Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000777775 KH Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000777776 KH Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000777777 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000777778 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000777779 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000777780 KH Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000777781 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000777782 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000777783 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000777784 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000777785 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000777834 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000777835 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000000784889 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000000784945 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000000784947 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000000784949 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cccnc3SC)C2)c1 ZINC000000784952 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000000785219 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000000785348 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3c(Cl)cccc3Cl)N(C(=O)c3cnccn3)C2)c1 ZINC000000785358 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3c(Cl)cccc3Cl)N(C(=O)c3cnccn3)C2)c1 ZINC000000785359 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3c(Cl)cccc3Cl)N(C(=O)c3cnccn3)C2)c1 ZINC000000785362 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3c(Cl)cccc3Cl)N(C(=O)c3cnccn3)C2)c1 ZINC000000785364 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785720 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000000785738 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000000785741 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000000785743 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000000785745 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000000785936 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000786018 KH Annotated Anodyne O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000786192 KH Annotated Anodyne O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000786194 KH Annotated Anodyne O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000786196 KH Annotated Anodyne O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000786198 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000000786247 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000000786574 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000000786684 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786858 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786860 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786862 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786864 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786955 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000786957 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000786959 KH Annotated Anodyne O=C1Nc2cc3ccccc3cc2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1 ZINC000000786961 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000786964 KH Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787031 KH Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787032 KH Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787034 KH Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787037 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000000787038 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000000787059 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2C)cc1 ZINC000000787093 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787098 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787099 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787100 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787101 KH Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000787122 KH Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000787124 KH Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000787126 KH Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000787128 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000787130 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000787132 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787134 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787136 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787138 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787140 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787142 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787144 KH Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cccc(Cl)c3C2=O)cc1 ZINC000000787216 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cccc(Cl)c3C2=O)cc1 ZINC000000787219 KH Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cccc(Cl)c3C2=O)cc1 ZINC000000787221 KH Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3cccc(Cl)c3C2=O)cc1 ZINC000000787223 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787227 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1 ZINC000000787229 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787231 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1 ZINC000000787233 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccccc1 ZINC000000787235 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787267 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000787269 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1 ZINC000000787271 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787272 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787274 KH Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000000787308 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787363 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787365 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787368 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787370 KH Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000787402 KH Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000787404 KH Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000787406 KH Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000787408 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000787410 KH Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000787412 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787414 KH Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787415 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787416 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787417 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787418 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787420 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787524 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787527 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787529 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787599 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787602 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787603 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787605 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)c1 ZINC000000787733 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)c1 ZINC000000787735 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)c1 ZINC000000787738 KH Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)c1 ZINC000000787739 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 ZINC000000787766 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787770 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787772 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787774 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787775 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787788 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787790 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787792 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787794 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787796 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787798 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787800 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000787802 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000000787803 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000000787805 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000000787807 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000000787809 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787828 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787829 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787830 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787831 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787833 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787835 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787837 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000787839 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000000787841 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000000787843 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000000787845 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000000787847 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787881 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787882 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787883 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787884 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787885 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787886 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787887 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000787888 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3F)ccc1O2 ZINC000000787889 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3F)ccc1O2 ZINC000000787890 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3F)ccc1O2 ZINC000000787891 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3F)ccc1O2 ZINC000000787892 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](NC[C@H]2CCCO2)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787915 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H](NC[C@H]2CCCO2)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787918 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](NC[C@@H]2CCCO2)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787920 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H](NC[C@@H]2CCCO2)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787922 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](N(C[C@H]2CCCO2)C(C)=O)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787924 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@H]2CCCO2)C(C)=O)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787925 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](N(C[C@@H]2CCCO2)C(C)=O)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787926 KH Annotated Anodyne COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H](N(C[C@@H]2CCCO2)C(C)=O)CC2(CCN(C(C)=O)CC2)O3)cc1OC ZINC000000787927 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787956 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 ZINC000000787958 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000788015 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000788016 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000788017 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000000788018 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000000788020 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000000788021 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000788049 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000788050 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000000788052 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000000788054 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000788064 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 ZINC000000788065 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3F)ccc1O2 ZINC000000788067 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3F)ccc1O2 ZINC000000788069 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000788080 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000788082 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000788083 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000788085 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788125 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788127 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788128 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788129 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788131 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788133 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788134 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788135 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000788139 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000788140 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000788141 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000788144 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000788145 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000788147 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000000788148 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000000788150 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000000788152 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000000788154 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000788156 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000788158 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000788159 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000788161 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000788163 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000788164 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000788166 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000788167 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000000788169 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000000788171 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000000788172 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000000788174 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000788209 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000788210 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000788211 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000788212 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000788213 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000788214 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000788215 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000788216 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000788217 KH Annotated Anodyne CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000788218 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000788278 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000788598 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000788600 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000788601 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2SC)c1OC ZINC000000788603 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000000788654 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000000788789 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789161 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789173 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789175 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789177 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789180 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789183 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789186 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789188 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789191 KH Annotated Anodyne CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789193 KH Annotated Anodyne CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789195 KH Annotated Anodyne CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789197 KH Annotated Anodyne CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789199 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=S)NC)CC1(CCCCC1)O2 ZINC000000789304 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=S)NC)CC1(CCCCC1)O2 ZINC000000789306 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=S)NC)CC1(CCCCC1)O2 ZINC000000789308 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=S)NC)CC1(CCCCC1)O2 ZINC000000789309 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000789337 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000789339 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000789341 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000789343 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000789349 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000789351 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000789352 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000789355 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000789358 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000789360 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000789361 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000789363 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000789365 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000789366 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000789367 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000789369 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000789450 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000789452 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000789453 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000789455 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000789457 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000789459 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000789460 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000789461 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000789463 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000789465 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000789467 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000789468 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789531 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789533 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789535 KH Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000789538 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 ZINC000000790378 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790723 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790725 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790727 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 ZINC000000790730 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000000790820 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000000790951 KH Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1 ZINC000000791595 KH Annotated Anodyne COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1 ZINC000000791597 KH Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1 ZINC000000791598 KH Annotated Anodyne COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1 ZINC000000791599 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000000791622 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000000791826 KH Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000000791827 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000000791828 KH Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c1OC ZINC000000791829 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c(OC)c1 ZINC000000791834 KH Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c(OC)c1 ZINC000000791835 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c(OC)c1 ZINC000000791836 KH Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)c(OC)c1 ZINC000000791837 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000000791843 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 ZINC000000791848 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 ZINC000000792323 KH Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCCC2)cc1 ZINC000000933745 KH Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCCC2)cc1 ZINC000000933746 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)/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 ZINC000005208940 KH Annotated Anodyne COc1cc2cc(c1Cl)NC(=O)/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 ZINC000005208941 KH Annotated Anodyne CCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1 ZINC000504786914 KH Annotated Mild CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)n(O)c4cc(Cl)ccc4[n+]3=O)ccc21 ZINC000514290511 KH Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)n(O)c4cc(Cl)ccc4[n+]3=O)ccc21 ZINC000514290512 KH Annotated Anodyne C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](C[C@H]3C(=O)O[C@H]4/C=C(/C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@@H]43)CC/C(C)=C/[C@@H](O)[C@H]12 ZINC000523041868 KH Annotated Mild CC1=Nc2c(s/c(=N\N)n2-c2ccccc2)C(=O)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C(=O)N12 ZINC000053119640 KH Annotated Anodyne CC1=Nc2c(s/c(=N\N)n2-c2ccccc2)C(=O)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C(=O)N12 ZINC000053119641 KH Annotated Anodyne CC1=Nc2c(s/c(=N\N)n2-c2ccccc2)C(=O)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C(=O)N12 ZINC000053119643 KH Annotated Anodyne CC1=Nc2c(s/c(=N\N)n2-c2ccccc2)C(=O)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C(=O)N12 ZINC000053119645 KH Annotated Anodyne CC(C)=CC[C@H]1CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O ZINC000053119672 KH Annotated Anodyne C[C@@]1(Cc2ccc(F)cc2)CN(C2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O ZINC000053122838 KH Annotated Anodyne CCC(CC)[C@@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000053166804 KH Annotated Anodyne C[C@@]1(Cc2ccc(F)cc2)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O ZINC000053166822 KH Annotated Anodyne Cc1ccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3C4CCC(CC4)[C@@H]32)cc1F ZINC000053204586 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1 ZINC000053214548 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2 ZINC000053224440 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cc(F)ccc3F)C1=O)N2 ZINC000053224454 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccc(C(F)(F)F)c3)C1=O)N2 ZINC000053227573 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cc(Cl)ccc3F)C1=O)N2 ZINC000053227581 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3cc(Cl)ccc3F)C1=O)N2 ZINC000053227584 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3cccc(C(F)(F)F)c3)C1=O)N2 ZINC000053227585 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3ccc(C(F)(F)F)cc3)C1=O)N2 ZINC000053227586 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2 ZINC000053227590 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2 ZINC000053227593 KH Annotated Anodyne Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3C4CCC(CC4)[C@@H]32)ccc1F ZINC000053239289 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3ccc(F)cc3Cl)C1=O)N2 ZINC000053239350 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3Cl)C1=O)N2 ZINC000053246423 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3Cl)C1=O)N2 ZINC000053271290 KH Annotated Anodyne COc1cccc(-c2cc(-c3cn([C@@H]4Cc5ccc(O[C@@H]6OC(C)(C)[C@H](OC)[C@@H](O)[C@H]6O)c(C)c5OC4=O)nn3)ccc2OC)c1 ZINC000053276425 KH Annotated Anodyne COc1cccc(-c2cc(-c3cn([C@H]4Cc5ccc(O[C@@H]6OC(C)(C)[C@H](OC)[C@@H](O)[C@H]6O)c(C)c5OC4=O)nn3)ccc2OC)c1 ZINC000053276426 KH Annotated Anodyne CNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000053276436 KH Annotated Anodyne Nn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000053294582 KH Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NO)ccc43)cc2c1 ZINC000053297006 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NO)ccc43)cc2c1 ZINC000053297009 KH Annotated Reactive CNS(=O)(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@H]3CCl ZINC000053298835 KH Annotated Reactive CNS(=O)(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@@H]3CCl ZINC000053298837 KH Annotated Reactive C[C@H](c1ccccc1)[C@@H](C[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)C[C@@H]1C(=O)NC(C)(C)C)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000053683247 KH Annotated Anodyne in-vivo CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@@H]([C@@H](C)/C=C/[C@H]1OC)[C@H](C)[C@@H](O)[C@@H]2OC ZINC000053684042 KH Annotated Anodyne in-vivo CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(C(F)(F)F)cc3)C1=O)N2 ZINC000053685050 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000053685052 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000053685053 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCCCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000053685080 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/N(O)N2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000535384524 KH Annotated Mild CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000005537396 KH Annotated Mild Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 ZINC000005538240 KH Annotated Reactive N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(NNc4ccc(C(=O)O)cc4)c4ccccc4nc23)cc1 ZINC000005538258 KH Annotated Clean N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1 ZINC000005538375 KH Annotated Reactive Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 ZINC000005546126 KH Annotated Bother Cc1cc(S(=O)(=O)N/C(=C(\C#N)C(=O)c2ccccc2)[n+]2ccc(N(C)C)cc2)c(S)cc1Cl ZINC000005579725 KH Annotated Reactive CCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)=C(NS(=O)(=O)c1cc(C)c(Cl)cc1S)[n+]1ccc(N(C)C)cc1 ZINC000005579728 KH Annotated Mild CC(=O)O[C@@H]1CO[C@H](N2c3ccccc3[C@H]3CCc4c([nH]c5ccccc45)[C@H]32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005581746 KH Annotated Anodyne CC(=O)O/C(=C(/C#N)C(=O)O)[C@@H]1[C@H](C(=O)O)[C@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000005581862 KH Annotated Reactive CC(=O)O/C(=C(/C#N)C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000005581867 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](COS(C)(=O)=O)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC ZINC000005582317 KH Annotated Mild COC(=O)c1cc2c3c(cc(NCCN)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl ZINC000005582721 KH Annotated Reactive C[N+](C)(C)CC(=O)N/N=C(/Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000005723944 KH Annotated Reactive O=C(C[n+]1ccccc1)N/N=C(\Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000005724063 KH Annotated Reactive CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F ZINC000005729400 KH Annotated Anodyne Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NNCCO)cccc34)cc2)n1 ZINC000005729439 KH Annotated Reactive CC(=O)O[C@@H]1CO[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005732279 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005732296 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005732297 KH Annotated Anodyne Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCOCCO3 ZINC000005741476 KH Annotated Bother Nc1cc2c(nnn2[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)[nH]1 ZINC000005801145 KH Annotated Anodyne Nc1cc2c(nnn2[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)[nH]1 ZINC000005801149 KH Annotated Anodyne Nc1cc2c(nnn2[C@@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)[nH]1 ZINC000005801150 KH Annotated Anodyne CN(CCNC(=O)c1n[nH]c2c1ccc1ccccc12)CCNC(=O)c1n[nH]c2c1ccc1ccccc12 ZINC000005801203 KH Annotated Anodyne N#Cc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)oc1N ZINC000005809061 KH Annotated Anodyne N#Cc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)oc1N ZINC000005809070 KH Annotated Mild N#Cc1nc([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)oc1N ZINC000005809073 KH Annotated Mild COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1COC(C)=O ZINC000005811033 KH Annotated Anodyne COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1COC(C)=O ZINC000005811035 KH Annotated Anodyne COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1COC(C)=O ZINC000005811037 KH Annotated Anodyne COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1COC(C)=O ZINC000005811038 KH Annotated Anodyne Cc1ccc([N+](=O)[O-])c2c(NCCNC(=O)c3cc(C(=O)NCCNc4ccnc5c(C)ccc([N+](=O)[O-])c45)n(C)n3)ccnc12 ZINC000005811712 KH Annotated Bother CC(=O)O[C@]12[C@H]3O[C@@]4(C(C)C)C[C@H]5[C@]36C[C@](O)(C[C@@]5(C)[C@H](c3ccoc3)O4)O[C@@H]1C(C)(C)C=C(C)[C@@]2(O)O6 ZINC000005822906 KH Annotated Anodyne COc1cc(C[C@H]2C(=O)OC[C@H]2[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC ZINC000005833192 KH Annotated Anodyne COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC ZINC000005833196 KH Annotated Anodyne COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1[C@@]1(C)OCCS1)OCO2)C(=O)OC ZINC000005833331 KH Annotated Anodyne C[C@@H](CCO)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 ZINC000005835610 KH Annotated Anodyne C[C@@H](CCO)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 ZINC000005835614 KH Annotated Anodyne CC(=O)Nc1ccc(C(=O)NN2C(=O)[C@@H](Cl)[C@H]2c2cc(Br)cc(Br)c2O)cc1 ZINC000005841511 KH Annotated Reactive CC(=O)Nc1ccc(C(=O)NN2C(=O)[C@@H](Cl)[C@@H]2c2cc(Br)cc(Br)c2O)cc1 ZINC000005841516 KH Annotated Reactive COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C(=O)CCC(=O)NCCCN(C)C ZINC000005842667 KH Annotated Bother CC1(C)O[C@H]2[C@H]3OC(C(Cl)(Cl)Cl)=N[C@H]3[C@@H](I)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2O1 ZINC000005846530 KH Annotated Reactive CC1(C)O[C@H]2[C@H]3OC(C(Cl)(Cl)Cl)=N[C@H]3[C@H](I)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2O1 ZINC000005846536 KH Annotated Reactive CO[C@](C(=O)OC[C@H]1[C@@H](COC(C)=O)[C@@H]2O[C@H]1c1cc3c(cc12)OCO3)(c1ccccc1)C(F)(F)F ZINC000005850837 KH Annotated Anodyne CCCC(=O)OC[n+]1cccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)c1 ZINC000005852728 KH Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc[n+](COC(=O)C(C)C)c2)n2c1CCC2 ZINC000005852746 KH Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc[n+](COC(=O)C3CC3)c2)n2c1CCC2 ZINC000005852767 KH Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)C3CC3)cc2)n2c1CCC2 ZINC000005852781 KH Annotated Anodyne CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)C(C)C)cc2)n2c1CCC2 ZINC000005852786 KH Annotated Anodyne CCCC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 ZINC000005852822 KH Annotated Anodyne NC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)cc1 ZINC000005889209 KH Annotated Reactive COc1ccc(/C(=N\NC(=O)NN)[C@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 ZINC000005891477 KH Annotated Reactive COc1ccc(/C(=N\NC(=O)NN)[C@@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 ZINC000005891481 KH Annotated Reactive COc1ccc(/C(=N\NC(=O)NN)[C@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 ZINC000005891486 KH Annotated Reactive COc1ccc(/C(=N\NC(=O)NN)[C@@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 ZINC000005891491 KH Annotated Reactive CCOC(=O)N1CC=C2[C@H](C1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@@H](C#N)C(=N)C2(C#N)C#N ZINC000005919715 KH Annotated Mild Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@@]3(CC2)C(=O)N(I)c2ccccc23)cc1 ZINC000005922432 KH Annotated Mild Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@]3(CC2)C(=O)N(I)c2ccccc23)cc1 ZINC000005922434 KH Annotated Mild Cc1cccc2c(N)c3cccc(C(=O)NCC[N+]4(Cc5ccc([N+](=O)[O-])cc5)CCOCC4)c3nc12 ZINC000005922760 KH Annotated Clean COc1cc2cc(C(=O)N3C[C@@H](COS(C)(=O)=O)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC ZINC000005923015 KH Annotated Mild COc1ccc([C@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@H]2[C@H](CO)C2(CC3)OCC(C)(C)CO2)cc1OC ZINC000005923732 KH Annotated Anodyne CC[C@]1(Cc2ccc(OC)c(OC)c2)[C@@H]2C[C@H](C(=O)OC)ON2O[C@H](OCc2ccccc2)[C@@H]1OC(C)=O ZINC000005923782 KH Annotated Anodyne CC[C@@]1(Cc2ccc(OC)c(OC)c2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)ON2O[C@@H](C(=O)OC)C[C@@H]21 ZINC000005923785 KH Annotated Anodyne CC[C@]1(Cc2ccc(OC)c(OC)c2)[C@@H]2C[C@@H](C(=O)OC)ON2O[C@H](OCc2ccccc2)[C@@H]1OC(C)=O ZINC000005923787 KH Annotated Anodyne CC[C@@]1(Cc2ccc(OC)c(OC)c2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)ON2O[C@H](C(=O)OC)C[C@@H]21 ZINC000005923792 KH Annotated Anodyne CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@@H]1c2c(Br)sc(Br)c2C(=O)[C@@H]1O ZINC000005940344 KH Annotated Anodyne CC(C)[C@@H](NC(=O)Oc1ccccc1)C(=O)N[C@@H]1c2c(Br)sc(Br)c2C(=O)[C@@H]1O ZINC000005940346 KH Annotated Anodyne CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@H]1c2c(Br)sc(Br)c2C(=O)[C@@H]1O ZINC000005940347 KH Annotated Anodyne CC(C)[C@@H](NC(=O)Oc1ccccc1)C(=O)N[C@H]1c2c(Br)sc(Br)c2C(=O)[C@@H]1O ZINC000005940348 KH Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](C(=O)c2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C ZINC000056871314 KH Annotated Anodyne in-vitro CCCC[C@@H]1C(=O)N([C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N/C=C\c3ccc(cc3)O[C@@H]2c2ccccc2)CN1C ZINC000056871316 KH Annotated Anodyne in-vitro CCCC[C@H]1C(=O)N([C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N/C=C\c3ccc(cc3)O[C@@H]2c2ccccc2)CN1C ZINC000056871317 KH Annotated Anodyne in-vitro CC(/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 ZINC000056874154 KH Annotated Mild in-vitro CC(/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 ZINC000056874155 KH Annotated Mild in-vitro CC(/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 ZINC000056874156 KH Annotated Mild in-vitro CC(/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 ZINC000056874158 KH Annotated Mild in-vitro COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000056874733 KH Annotated Anodyne in-vitro biogenic COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@H]3C(=O)OC[C@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O ZINC000056874802 KH Annotated Anodyne in-vitro COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@H]3C(=O)OC[C@@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O ZINC000056874803 KH Annotated Anodyne in-vitro COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@@H]3C(=O)OC[C@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O ZINC000056874805 KH Annotated Anodyne in-vitro COc1cc([C@@H](O)[C@H](CO)c2cc(C[C@@H]3C(=O)OC[C@@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O ZINC000056874807 KH Annotated Anodyne in-vitro CCC(=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 ZINC000056897699 KH Annotated Mild in-man CCC(=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 ZINC000056897700 KH Annotated Mild in-man CCC(=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 ZINC000056897702 KH Annotated Mild in-man 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 ZINC000058482449 KH 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)OC)C(C)C)[C@H](C)OO ZINC000058486971 KH Annotated Anodyne COc1ccc2ncc(F)c(CCN3C[C@H]4CCC[C@@]4(CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000058487815 KH Annotated Anodyne CCc1cc(C)nc(O)c1CN1CCc2c(Cl)cc(OC3CCN(C(=O)[C@@H](C)O)CC3)c(Cl)c2C1=O ZINC000584904732 KH Annotated Anodyne COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC ZINC000584904770 KH Annotated Anodyne CN1CCCN[C@@H](Cc2ccc(S(C)(=O)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O ZINC000584905363 KH Annotated Anodyne CNC(=O)CN1CCN(C(=O)CC2CCC(NC(=O)Cc3sc4ccccc4c3C)CC2)[C@@H](Cc2ccccc2)C1=O ZINC000584905543 KH Annotated Anodyne CNc1nccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 ZINC000584905549 KH Annotated Anodyne Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C/CCO2 ZINC000584905565 KH Annotated Anodyne COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 ZINC000584905599 KH Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000058500014 KH Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=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 ZINC000058501975 KH Annotated Mild O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cn3)C[C@H]2C1)c1cccc(F)c1)[C@H]1CCOC1 ZINC000058502268 KH Annotated Anodyne COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H]2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1 ZINC000058507312 KH Annotated Anodyne CN1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@H]1c1ccccc1 ZINC000058509571 KH Annotated Anodyne CNC(=O)[C@H](Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(O)nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1 ZINC000058534616 KH Annotated Anodyne C[C@]12C[C@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Br)[C@H]2C4 ZINC000058538481 KH Annotated Reactive C[C@H]1COc2c(N3CCc4ccccc4[C@H]3C(=O)NC(C)(C)C)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000058538553 KH Annotated Anodyne COC(=O)N[C@H](C(=O)N[C@H](CO)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 ZINC000058548340 KH Annotated Anodyne CN(C)CCNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@@H]3CCl ZINC000058548787 KH Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)[C@@H]1OC(C)=O ZINC000058549356 KH Annotated Anodyne Cc1cc(CN[C@@]2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)n(C)n1 ZINC000058557670 KH Annotated Mild CCOC(=O)N[C@@H](c1ccsc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000058561909 KH Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(/C(O)=N/S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3cccnc3)nc2c1C ZINC000058563671 KH Annotated Mild CC(C)CN(NC(=O)c1cncc(-c2cccc(CN3CCN(C)CC3)c2)c1)c1nc(C#N)ncc1Br ZINC000058574988 KH Annotated Reactive COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(/C(O)=N/S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3ccncc3)nc2c1C ZINC000058575012 KH Annotated Mild O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)N2CCCC2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058575819 KH Annotated Anodyne CC(C)N(C)C(=O)N(C)c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12 ZINC000058576211 KH Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=C[C@H]([C@H]2CNC(=O)c3ccccc32)C1=O)O[C@H]1CCOC1 ZINC000058577037 KH Annotated Anodyne COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058581315 KH Annotated Anodyne CC(C)N1CCN(c2cc(N3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)C1=O ZINC000058581470 KH Annotated Anodyne CC(C)N(C)C(=O)Nc1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12 ZINC000058581472 KH Annotated Anodyne O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)s2)nc2c(Br)cc(N3CCOCC3)cn12 ZINC000058581907 KH Annotated Anodyne O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3c(c1)OCC3)C2)C(=O)O)c1cccs1 ZINC000058582215 KH Annotated Anodyne CCOC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058582220 KH Annotated Anodyne CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cn4ccccc4n3)c2)o1)C1CCCCC1 ZINC000058582396 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NCCc2ccccc2)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058582744 KH Annotated Mild CNC(=O)[C@H](Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(O)nc(-n2cnc3cc(C(=O)N4CCCc5ccccc54)ccc32)n1 ZINC000058583450 KH Annotated Anodyne O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(OS(=O)(=O)O)c(O)c3)C(=O)N2CCc2ccc(O)cc2)c2cc(O)c(O)cc21 ZINC000058583527 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058583618 KH Annotated Mild O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CCF)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058583956 KH Annotated Anodyne CCOC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000058589827 KH Annotated Reactive COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H](OC)N(C(=O)OC(C)C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000058590609 KH Annotated Anodyne C[C@@H](NC1CC1)c1cc(N2CCN(C)C2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c(O)c(=O)n2c1 ZINC000058590617 KH Annotated Anodyne O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCc1cccs1 ZINC000058590888 KH Annotated Anodyne C[C@H]1CN(C)CCN1c1cc(N2CCCOC2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c(O)c(=O)n2c1 ZINC000058590990 KH Annotated Anodyne CC(C)N1CCN(c2cc(N3CCN(C)C3=O)c3nc(-c4ncc(Cc5ccc(F)cc5)s4)c(O)c(=O)n3c2)CC1 ZINC000058591227 KH Annotated Anodyne O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(O)c3)C(=O)N2CCc2ccc(OS(=O)(=O)O)cc2)c2cc(O)c(O)cc21 ZINC000058591288 KH Annotated Mild O=C(Nc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058591340 KH Annotated Anodyne CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(Cl)cc2)c(F)c1 ZINC000058591376 KH Annotated Anodyne O=C(NCCOCCOCCNc1nc(NCCc2ccc(O)c(O)c2)nc(Nc2ccccc2)n1)c1ccccc1 ZINC000058592262 KH Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccc(OC)cc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058592645 KH Annotated Mild COc1ccccc1Cc1cc(-c2ccc(C)cc2)nnc1N/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O ZINC000058593834 KH Annotated Anodyne Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O ZINC000058597058 KH Annotated Anodyne CCO/N=C1/C(=O)N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccccc21 ZINC000058598806 KH Annotated Mild COC1(O[C@@H]2/C=C(\C)CC[C@]3(CC(=O)N[C@H](C)c4nc(cs4)/C=C\C=C\C2=O)[S@](=O)SC(=O)[C@]3(C)O)CCOCC1 ZINC000058598859 KH Annotated Reactive O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3csc(Cl)c3)CS[C@H]12 ZINC000058599081 KH Annotated Anodyne CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](CCl)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000058601940 KH Annotated Reactive CCO/N=C1/C(=O)N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccc(F)cc21 ZINC000058602553 KH Annotated Mild C=C[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 ZINC000058603892 KH Annotated Mild Cc1cccc(O[P@@](=O)(N[C@@H](C(=O)OC(C)(C)C)C(C)C)OC[C@H]2OC(C)(C)O[C@H]2C(=O)NO)c1C ZINC000058609405 KH Annotated Bother COC(=O)CCSSCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1 ZINC000058618077 KH Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2cccc(C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000058623224 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@@H](C(=O)O)c1ccccc1 ZINC000058633216 KH Annotated Anodyne O=C(Nc1ccc(C[P@@](=O)(O)O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](CO)N[C@@H](O)C(Cl)Cl)cc1)C(F)(F)F ZINC000058638626 KH Annotated Reactive CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000058640348 KH Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[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 ZINC000058650563 KH Annotated Mild C=CCN(C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000058655430 KH Annotated Mild CC(C)CN(NC(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)nc1)c1nc(C#N)ncc1Br ZINC000058660412 KH Annotated Reactive CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(Cl)n3)c2)o1)C1CCCCC1 ZINC000058661007 KH Annotated Anodyne CC1(C)CC2(CC(C)(C)N1O)OCC(CO[P@@](=O)(O)OP(=O)(O)O)(Nc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-])CO2 ZINC000058661218 KH Annotated Mild COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccccc1Cl)N(C)[C@H]2c1ccccc1Cl ZINC000058662337 KH 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@](C)(O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C1(C)C ZINC000058666241 KH Annotated Anodyne Nc1nc(O)c2nc(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)[nH]c2n1 ZINC000586880201 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccccc4/C=C/C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586880752 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccccc4/C=C\C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586880755 KH Annotated Anodyne O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5c(O)nc(O)nc5[nH]4)c3)cc2)c1 ZINC000586881831 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@H]5C=CC[C@@H](C4)C5=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586887517 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4C[C@H]5C=CC[C@@H](C4)C5=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586887526 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@@H](C)O)[nH]c3cc21 ZINC000586890445 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@H](C)O)[nH]c3cc21 ZINC000586890446 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCO)[nH]c3cc21 ZINC000586894446 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCc4cccc(O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586896305 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(c5ccccc5O)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586897010 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C45CCC(CO)(CC4)CC5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586897632 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(c5ccc(O)cc5)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586899524 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@H](O)c5ccccc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586902418 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4C[C@H](O)c5ccccc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586902428 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4C[C@@H](O)c5ccccc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586902430 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@@H](O)c5ccccc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586902434 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C4\OC(=O)c5ccccc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586906381 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C4/OC(=O)c5ccccc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586906391 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4CCc5occc5C4=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586906937 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H]4CCc5occc5C4=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586906940 KH Annotated Anodyne CN(C)CCOc1ccc2nc([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 ZINC000586907426 KH Annotated Anodyne CN(C)CCOc1ccc2nc([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 ZINC000586907432 KH Annotated Anodyne CN(C)CCOc1ccc2nc([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 ZINC000586907433 KH Annotated Anodyne CN(C)CCOc1ccc2nc([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 ZINC000586907436 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc([C@H](N)N=O)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586907596 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc([C@H](N)N=O)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586907599 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc([C@@H](N)N=O)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586907603 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc([C@@H](N)N=O)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586907606 KH Annotated Anodyne CC1=C(c2ccc3nc([C@H]4O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CCC(=O)[C@@]8(C)CC[C@H]76)C5)[C@H](O)[C@H](O)[C@@H]4O)[nH]c3c2)NNC(=O)C1 ZINC000586908282 KH Annotated Anodyne CC1=C(c2ccc3nc([C@H]4O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CCC(=O)[C@@]8(C)CC[C@H]76)C5)[C@H](O)[C@@H](O)[C@H]4O)[nH]c3c2)NNC(=O)C1 ZINC000586908295 KH Annotated Anodyne CC1=C(c2ccc3nc([C@H]4O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CCC(=O)[C@@]8(C)CC[C@H]76)C5)[C@H](O)[C@H](O)[C@H]4O)[nH]c3c2)NNC(=O)C1 ZINC000586908297 KH Annotated Anodyne CC1=C(c2ccc3nc([C@H]4O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CCC(=O)[C@@]8(C)CC[C@H]76)C5)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c3c2)NNC(=O)C1 ZINC000586908299 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CN8CCOCC8)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908333 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CN8CCOCC8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908336 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CN8CCOCC8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908337 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CN8CCOCC8)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908338 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CC4OCCO4)[nH]c3cc21 ZINC000586908862 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@H]4COCCO4)[nH]c3cc21 ZINC000586910199 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@@H]4COCCO4)[nH]c3cc21 ZINC000586910204 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4(O)CCOCC4)[nH]c3cc21 ZINC000586912125 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(C4=Cc5cccc(O)c5OC4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000586912402 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586913369 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2c1 ZINC000586913370 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2c1 ZINC000586913372 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2c1 ZINC000586913374 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(c5ccc(O)cc5)CCOCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586914167 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4COc5ccccc5O4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586917525 KH Annotated Anodyne CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(=O)oc2c1C ZINC000586918318 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc5oc(=O)ccc5c4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000586919092 KH Annotated Anodyne CSc1sc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C ZINC000586919897 KH Annotated Anodyne O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 ZINC000586920038 KH Annotated Bother CSc1sc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C ZINC000586920176 KH Annotated Anodyne O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 ZINC000586920991 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)nc1-2 ZINC000586921075 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1 ZINC000586921905 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCS(=O)(=O)c4ccc5c(c4)CCC5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586922285 KH Annotated Anodyne CCS(=O)(=O)c1ccccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586922338 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CCS(=O)(=O)c4ccc5c(c4)CCC5)[nH]c3c2)cc1 ZINC000586922450 KH Annotated Anodyne CCS(=O)(=O)c1cccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000586922611 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CS(=O)(=O)Cc4ccnn4C)[nH]c3cc21 ZINC000586923380 KH Annotated Anodyne CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)cc4[nH]3)c2)o1 ZINC000586923427 KH Annotated Anodyne CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2)o1 ZINC000586923755 KH Annotated Anodyne CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(=O)OC)cc(Br)c4[nH]3)c2)o1 ZINC000586923822 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C\S(=O)(=O)c3ccccc3)nc1-2 ZINC000586923916 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C/S(=O)(=O)c3ccccc3)nc1-2 ZINC000586923917 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C/S(=O)(=O)c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586924279 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C\S(=O)(=O)c4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586924281 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)nc2c1 ZINC000586924365 KH Annotated Unstable COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4cc(OC)c(OC)c(S(=O)(=O)Cl)c4)[nH]c3c2)cc1 ZINC000586924708 KH Annotated Unstable CS(=O)(=O)c1ccc(C(=O)CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586924812 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c2c1 ZINC000586925131 KH Annotated Unstable COC(=O)c1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2n1 ZINC000586925173 KH Annotated Anodyne COc1cc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC ZINC000586925431 KH Annotated Unstable CS(=O)(=O)c1cccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000586925555 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)CC1 ZINC000586925730 KH Annotated Anodyne COc1cc(Cc2nc3c(I)cnc(Cl)c3[nH]2)cc(S(=O)(=O)Cl)c1OC ZINC000586925854 KH Annotated Unstable CN(C)S(=O)(=O)c1cccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c12 ZINC000586926032 KH Annotated Unstable CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 ZINC000586926103 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(S)nc(S)nc3[nH]2)CC1 ZINC000586926158 KH Annotated Anodyne CS(=O)(=O)c1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc([N+](=O)[O-])c1Cl ZINC000586926291 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)[nH]c3c2)cc1 ZINC000586926424 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3nc(Br)c[nH]c-3n2)CC1 ZINC000586926712 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1 ZINC000586927009 KH Annotated Anodyne COC(=O)c1cc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cn1 ZINC000586927301 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(/C=C/S(C)(=O)=O)[nH]c3cc21 ZINC000586928171 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(/C=C\S(C)(=O)=O)[nH]c3cc21 ZINC000586928173 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CN(C)S(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586928519 KH Annotated Anodyne CN(Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000586928575 KH Annotated Anodyne CN(Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)S(=O)(=O)c1cccnc1 ZINC000586928633 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CN(C)S(=O)(=O)c5ccc(C#N)cc5)[nH]c4c3)o2)cc1 ZINC000586928697 KH Annotated Mild CN(Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000586929003 KH Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586929501 KH Annotated Anodyne CN(Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000586929541 KH Annotated Mild CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 ZINC000586929856 KH Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586929926 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4cc(S(N)(=O)=O)c[nH]4)nc3cc21 ZINC000586930430 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)o1 ZINC000586930450 KH Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000586930650 KH Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000586930921 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 ZINC000586931134 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(F)cnc3[nH]2)c(C)c1 ZINC000586931694 KH Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)nc12 ZINC000586931707 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3nc(Br)c[nH]c-3n2)c(C)c1 ZINC000586931712 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cnccc3[nH]2)c(C)c1 ZINC000586931737 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586931741 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931743 KH Annotated Anodyne COc1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586931744 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccccc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931750 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(C)c1 ZINC000586931752 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(F)c(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931761 KH Annotated Anodyne COC(=O)c1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2n1 ZINC000586931762 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(S)nc(S)nc3[nH]2)c(C)c1 ZINC000586931796 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931809 KH Annotated Bother CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 ZINC000586931889 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(N)c(N)cc3[nH]2)c(C)c1 ZINC000586931932 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(F)cnc(Br)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931986 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931994 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)NC(=O)OC(C)(C)C)cc1 ZINC000586932009 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(OCCN(C)C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932014 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4nc(O)[nH]c4cc3[nH]2)c(C)c1 ZINC000586932026 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)cc(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932030 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)cnc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932037 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccnc(Br)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932072 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)nc(C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932082 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(C)c1 ZINC000586932097 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 ZINC000586932295 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(Cl)ncnc3[nH]2)c(C)c1 ZINC000586932305 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(=N)N)cc3[nH]2)c(C)c1 ZINC000586932309 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932319 KH Annotated Anodyne COc1cc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2cc1C ZINC000586932330 KH Annotated Anodyne COc1ccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2n1 ZINC000586932332 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3nc(Cl)c[nH]c-3n2)c(C)c1 ZINC000586932335 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])cnc3[nH]2)c(C)c1 ZINC000586932380 KH Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Cl)nc(C#N)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932388 KH Annotated Mild COc1cc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2cc1F ZINC000586932393 KH Annotated Anodyne CCOC(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586932430 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Br)ncc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932471 KH Annotated Anodyne COc1cc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2cc1OC ZINC000586932640 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(CCO)cc3[nH]2)c(C)c1 ZINC000586932666 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(CO)cc3[nH]2)c(C)c1 ZINC000586932720 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c(C)c1 ZINC000586932723 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cncc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932725 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccnc3[nH]2)c(C)c1 ZINC000586932740 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cnc(Cl)[nH]c-3n2)c(C)c1 ZINC000586932760 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586932761 KH Annotated Anodyne COc1cc(OC)c2[nH]c(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)nc2c1 ZINC000586932762 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(I)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932774 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Cl)ccnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932793 KH Annotated Anodyne COC(=O)c1cc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2cn1 ZINC000586932800 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(C)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932809 KH Annotated Anodyne COc1cc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c2cn1 ZINC000586932814 KH Annotated Anodyne CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C(C)C)cc1 ZINC000586932824 KH Annotated Anodyne CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C(C)C)cc1 ZINC000586932825 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)NC(=O)OC(C)(C)C)cc1 ZINC000586932982 KH Annotated Anodyne COc1cccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586932983 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c(C)c1 ZINC000586932999 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Cl)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933002 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(Br)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933009 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccnc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933013 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(F)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933031 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)OCCCO4)NC(=O)OC(C)(C)C)cc1 ZINC000586933052 KH Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(F)cnc(Br)c3[nH]2)cc1 ZINC000586933067 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Br)ccnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933078 KH Annotated Anodyne CC(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586933080 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933132 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cncc([N+](=O)[O-])c3[nH]2)c(C)c1 ZINC000586933133 KH Annotated Bother COc1nccc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586933140 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Cl)ncc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933142 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(F)cnc(Cl)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933149 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cncc(Br)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933159 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c(C)c1 ZINC000586933162 KH Annotated Anodyne COc1cncc2nc([C@H](CCCNC(=N)NS(=O)(=O)c3c(C)cc(C)cc3C)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586933175 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933201 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(Br)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933203 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(Cl)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933210 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586933229 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c(O)nc(O)nc3[nH]2)cc1 ZINC000586933389 KH Annotated Anodyne CCCCS(=O)(=O)N[C@@H](c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(C)C ZINC000586933510 KH Annotated Anodyne CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(C)C ZINC000586933511 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c(O)nc(N)nc3[nH]2)cc1 ZINC000586933546 KH Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(C)c(Br)cnc3[nH]2)cc1 ZINC000586933610 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933625 KH Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c[nH]c(=N)[nH]c-3n2)cc1 ZINC000586933857 KH Annotated Anodyne CCCCS(=O)(=O)N[C@H](c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C(C)C ZINC000586933954 KH Annotated Anodyne CCCCS(=O)(=O)N[C@@H](c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C(C)C ZINC000586933955 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)cc(Br)c4[nH]3)cccc12 ZINC000586933970 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)cc(Br)c4[nH]3)cccc12 ZINC000586933971 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586933994 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586933995 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cccc12 ZINC000586934006 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cccc12 ZINC000586934008 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Cl)cc4[nH]3)cccc12 ZINC000586934037 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Cl)cc4[nH]3)cccc12 ZINC000586934038 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc12 ZINC000586934044 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc12 ZINC000586934049 KH Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586934082 KH Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586934086 KH Annotated Anodyne Cc1ccc2c(ccc3nc([C@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c32)n1 ZINC000586934216 KH Annotated Anodyne Cc1ccc2c(ccc3nc([C@@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c32)n1 ZINC000586934217 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)c(F)c(F)c4[nH]3)cccc12 ZINC000586934238 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)c(F)c(F)c4[nH]3)cccc12 ZINC000586934239 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)cc(F)c4[nH]3)cccc12 ZINC000586934240 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)cc(F)c4[nH]3)cccc12 ZINC000586934241 KH Annotated Anodyne Cc1cc(Br)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586934266 KH Annotated Anodyne Cc1cc(Br)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586934267 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c5cccnc5c5ncccc5c4[nH]3)cccc12 ZINC000586934296 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c5cccnc5c5ncccc5c4[nH]3)cccc12 ZINC000586934297 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Br)cnc(Br)c4[nH]3)cccc12 ZINC000586934312 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Br)cnc(Br)c4[nH]3)cccc12 ZINC000586934313 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc12 ZINC000586934342 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc12 ZINC000586934343 KH Annotated Anodyne Cc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586934344 KH Annotated Anodyne Cc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br ZINC000586934345 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Cl)c(Br)cnc4[nH]3)cccc12 ZINC000586934368 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Cl)c(Br)cnc4[nH]3)cccc12 ZINC000586934369 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Br)cnc(Cl)c4[nH]3)cccc12 ZINC000586934389 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Br)cnc(Cl)c4[nH]3)cccc12 ZINC000586934390 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(F)c2[nH]1 ZINC000586934452 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(F)c2[nH]1 ZINC000586934453 KH Annotated Anodyne Cc1ccc2c(ccc3nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c32)n1 ZINC000586934460 KH Annotated Anodyne Cc1ccc2c(ccc3nc([C@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c32)n1 ZINC000586934461 KH Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586934516 KH Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586934517 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Br)c(F)c4[nH]3)cccc12 ZINC000586934569 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Br)c(F)c4[nH]3)cccc12 ZINC000586934572 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cccc12 ZINC000586934583 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cccc12 ZINC000586934587 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cc(F)c4[nH]3)cccc12 ZINC000586934620 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cc(F)c4[nH]3)cccc12 ZINC000586934629 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586934644 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586934647 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1 ZINC000586934651 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1 ZINC000586934655 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)c(F)cc4[nH]3)cccc12 ZINC000586934709 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)c(F)cc4[nH]3)cccc12 ZINC000586934714 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cccc12 ZINC000586934748 KH Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cccc12 ZINC000586934762 KH Annotated Clean CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 ZINC000586934776 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 ZINC000586934782 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 ZINC000586934807 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 ZINC000586934809 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586934853 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586934856 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586934857 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586934858 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)c(Br)c2[nH]1 ZINC000586934879 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)c(Br)c2[nH]1 ZINC000586934880 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cccc12 ZINC000586935054 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cccc12 ZINC000586935059 KH Annotated Anodyne Cc1cc(C)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935134 KH Annotated Anodyne Cc1cc(C)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935141 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Cl)c(Cl)cnc4[nH]3)cccc12 ZINC000586935149 KH Annotated Anodyne Cc1ccc(C)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586935155 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Cl)c(Cl)cnc4[nH]3)cccc12 ZINC000586935156 KH Annotated Anodyne Cc1ccc(C)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586935158 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935159 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935168 KH Annotated Anodyne CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](CC(N)=O)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586935219 KH Annotated Anodyne CC(C)Oc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935220 KH Annotated Anodyne CC(C)Oc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935228 KH Annotated Anodyne CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](CC(N)=O)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586935229 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(C(C)(C)C)nc4[nH]3)cccc12 ZINC000586935269 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(C(C)(C)C)nc4[nH]3)cccc12 ZINC000586935273 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)[C@H](C)O)cc1 ZINC000586935289 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)[C@@H](C)O)cc1 ZINC000586935291 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)[C@@H](C)O)cc1 ZINC000586935292 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)[C@H](C)O)cc1 ZINC000586935294 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 ZINC000586935337 KH Annotated Mild CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 ZINC000586935342 KH Annotated Mild CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 ZINC000586935405 KH Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 ZINC000586935410 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cccc12 ZINC000586935548 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cccc12 ZINC000586935551 KH Annotated Anodyne Cc1c(Br)ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586935552 KH Annotated Anodyne Cc1c(Br)ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586935553 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)c(Cl)cc4[nH]3)cccc12 ZINC000586935584 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)c(Cl)cc4[nH]3)cccc12 ZINC000586935590 KH Annotated Anodyne Cc1cc(F)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935611 KH Annotated Anodyne Cc1cc(F)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935616 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(F)c(Br)c4[nH]3)cccc12 ZINC000586935652 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(F)c(Br)c4[nH]3)cccc12 ZINC000586935657 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586935659 KH Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586935664 KH Annotated Mild COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@H](C)O)cc1 ZINC000586935720 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@@H](C)O)cc1 ZINC000586935722 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@@H](C)O)cc1 ZINC000586935724 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@H](C)O)cc1 ZINC000586935726 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(I)cc4[nH]3)cccc12 ZINC000586935801 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(I)cc4[nH]3)cccc12 ZINC000586935803 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(F)c2[nH]1 ZINC000586935810 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(F)c2[nH]1 ZINC000586935811 KH Annotated Anodyne Cc1cc(Br)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586935888 KH Annotated Anodyne Cc1cc(Br)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586935892 KH Annotated Anodyne Cc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C ZINC000586935916 KH Annotated Anodyne Cc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C ZINC000586935918 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)cc(Cl)c4[nH]3)cccc12 ZINC000586936014 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)cc(Cl)c4[nH]3)cccc12 ZINC000586936017 KH Annotated Anodyne COc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl ZINC000586936083 KH Annotated Anodyne COc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl ZINC000586936091 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586936130 KH Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cccc12 ZINC000586936136 KH Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Br)cnc(Br)c4[nH]3)cccc12 ZINC000586936138 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Br)cnc(Br)c4[nH]3)cccc12 ZINC000586936142 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)c(Cl)nc4[nH]3)cccc12 ZINC000586936248 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)c(Cl)nc4[nH]3)cccc12 ZINC000586936250 KH Annotated Anodyne Cc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F ZINC000586936275 KH Annotated Anodyne Cc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F ZINC000586936277 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586936288 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586936289 KH Annotated Anodyne Cc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C ZINC000586936290 KH Annotated Anodyne Cc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C ZINC000586936291 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 ZINC000586936385 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 ZINC000586936390 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cccc12 ZINC000586936531 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cccc12 ZINC000586936534 KH Annotated Anodyne Cc1cc(Br)cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586936537 KH Annotated Anodyne Cc1cc(Br)cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586936540 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(OC(F)(F)F)c4[nH]3)cccc12 ZINC000586936575 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(OC(F)(F)F)c4[nH]3)cccc12 ZINC000586936578 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586936581 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586936585 KH Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586936595 KH Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586936601 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936730 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586936743 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Br)cc4[nH]3)cccc12 ZINC000586936756 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Br)cc4[nH]3)cccc12 ZINC000586936758 KH Annotated Anodyne CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)C(C)C)cc1 ZINC000586936771 KH Annotated Anodyne CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)C(C)C)cc1 ZINC000586936778 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc5c(c4[nH]3)CCCC5)cccc12 ZINC000586936816 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc5c(c4[nH]3)CCCC5)cccc12 ZINC000586936822 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cccc12 ZINC000586936843 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cccc12 ZINC000586936850 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000586936878 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000586936881 KH Annotated Anodyne CSc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586936890 KH Annotated Anodyne CSc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586936897 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 ZINC000586937008 KH Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 ZINC000586937010 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586937071 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586937075 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)c(F)c(F)c4[nH]3)cccc12 ZINC000586937143 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)c(F)c(F)c4[nH]3)cccc12 ZINC000586937150 KH Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](CC(N)=O)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586937158 KH Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](CC(N)=O)NS(=O)(=O)c5cccc6c(N(C)C)cccc56)[nH]c4c3)cc2)CC1 ZINC000586937179 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cccc12 ZINC000586937181 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cccc12 ZINC000586937185 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)cccc12 ZINC000586937189 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)cccc12 ZINC000586937195 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(F)cc(Br)c4[nH]3)cccc12 ZINC000586937239 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(F)cc(Br)c4[nH]3)cccc12 ZINC000586937242 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586937301 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586937304 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc(OC(F)(F)F)c4[nH]3)cccc12 ZINC000586937305 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586937306 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccc(OC(F)(F)F)c4[nH]3)cccc12 ZINC000586937307 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586937308 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586937486 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586937488 KH Annotated Anodyne Cc1cc(Br)cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 ZINC000586937577 KH Annotated Anodyne Cc1cc(Br)cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 ZINC000586937579 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 ZINC000586937649 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 ZINC000586937652 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)nc(Cl)c4[nH]3)cccc12 ZINC000586937751 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)nc(Cl)c4[nH]3)cccc12 ZINC000586937752 KH Annotated Anodyne Cc1c(F)ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586937765 KH Annotated Anodyne Cc1c(F)ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 ZINC000586937766 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)c(F)c(F)c4[nH]3)cccc12 ZINC000586937794 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)c(F)c(F)c4[nH]3)cccc12 ZINC000586937796 KH Annotated Anodyne Cc1nc2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1Br ZINC000586937815 KH Annotated Anodyne Cc1nc2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1Br ZINC000586937817 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)c(F)cc4[nH]3)cccc12 ZINC000586937824 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)c(F)cc4[nH]3)cccc12 ZINC000586937826 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)cc(F)c4[nH]3)cccc12 ZINC000586937862 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)cc(F)c4[nH]3)cccc12 ZINC000586937863 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(F)c(Br)c4[nH]3)cccc12 ZINC000586937893 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(F)c(Br)c4[nH]3)cccc12 ZINC000586937894 KH Annotated Anodyne C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000586937901 KH Annotated Bother C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000586937902 KH Annotated Bother C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000586937915 KH Annotated Anodyne C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000586937916 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(I)cnc(Cl)c4[nH]3)cccc12 ZINC000586937985 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(I)cnc(Cl)c4[nH]3)cccc12 ZINC000586937993 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc5ncccc5c4[nH]3)cccc12 ZINC000586938021 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc5ncccc5c4[nH]3)cccc12 ZINC000586938023 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586938056 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586938058 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(Br)c2[nH]1 ZINC000586938121 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(Br)c2[nH]1 ZINC000586938123 KH Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586938192 KH Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586938203 KH Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c5ccc(Cl)cc5)[nH]c4c3)cc2)CC1 ZINC000586938214 KH Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c5ccc(Cl)cc5)[nH]c4c3)cc2)CC1 ZINC000586938221 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Br)c(O)c4[nH]3)cccc12 ZINC000586938286 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Br)c(O)c4[nH]3)cccc12 ZINC000586938288 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Cl)cnc(Cl)c4[nH]3)cccc12 ZINC000586938335 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Cl)cnc(Cl)c4[nH]3)cccc12 ZINC000586938336 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc5nc6ccccc6nc5cc4[nH]3)cccc12 ZINC000586938388 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc5nc6ccccc6nc5cc4[nH]3)cccc12 ZINC000586938389 KH Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 ZINC000586938483 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 ZINC000586938486 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586938505 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586938507 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C#N)cc(Cl)c4[nH]3)cccc12 ZINC000586938739 KH Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C#N)cc(Cl)c4[nH]3)cccc12 ZINC000586938743 KH Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)c(F)c4[nH]3)cccc12 ZINC000586938759 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)c(F)c4[nH]3)cccc12 ZINC000586938760 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586938771 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586938773 KH Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)cccc12 ZINC000586938836 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)cccc12 ZINC000586938842 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C#N)cc(Br)c4[nH]3)cccc12 ZINC000586938880 KH Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C#N)cc(Br)c4[nH]3)cccc12 ZINC000586938881 KH Annotated Mild Cc1c(Br)ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 ZINC000586938925 KH Annotated Anodyne Cc1c(Br)ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 ZINC000586938927 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586938993 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(C(F)(F)F)c4[nH]3)cccc12 ZINC000586938996 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 ZINC000586939019 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 ZINC000586939024 KH Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 ZINC000586939041 KH Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 ZINC000586939049 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586939178 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586939183 KH Annotated Anodyne COC(=O)c1cc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000586939223 KH Annotated Anodyne COC(=O)c1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000586939224 KH Annotated Anodyne COC(=O)c1cc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000586939225 KH Annotated Anodyne COC(=O)c1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000586939227 KH Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(I)cnc2[nH]1 ZINC000586939228 KH Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(I)cnc2[nH]1 ZINC000586939234 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@H](C)O)cc1 ZINC000586939300 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 ZINC000586939301 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 ZINC000586939302 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@H](C)O)cc1 ZINC000586939303 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586939310 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586939311 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586939312 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@H](C)O)cc1 ZINC000586939313 KH Annotated Anodyne CCCCOc1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2cc1Br ZINC000586939533 KH Annotated Anodyne CCCCOc1cc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2cc1Br ZINC000586939534 KH Annotated Anodyne CCCCOc1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2cc1Br ZINC000586939535 KH Annotated Anodyne CCCCOc1cc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2cc1Br ZINC000586939536 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)[C@H](C)O)cc1 ZINC000586940061 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 ZINC000586940063 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 ZINC000586940064 KH Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)[C@H](C)O)cc1 ZINC000586940065 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](C)NS(=O)(=O)c4cnn(C)c4)[nH]c3cc21 ZINC000586940291 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](C)NS(=O)(=O)c4cnn(C)c4)[nH]c3cc21 ZINC000586940293 KH Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3c(Br)cnc(Br)c3[nH]2)cc1[N+](=O)[O-] ZINC000586940564 KH Annotated Bother CCOC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)nc2c1 ZINC000586940622 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c2c1 ZINC000586940816 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)/C=C\c3ccc(C)cc3)[nH]c2c1 ZINC000586940817 KH Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586940822 KH Annotated Bother Cc1ccc(/C=C\S(=O)(=O)NCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586941161 KH Annotated Anodyne Cc1ccc(/C=C/S(=O)(=O)NCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586941162 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)/C=C/c4ccc(C)cc4)[nH]c3c2)cc1 ZINC000586941488 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)/C=C\c4ccc(C)cc4)[nH]c3c2)cc1 ZINC000586941489 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 ZINC000586941579 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCNS(=O)(=O)c4c(Cl)cccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586941631 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CNS(=O)(=O)c5ccc6c(c5)OCCO6)[nH]c4c3)o2)cc1 ZINC000586941721 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586941847 KH Annotated Anodyne O=S(=O)(NCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccc(Cl)nc1 ZINC000586941852 KH Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1[N+](=O)[O-] ZINC000586941861 KH Annotated Bother CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CNS(=O)(=O)c5ccc(Br)s5)[nH]c4c3)cc2)CC1 ZINC000586941892 KH Annotated Anodyne Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586942006 KH Annotated Anodyne Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586942009 KH Annotated Anodyne O=S(=O)(NCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)c1ccc(Cl)nc1 ZINC000586942104 KH Annotated Anodyne O=S(=O)(NCc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Br)s1 ZINC000586942112 KH Annotated Anodyne O=S(=O)(NCCc1nc2ccc(Br)nc2[nH]1)c1cc(Br)ccc1Br ZINC000586942180 KH Annotated Anodyne Cc1cnc(Cl)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12 ZINC000586942204 KH Annotated Anodyne O=S(=O)(NCCc1nc2c(F)cnc(Cl)c2[nH]1)c1cc(Br)ccc1Br ZINC000586942340 KH Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c21 ZINC000586942369 KH Annotated Clean O=S(=O)(NCCc1nc2cncc(Br)c2[nH]1)c1cc(Br)ccc1Br ZINC000586942409 KH Annotated Anodyne COc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1C ZINC000586942413 KH Annotated Anodyne O=S(=O)(NCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586942652 KH Annotated Anodyne O=[N+]([O-])c1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1F ZINC000586942747 KH Annotated Bother O=S(=O)(NCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1c(Cl)cccc1Cl ZINC000586942750 KH Annotated Anodyne Cc1cc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2cc1[N+](=O)[O-] ZINC000586942763 KH Annotated Bother COC(=O)c1cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586942904 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)cc1 ZINC000586942916 KH Annotated Anodyne COc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1F ZINC000586943019 KH Annotated Anodyne O=S(=O)(NCCc1nc2cc(Br)cnc2[nH]1)c1cc(Br)ccc1Br ZINC000586943026 KH Annotated Anodyne COc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1OC ZINC000586943048 KH Annotated Anodyne O=[N+]([O-])c1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943124 KH Annotated Bother O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OCCCO3)c1cc(Br)ccc1Br ZINC000586943143 KH Annotated Anodyne O=S(=O)(NCCc1nc2c(F)cnc(Br)c2[nH]1)c1cc(Br)ccc1Br ZINC000586943163 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2c1 ZINC000586943252 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNS(=O)(=O)c3ccc(Br)s3)nc1-2 ZINC000586943259 KH Annotated Anodyne O=S(=O)(NCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(Br)s1 ZINC000586943289 KH Annotated Anodyne O=S(=O)(NCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1cc(Br)ccc1Br ZINC000586943320 KH Annotated Anodyne O=S(=O)(NCCc1nc2c(Br)ccnc2[nH]1)c1cc(Br)ccc1Br ZINC000586943325 KH Annotated Anodyne O=S(=O)(NCCc1nc2cc(I)cnc2[nH]1)c1cc(Br)ccc1Br ZINC000586943396 KH Annotated Anodyne CN(C)CCOc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943401 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943404 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943412 KH Annotated Anodyne O=S(=O)(NCCc1nc2ccnc(Br)c2[nH]1)c1cc(Br)ccc1Br ZINC000586943416 KH Annotated Anodyne O=S(=O)(NCCc1nc2cc(Br)ncc2[nH]1)c1cc(Br)ccc1Br ZINC000586943435 KH Annotated Anodyne COc1cc(OC)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 ZINC000586943440 KH Annotated Anodyne N#Cc1nc(Cl)cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943454 KH Annotated Mild COC(=O)c1cc(Br)c2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc2c1 ZINC000586943456 KH Annotated Anodyne O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cc(Br)ccc1Br ZINC000586943492 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 ZINC000586943494 KH Annotated Anodyne O=S(=O)(NCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586943511 KH Annotated Anodyne O=[N+]([O-])c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943516 KH Annotated Bother O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(Br)c3[nH]2)c1 ZINC000586943519 KH Annotated Anodyne CCS(=O)(=O)NCCCc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000586943549 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1 ZINC000586943581 KH Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c21 ZINC000586943699 KH Annotated Clean O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1 ZINC000586943729 KH Annotated Bother O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 ZINC000586943749 KH Annotated Anodyne N#Cc1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1 ZINC000586943758 KH Annotated Mild COC(=O)c1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1 ZINC000586943782 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(S(=O)(=O)NCCCN5CCCC5=O)ccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586943799 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 ZINC000586943813 KH Annotated Anodyne Cc1nc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2cc1Br ZINC000586943992 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 ZINC000586944027 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(Br)c(O)c3[nH]2)c1 ZINC000586944057 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1 ZINC000586944103 KH Annotated Bother O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 ZINC000586944104 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(S(=O)(=O)NCCCN5CCCC5=O)ccc4Cl)[nH]c3c2)cc1 ZINC000586944150 KH Annotated Anodyne O=C(O)c1cc(Br)cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 ZINC000586944301 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 ZINC000586944344 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1 ZINC000586944391 KH Annotated Bother O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 ZINC000586944462 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(I)cc3[nH]2)c1 ZINC000586944478 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 ZINC000586944592 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 ZINC000586944607 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(Br)cc3[nH]2)c1 ZINC000586944646 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 ZINC000586944649 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 ZINC000586944670 KH Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cccc12 ZINC000586944681 KH Annotated Anodyne Cc1c(Br)cnc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc12 ZINC000586944683 KH Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(I)c3[nH]2)c1 ZINC000586944823 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586944983 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586944984 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586945058 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586945059 KH Annotated Anodyne CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2)cc1 ZINC000586945151 KH Annotated Anodyne CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncc(I)cc4[nH]3)cc2)cc1 ZINC000586945180 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586945322 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586945324 KH Annotated Anodyne O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(I)cnc2[nH]1 ZINC000586945350 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4sccc4S(=O)(=O)NCc4ccco4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586946155 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(S(=O)(=O)NC[C@@H]5CCCO5)ccc4C)[nH]c3c2)cc1 ZINC000586946236 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(S(=O)(=O)NC[C@H]5CCCO5)ccc4C)[nH]c3c2)cc1 ZINC000586946237 KH Annotated Anodyne CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 ZINC000586946295 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)nc2c1 ZINC000586946461 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)nc2c1 ZINC000586946462 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000586946495 KH Annotated Clean Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000586946500 KH Annotated Clean CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 ZINC000586946504 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586946898 KH Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586946899 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)nc2c1 ZINC000586947189 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)nc2c1 ZINC000586947190 KH Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 ZINC000586947346 KH Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 ZINC000586947349 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c12 ZINC000586947442 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c12 ZINC000586947443 KH Annotated Anodyne CNS(=O)(=O)c1cc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)n(C)c1 ZINC000586947555 KH Annotated Bother CNS(=O)(=O)c1cc(-c2nc3cc4c(cc3[nH]2)C(=O)OC42c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)n(C)c1 ZINC000586947610 KH Annotated Anodyne COc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000586947757 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1 ZINC000586947907 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C(=O)OC)nc3[nH]2)cc1 ZINC000586948038 KH Annotated Anodyne COc1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000586948081 KH Annotated Anodyne COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c[nH]c(=N)[nH]c-3n2)ccc1Cl ZINC000586948326 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3nc(Br)c[nH]c-3n2)cc1 ZINC000586948346 KH Annotated Anodyne COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c(O)ncnc3[nH]2)ccc1Cl ZINC000586948356 KH Annotated Anodyne COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1Cl ZINC000586948438 KH Annotated Mild COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cnnc(O)c3[nH]2)ccc1Cl ZINC000586948775 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 ZINC000586948780 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 ZINC000586948876 KH Annotated Anodyne COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1Cl ZINC000586949197 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1 ZINC000586949261 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(S)nc(S)nc3[nH]2)cc1 ZINC000586949667 KH Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(C(=O)OC)ncc3[nH]2)cc1 ZINC000586949746 KH Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586949886 KH Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc2c(c1)OCCO2 ZINC000586949919 KH Annotated Anodyne CC1=C(c2ccc3nc(-c4ccccc4NS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3c2)NNC(=O)C1 ZINC000586949927 KH Annotated Anodyne O=S(=O)(Nc1ccccc1-c1nc2cc(I)cnc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586950292 KH Annotated Anodyne O=S(=O)(Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 ZINC000586950491 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 ZINC000586950936 KH Annotated Anodyne CS(=O)(=O)Nc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000586951005 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2c1 ZINC000586951167 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 ZINC000586951325 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 ZINC000586951508 KH Annotated Anodyne COC(=O)c1cc2[nH]c(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc2cc1OC ZINC000586951818 KH Annotated Anodyne COC(=O)c1cc2[nH]c(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc2cc1OC ZINC000586951819 KH Annotated Anodyne COC(=O)c1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1OC ZINC000586951825 KH Annotated Anodyne COC(=O)c1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1OC ZINC000586951826 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C(=O)OC)nc5[nH]4)c3c2)cc1 ZINC000586951841 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(C(N)=O)c5[nH]4)c3c2)cc1 ZINC000586951854 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)cc1 ZINC000586951861 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)cc1 ZINC000586951862 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)cc1 ZINC000586951871 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)cc1 ZINC000586951872 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5c(cc4[nH]3)OCO5)c2)cc1 ZINC000586951891 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5c(cc4[nH]3)OCO5)c2)cc1 ZINC000586951892 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586951915 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586951917 KH Annotated Anodyne N#Cc1nc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c2nc1C#N ZINC000586951945 KH Annotated Mild O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cnncc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586951958 KH Annotated Anodyne Nc1nccc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c12 ZINC000586951974 KH Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586951979 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(OC)cc4[nH]3)c2)cc1 ZINC000586952075 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(OC)cc4[nH]3)c2)cc1 ZINC000586952076 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(S(=O)(=O)N6CCOCC6)cc5[nH]4)c3c2)cc1 ZINC000586952077 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2)cc1 ZINC000586952114 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2)cc1 ZINC000586952117 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)cc1 ZINC000586952118 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)cc1 ZINC000586952120 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(Cl)cnc4[nH]3)c2)cc1 ZINC000586952121 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(Cl)cnc4[nH]3)c2)cc1 ZINC000586952122 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(Br)ccnc3[nH]2)cc1 ZINC000586952126 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(F)c4[nH]3)c2)cc1 ZINC000586952127 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(F)c4[nH]3)c2)cc1 ZINC000586952128 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(OC)cc(OC)c4[nH]3)c2)cc1 ZINC000586952131 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(OC)cc(OC)c4[nH]3)c2)cc1 ZINC000586952134 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(C#N)c4[nH]3)c2)cc1 ZINC000586952141 KH Annotated Mild Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 ZINC000586952142 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(C#N)c4[nH]3)c2)cc1 ZINC000586952145 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c2)cc1 ZINC000586952148 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2)cc1 ZINC000586952152 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c2)cc1 ZINC000586952154 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2)cc1 ZINC000586952156 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cncc(C)c4[nH]3)c2)cc1 ZINC000586952175 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cncc(C)c4[nH]3)c2)cc1 ZINC000586952178 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C#N)cc4[nH]3)c2)cc1 ZINC000586952180 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C#N)cc4[nH]3)c2)cc1 ZINC000586952181 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(F)cc4[nH]3)c2)cc1 ZINC000586952187 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(F)cc4[nH]3)c2)cc1 ZINC000586952188 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1 ZINC000586952198 KH Annotated Bother Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1 ZINC000586952239 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000586952243 KH Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952251 KH Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(O)ncnc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952273 KH Annotated Anodyne N=c1[nH]c2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc-2c(Cl)[nH]1 ZINC000586952316 KH Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cncnc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952397 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c2)cc1 ZINC000586952463 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c2)cc1 ZINC000586952470 KH Annotated Bother Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccnc(Br)c3[nH]2)cc1 ZINC000586952518 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Br)nc3[nH]2)cc1 ZINC000586952534 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Br)cnc3[nH]2)cc1 ZINC000586952561 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc([N+](=O)[O-])cc4[nH]3)c2)cc1 ZINC000586952576 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc([N+](=O)[O-])cc4[nH]3)c2)cc1 ZINC000586952577 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(C)nc(C)cc4[nH]3)c2)cc1 ZINC000586952610 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(C)nc(C)cc4[nH]3)c2)cc1 ZINC000586952611 KH Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000586952623 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc([N+](=O)[O-])c4[nH]3)c2)cc1 ZINC000586952644 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc([N+](=O)[O-])c4[nH]3)c2)cc1 ZINC000586952645 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(OC)c(OC)cc4[nH]3)c2)cc1 ZINC000586952649 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(OC)c(OC)cc4[nH]3)c2)cc1 ZINC000586952650 KH Annotated Anodyne NS(=O)(=O)c1cccc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c12 ZINC000586952798 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(F)cnc(Br)c3[nH]2)cc1 ZINC000586952885 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C(=O)O)cc4[nH]3)c2)cc1 ZINC000586952907 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C(=O)O)cc4[nH]3)c2)cc1 ZINC000586952910 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C)cnc4[nH]3)c2)cc1 ZINC000586952953 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C)cnc4[nH]3)c2)cc1 ZINC000586952954 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Br)c(C)nc3[nH]2)cc1 ZINC000586952957 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(Cl)ccnc4[nH]3)c2)cc1 ZINC000586953038 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(Cl)ccnc4[nH]3)c2)cc1 ZINC000586953039 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)cc1 ZINC000586953059 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)cc1 ZINC000586953063 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(O)cc4[nH]3)c2)cc1 ZINC000586953082 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(O)cc4[nH]3)c2)cc1 ZINC000586953085 KH Annotated Anodyne Nc1cc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c2cn1 ZINC000586953215 KH Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cnnc(O)c2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586953259 KH Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ncc[nH]c-2n1)OCC1c2ccccc2-c2ccccc21 ZINC000586953344 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 ZINC000586953349 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(C)c(Br)cnc3[nH]2)cc1 ZINC000586953355 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Br)c(O)c3[nH]2)cc1 ZINC000586953360 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cncc(Br)c3[nH]2)cc1 ZINC000586953390 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1 ZINC000586953391 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5c(cc4[nH]3)OCCO5)c2)cc1 ZINC000586953468 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5c(cc4[nH]3)OCCO5)c2)cc1 ZINC000586953469 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(C)nccc4[nH]3)c2)cc1 ZINC000586953487 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(C)nccc4[nH]3)c2)cc1 ZINC000586953488 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(Cl)ncc4[nH]3)c2)cc1 ZINC000586953491 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(Cl)ncc4[nH]3)c2)cc1 ZINC000586953492 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(C(=O)OC)ncc5[nH]4)c3c2)cc1 ZINC000586953531 KH Annotated Anodyne COC(=O)c1cccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c12 ZINC000586953538 KH Annotated Anodyne COC(=O)c1cccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c12 ZINC000586953539 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586953554 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586953555 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 ZINC000586953664 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 ZINC000586953741 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(OCCN(C)C)cc4[nH]3)c2)cc1 ZINC000586953854 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(OCCN(C)C)cc4[nH]3)c2)cc1 ZINC000586953857 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cncc([N+](=O)[O-])c5[nH]4)c3c2)cc1 ZINC000586953885 KH Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586953898 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586953899 KH Annotated Anodyne CCS(=O)(=O)c1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586953913 KH Annotated Anodyne CCS(=O)(=O)c1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2c1 ZINC000586953914 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(I)cnc4[nH]3)c2)cc1 ZINC000586953945 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(I)cnc4[nH]3)c2)cc1 ZINC000586953946 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C)nc4[nH]3)c2)cc1 ZINC000586954079 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C)nc4[nH]3)c2)cc1 ZINC000586954080 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2)cc1 ZINC000586954088 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2)cc1 ZINC000586954089 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2)cc1 ZINC000586954112 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2)cc1 ZINC000586954114 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccnc(Cl)c4[nH]3)c2)cc1 ZINC000586954115 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccnc(Cl)c4[nH]3)c2)cc1 ZINC000586954117 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(-n6cnnn6)cc5[nH]4)c3c2)cc1 ZINC000586954138 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c2)cc1 ZINC000586954167 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c2)cc1 ZINC000586954168 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2)cc1 ZINC000586954190 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2)cc1 ZINC000586954191 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(S(=O)(=O)N(C)C)cc5[nH]4)c3c2)cc1 ZINC000586954262 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cncc(Cl)c4[nH]3)c2)cc1 ZINC000586954274 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cncc(Cl)c4[nH]3)c2)cc1 ZINC000586954275 KH Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(C(=O)OC)ccnc5[nH]4)c3c2)cc1 ZINC000586954322 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(C(=O)O)c4[nH]3)c2)cc1 ZINC000586954324 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(C(=O)O)c4[nH]3)c2)cc1 ZINC000586954325 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c2)cc1 ZINC000586954334 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c2)cc1 ZINC000586954338 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(Cl)nc4[nH]3)c2)cc1 ZINC000586954344 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(Cl)nc4[nH]3)c2)cc1 ZINC000586954348 KH Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)c2N)C1 ZINC000586954357 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(OC)c4[nH]3)c2)cc1 ZINC000586954371 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(OC)c4[nH]3)c2)cc1 ZINC000586954373 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2)cc1 ZINC000586954375 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2)cc1 ZINC000586954378 KH Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)c2N)C1 ZINC000586954403 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5cn[nH]c5cc4[nH]3)c2)cc1 ZINC000586954409 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5cn[nH]c5cc4[nH]3)c2)cc1 ZINC000586954412 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)CC2)CC1 ZINC000586954857 KH Annotated Anodyne O=S(=O)(c1ccc(Cl)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1)N1CCC1 ZINC000586955008 KH Annotated Anodyne CC(C)COc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br ZINC000586955052 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)CC2)CC1 ZINC000586955090 KH Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(Br)ccc(Br)c4[nH]3)c2N)C1 ZINC000586955165 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(C5CCN(C(=O)NC6CCN(S(C)(=O)=O)CC6)CC5)[nH]c4c3)o2)cc1 ZINC000586955504 KH Annotated Anodyne CCCCOc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br ZINC000586955526 KH Annotated Anodyne COC(=O)c1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c(F)c1Nc1ccccc1 ZINC000586955650 KH Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)cc4[nH]3)c2N)C1 ZINC000586955725 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)CC2)CC1 ZINC000586955825 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)CC2)CC1 ZINC000586955826 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)CC2)CC1 ZINC000586955844 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc6c(c5N)CCN(S(C)(=O)=O)C6)[nH]c4c3)o2)cc1 ZINC000586955930 KH Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)c2N)C1 ZINC000586955940 KH Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)c(Br)cc4[nH]3)c2N)C1 ZINC000586956019 KH Annotated Anodyne CNS(=O)(=O)N1CCC(c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)CC1 ZINC000586956088 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)CC2)CC1 ZINC000586956109 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)CC2)CC1 ZINC000586956162 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)CC2)CC1 ZINC000586956189 KH Annotated Anodyne COC(=O)c1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586956197 KH Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)CC2)CC1 ZINC000586956211 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(I)cnc2[nH]1 ZINC000586956292 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 ZINC000586956404 KH Annotated Anodyne COc1ccc(Cc2nc3c(Br)ccc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956434 KH Annotated Anodyne COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956534 KH Annotated Anodyne COc1ccc(Cc2nc3cc(Cl)cc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956537 KH Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)cc(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586956554 KH Annotated Anodyne COc1ccc(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956569 KH Annotated Anodyne Cc1cc(Br)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1 ZINC000586956577 KH Annotated Anodyne Cc1c(Br)ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586956592 KH Annotated Anodyne Cc1c(Br)cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1C ZINC000586956614 KH Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)c2c1)N1CCOCC1 ZINC000586956618 KH Annotated Anodyne COc1ccc(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956701 KH Annotated Anodyne Cc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1Br ZINC000586956706 KH Annotated Anodyne COc1ccc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956742 KH Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 ZINC000586956743 KH Annotated Anodyne COc1ccc(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956782 KH Annotated Anodyne COc1ccc(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956944 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(Cc5ccc(OC)c(S(=O)(=O)N6CCOCC6)c5)[nH]c4c3)o2)cc1 ZINC000586956945 KH Annotated Anodyne COc1ccc(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956948 KH Annotated Anodyne COc1ccc(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956990 KH Annotated Anodyne Cc1cc(Br)cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586957182 KH Annotated Anodyne COC(=O)c1cc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586957185 KH Annotated Anodyne COc1ccc(Cc2nc3cc(Br)cc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957191 KH Annotated Anodyne COc1ccc(Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957201 KH Annotated Anodyne COc1ccc(Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957208 KH Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(Cc4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)[nH]c3c2)cc1 ZINC000586957257 KH Annotated Anodyne COc1ccc(Cc2nc3cc(Br)c(Br)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957283 KH Annotated Anodyne COc1ccc(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957303 KH Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)cc(Cl)c4[nH]3)c2c1)N1CCOCC1 ZINC000586957342 KH Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2c1)N1CCOCC1 ZINC000586957492 KH Annotated Bother Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586957867 KH Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 ZINC000586957868 KH Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)c2c1)N1CCOCC1 ZINC000586958158 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 ZINC000586958396 KH Annotated Mild O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586959357 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(COCCOCCOS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000586959433 KH Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 ZINC000586959719 KH Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 ZINC000586960178 KH Annotated Mild Nc1ccc(Oc2ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3c2)cc1 ZINC000586960792 KH Annotated Clean O=C(c1ccccc1)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586961075 KH Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 ZINC000586961127 KH Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 ZINC000586961153 KH Annotated Mild CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(O)nc6ccc(S(=O)(=O)N7CCOCC7)cc56)[nH]c4c3)cc2)CC1 ZINC000586961181 KH Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 ZINC000586961841 KH Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1)N1CCOCC1 ZINC000586962169 KH Annotated Bother O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586962220 KH Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c12 ZINC000586963511 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 ZINC000586963724 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)Sc4ncccn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586964192 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)Sc4ncccn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586964193 KH Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586965103 KH Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(Br)cnc(Br)c2[nH]1 ZINC000586965512 KH Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586965522 KH Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586965662 KH Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 ZINC000586965698 KH Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 ZINC000586965780 KH Annotated Anodyne CCc1cc(O)nc(SCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)n1 ZINC000586966322 KH Annotated Anodyne CCc1cc(O)nc(SCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)n1 ZINC000586966584 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CSc4nc(-c5cccnc5)no4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586967256 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CSc3ncccc3C(=O)O)nc1-2 ZINC000586967529 KH Annotated Anodyne Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1C=O ZINC000586968076 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CSc4ncccc4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586968355 KH Annotated Anodyne Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1C=O ZINC000586968470 KH Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C[C@H](C)O1 ZINC000586968636 KH Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C[C@@H](C)O1 ZINC000586968647 KH Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C[C@@H](C)O1 ZINC000586968649 KH Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C[C@H](C)O1 ZINC000586969043 KH Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C[C@@H](C)O1 ZINC000586969047 KH Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C[C@@H](C)O1 ZINC000586969050 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cccnc3SCC(=O)O)nc1-2 ZINC000586969080 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCCCBr)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586972180 KH Annotated Reactive Cc1c(NS(=O)(=O)c2ccc3nc(/C=C/CBr)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586973335 KH Annotated Reactive Cc1c(NS(=O)(=O)c2ccc3nc(/C=C\CBr)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586973336 KH Annotated Reactive CCOc1cc(/C=C\c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(Br)c1OC ZINC000586973981 KH Annotated Anodyne CCOc1cc(/C=C/c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(Br)c1OC ZINC000586973984 KH Annotated Anodyne COc1cc(Br)c([C@H](N)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1OC ZINC000586976050 KH Annotated Anodyne COc1cc(Br)c([C@@H](N)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1OC ZINC000586976052 KH Annotated Anodyne CN1CCN(c2ccc3nc([C@@H](N)Cc4cc(Br)c(O)c(Br)c4)[nH]c3c2)CC1 ZINC000586976888 KH Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000586976941 KH Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 ZINC000586978311 KH Annotated Bother CC1=C(c2ccc3nc([C@@H](N)Cc4cc(Br)c(O)c(Br)c4)[nH]c3c2)NNC(=O)C1 ZINC000586978546 KH Annotated Anodyne CCOc1cc(/C=C\c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(Br)c1OC ZINC000586978593 KH Annotated Anodyne CCOc1cc(/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(Br)c1OC ZINC000586978594 KH Annotated Anodyne Cc1nn(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(C)c1Br ZINC000586978786 KH Annotated Anodyne CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1Br ZINC000586979577 KH Annotated Anodyne O=S(=O)(c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)N1CCOCC1 ZINC000586984413 KH Annotated Anodyne O=S(=O)(c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)N1CCOCC1 ZINC000586984414 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCCc1cc3c4c(c(O)ccc4n1)C(=O)c1ccccc1-3)c(=O)n2C ZINC000586987703 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000586987765 KH Annotated Anodyne COc1cccc([C@H]2[C@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000586987766 KH Annotated Anodyne COc1cccc([C@H]2[C@@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000586987767 KH Annotated Anodyne COc1cccc([C@@H]2[C@@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000586987768 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCc1c(C)nc3ccc(O)c4c3c1-c1ccccc1C4=O)c(=O)n2C ZINC000586988095 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000586988141 KH Annotated Anodyne COc1ccc([C@H]2[C@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000586988142 KH Annotated Anodyne COc1ccc([C@H]2[C@@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000586988143 KH Annotated Anodyne COc1ccc([C@@H]2[C@@H](c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000586988145 KH Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000586989003 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](c3c(C)nc4ccc(O)c5c4c3-c3ccccc3C5=O)[C@@]2(C)[C@@]12CO2 ZINC000586991441 KH Annotated Anodyne O=C1c2ccccc2-c2cc(-c3cccc(S(=O)(=O)N4CCN(C(=O)CCl)CC4)c3)nc3ccc(O)c1c23 ZINC000586993126 KH Annotated Reactive O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCN(C(=O)CCl)CC4)cc3)nc3ccc(O)c1c23 ZINC000586994216 KH Annotated Reactive CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCc3c2nc2ccc(O)c4c2c3-c2ccccc2C4=O)c([N+](=O)[O-])c1 ZINC000586994591 KH Annotated Bother CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)CCc3c2nc2ccc(O)c4c2c3-c2ccccc2C4=O)c([N+](=O)[O-])c1 ZINC000586994592 KH Annotated Bother CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000586995153 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000586995277 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(F)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995361 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(C(=O)O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995386 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C(=O)O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995403 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cnc(Cl)[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995467 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccnc(OC)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995572 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(Cl)ncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995592 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(CO)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995621 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C(=N)N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995967 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586996332 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3nc(Cl)c[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996740 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(CCO)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997269 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3nc(Br)c[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997508 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997892 KH Annotated Anodyne COc1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1 ZINC000586998050 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998360 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998369 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998596 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998602 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cncc(OC)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998787 KH Annotated Anodyne COc1cc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cn1 ZINC000586998788 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(S)nc(S)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998815 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998848 KH Annotated Bother COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cnccc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999205 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999244 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999371 KH Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999401 KH Annotated Bother O=C1COc2cc(Br)ccc2N1CCc1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586999780 KH Annotated Anodyne O=C(c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587000032 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CCN3C(=O)COc4cc(Br)ccc43)nc2c1 ZINC000587000091 KH Annotated Anodyne O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587000313 KH Annotated Anodyne CCn1cc(Br)c(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)n1 ZINC000587001116 KH Annotated Anodyne CCCn1cnc2cc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cc(Br)c21 ZINC000587002641 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCN4C(=O)COc5cc(Br)ccc54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587003694 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cnn4cc(Br)cnc34)nc1-2 ZINC000587008215 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnn5cc(Br)cnc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587008477 KH Annotated Anodyne NS(=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 ZINC000587009653 KH Annotated Anodyne NS(=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 ZINC000587009655 KH Annotated Anodyne NS(=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 ZINC000587009657 KH Annotated Anodyne NS(=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 ZINC000587009658 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587009666 KH Annotated Anodyne O=C(O)[C@H]1[C@@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587009669 KH Annotated Anodyne O=C(O)[C@@H]1[C@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587009671 KH Annotated Anodyne O=C(O)[C@H]1[C@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587009672 KH Annotated Anodyne NS(=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 ZINC000587010250 KH Annotated Anodyne NS(=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 ZINC000587010251 KH Annotated Anodyne NS(=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 ZINC000587010252 KH Annotated Anodyne NS(=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 ZINC000587010253 KH Annotated Anodyne NNC(=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 ZINC000587010429 KH Annotated Reactive NNC(=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 ZINC000587010430 KH Annotated Reactive NNC(=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 ZINC000587010431 KH Annotated Reactive NNC(=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 ZINC000587010432 KH Annotated Reactive N#Cc1nc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2nc1C#N ZINC000587011246 KH Annotated Mild N#Cc1nc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2nc1C#N ZINC000587011251 KH Annotated Mild N#Cc1nc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2nc1C#N ZINC000587011253 KH Annotated Mild N#Cc1nc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2nc1C#N ZINC000587011256 KH Annotated Mild O=C(O)[C@H]1[C@@H](c2nc3c(O)nc(S)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011363 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H](c2nc3c(O)nc(S)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011364 KH Annotated Anodyne O=C(O)[C@H]1[C@H](c2nc3c(O)nc(S)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011365 KH Annotated Anodyne O=C(O)[C@@H]1[C@H](c2nc3c(O)nc(S)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000587011367 KH Annotated Anodyne Cc1nc(C)c(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)s1 ZINC000587011566 KH Annotated Anodyne CCCc1sc(N)nc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587013177 KH Annotated Anodyne O=C(c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587019960 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc(-c5cnn(C)c5)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587021272 KH Annotated Anodyne O=C(CCc1nc2c(I)cnc(Cl)c2[nH]1)Nc1nnc(-c2ccncc2)s1 ZINC000587023385 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4nnc(NC(=O)OC(C)(C)C)s4)[nH]c3c2)cc1 ZINC000587023399 KH Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cc5nnc(NC(=O)OC(C)(C)C)s5)[nH]c4c3)cc2)CC1 ZINC000587023501 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc2c1 ZINC000587024072 KH Annotated Anodyne O=C(CCc1nc2c(Br)cnc(Br)c2[nH]1)Nc1nnc(-c2ccncc2)s1 ZINC000587024185 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 ZINC000587024287 KH Annotated Anodyne CC(C)(C)OC(=O)Nc1nnc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)s1 ZINC000587024344 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc1-2 ZINC000587024359 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCC(=O)Nc4nnc(-c5ccncc5)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587024896 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CSc3nnc(S)s3)nc1-2 ZINC000587025513 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CCC(=O)Nc4nnc(-c5ccncc5)s4)[nH]c3c2)cc1 ZINC000587025768 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CSc4nnc(S)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587025821 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1 ZINC000587026452 KH Annotated Anodyne Cc1ncsc1CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587027996 KH Annotated Anodyne O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@H]2CCCC[C@@H]21 ZINC000587028092 KH Annotated Anodyne O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H]2CCCC[C@H]21 ZINC000587028098 KH Annotated Anodyne O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 ZINC000587028099 KH Annotated Anodyne O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@H]2CCCC[C@H]21 ZINC000587028100 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4csc5c4CCOC5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587031526 KH Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)N2 ZINC000587031882 KH Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)N2 ZINC000587031892 KH Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)N2 ZINC000587031895 KH Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)N2 ZINC000587031900 KH Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(CN5CCOCC5)cc4[nH]3)ccc2s1 ZINC000587033177 KH Annotated Anodyne Nc1c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)sc2cc(Br)ccc12 ZINC000587033632 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNC(=O)c3cc4c(s3)CCC4)nc1-2 ZINC000587034405 KH Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)ccc2s1 ZINC000587034632 KH Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)ccc2s1 ZINC000587034647 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)c4cc5c(s4)CCC5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587034754 KH Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(S(=O)(=O)CC)cc4[nH]3)ccc2s1 ZINC000587034809 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2C1 ZINC000587034956 KH Annotated Anodyne Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)cc4[nH]3)cc12 ZINC000587036834 KH Annotated Anodyne Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(S(=O)(=O)Nc5c(C)n(C)n(-c6ccccc6)c5=O)cc4[nH]3)cc12 ZINC000587036839 KH Annotated Anodyne Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(I)cnc(Cl)c4[nH]3)cc12 ZINC000587037563 KH Annotated Anodyne Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(I)cnc(Cl)c4[nH]3)cc12 ZINC000587037564 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)c(F)c(F)c2[nH]1 ZINC000587039121 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587039141 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000587039385 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)cc(Cl)c2[nH]1 ZINC000587039982 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc(Cl)c2[nH]1 ZINC000587039986 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(C(F)(F)F)c2[nH]1 ZINC000587040054 KH Annotated Anodyne Cc1c(Br)cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1C ZINC000587040367 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 ZINC000587040428 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000587040436 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)c(F)c(F)c2[nH]1 ZINC000587040444 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)cc(Br)c2[nH]1 ZINC000587040774 KH Annotated Anodyne Cc1c(Br)ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587040859 KH 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(F)cc2[nH]1 ZINC000587040864 KH Annotated Anodyne Cc1cc(Br)cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587040884 KH Annotated Anodyne Cc1cc(Br)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587041141 KH Annotated Anodyne Cc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587041273 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC000587041290 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CSCN4C(=O)C(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587043478 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CSCN4C(=O)C(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587043479 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H]4CSCC(=O)N4)[nH]c3cc21 ZINC000587043504 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H]4CSCC(=O)N4)[nH]c3cc21 ZINC000587043505 KH Annotated Anodyne Nc1ccc(Oc2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1 ZINC000587044946 KH Annotated Clean CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)cc2)CC1 ZINC000587044968 KH Annotated Anodyne COC(=O)c1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c(F)c1Nc1ccccc1 ZINC000587045007 KH Annotated Anodyne CC(C)(C)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045015 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 ZINC000587045080 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 ZINC000587045081 KH Annotated Anodyne CCCCOc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587045117 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(OCc3ccccc3)cc2[nH]1 ZINC000587045416 KH Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)cc2)CC1 ZINC000587045422 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587045429 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 ZINC000587045434 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 ZINC000587045452 KH Annotated Anodyne CC(C)Oc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587045456 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 ZINC000587045562 KH Annotated Anodyne CCCOc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587045574 KH Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1 ZINC000587045762 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Oc3ccccc3)cc2[nH]1 ZINC000587045768 KH Annotated Anodyne CC(C)COc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587045803 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 ZINC000587045819 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 ZINC000587045822 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 ZINC000587045834 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587046064 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(SC(F)(F)F)cc2[nH]1 ZINC000587046070 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587046075 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587046079 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc3nc4ccccc4nc3cc2[nH]1 ZINC000587046090 KH Annotated Bother O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 ZINC000587046114 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000587046117 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(OCc3ccccc3)c2[nH]1 ZINC000587046120 KH Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c3cccnc3c3ncccc3c2[nH]1 ZINC000587046124 KH Annotated Bother CC(C)(C)c1cccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046131 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587046165 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)o2)cc1 ZINC000587046193 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 ZINC000587046229 KH Annotated Anodyne CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 ZINC000587048201 KH Annotated Anodyne CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 ZINC000587051537 KH Annotated Anodyne CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 ZINC000587051542 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)Cc4ccc(O)c(Cl)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587051911 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](O)c4ccccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587058274 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](O)c4ccccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587058276 KH Annotated Anodyne CCOc1n[nH]c(-c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)c1Cl ZINC000587065160 KH Annotated Anodyne COc1cnc(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)cc1Cl ZINC000587065361 KH Annotated Anodyne CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1Cl ZINC000587065729 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1cccc(Cl)c1 ZINC000587072497 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1cccc(Cl)c1 ZINC000587072503 KH Annotated Anodyne Cc1onc(-c2nc3c(Cl)ncc(I)c3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 ZINC000587078975 KH Annotated Bother Cc1onc(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 ZINC000587079233 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)n4cc(Cl)cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587081508 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)n4cc(Cl)cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587081509 KH Annotated Anodyne COc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(Cl)n1 ZINC000587084326 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4CCN(c5nccnc5Cl)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587085524 KH Annotated Anodyne NS(=O)(=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 ZINC000587087646 KH Annotated Anodyne O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccc(S(=O)(=O)N6CCOCC6)cc5[nH]4)(C3)C1)C2 ZINC000587087764 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C(C[C@@H]4CCCN4)=C(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587088137 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C(C[C@H]4CCCN4)=C(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587088141 KH Annotated Anodyne NS(=O)(=O)c1cccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 ZINC000587089042 KH Annotated Anodyne O=C(c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587089085 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C(F)(F)c4ccccn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587090735 KH Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 ZINC000587090948 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 ZINC000587091848 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)nc1-2 ZINC000587092127 KH Annotated Bother Cc1csc([C@@](O)(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C(F)(F)F)n1 ZINC000587093846 KH Annotated Anodyne Cc1csc([C@](O)(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C(F)(F)F)n1 ZINC000587093852 KH Annotated Anodyne C[C@@H](NC(=O)CC(F)(F)F)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587094884 KH Annotated Anodyne C[C@H](NC(=O)CC(F)(F)F)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587094885 KH Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587104694 KH Annotated Anodyne CC1=C(c2ccc3nc([C@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)[nH]c3c2)NNC(=O)C1 ZINC000587108754 KH Annotated Anodyne CC1=C(c2ccc3nc([C@@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)[nH]c3c2)NNC(=O)C1 ZINC000587108756 KH Annotated Anodyne O=C(c1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587109251 KH Annotated Anodyne FC(F)(F)c1ccc(-c2nnn(Cc3nc4c(I)cnc(Cl)c4[nH]3)n2)cc1 ZINC000587112163 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cn4nnc(-c5ccc(C(F)(F)F)cc5)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587114714 KH Annotated Anodyne CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)nc2n1 ZINC000587115465 KH Annotated Anodyne O=S(=O)(c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1)N1CCOCC1 ZINC000587116654 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(C(F)(F)F)nn4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587116756 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)[nH]c2c1 ZINC000587116801 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc(Cn4nc(C(F)(F)F)c([N+](=O)[O-])c4C)[nH]c3c2)cc1 ZINC000587117427 KH Annotated Bother Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587117521 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCn3ccc(C(F)(F)F)n3)nc1-2 ZINC000587117611 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCn4ccc(C(F)(F)F)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587118134 KH Annotated Anodyne Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587118450 KH Annotated Bother Cn1nc(C(F)(F)F)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587119150 KH Annotated Anodyne Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587120597 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc2c1 ZINC000587120735 KH Annotated Anodyne Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587121063 KH Annotated Anodyne Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587121227 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc3c(c2[nH]1)CCCC3)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 ZINC000587125446 KH 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](Cc1nc2ccc3c(c2[nH]1)CCCC3)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126017 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc3nc(C)ccc3c2[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 ZINC000587126666 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)nc1-2 ZINC000587127316 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(Cn4c(=O)cc(C(F)(F)F)c5c(C)nn(C)c54)[nH]c3c2)cc1 ZINC000587127708 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C)c(Br)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127740 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127745 KH 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(-c3ccc(N)c(N)c3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127748 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Cl)c(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127752 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(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 ZINC000587127766 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(F)c(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 ZINC000587127773 KH 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(F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127780 KH 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(F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127831 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cnc4ncnn4c3C(F)F)nc1-2 ZINC000587127832 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(-c3ccc(N)c(N)c3)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 ZINC000587127834 KH Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5[nH]c(O)nc(NCc6ccccc6)c-5n4)nc3n2)cn1 ZINC000587127839 KH Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(F)cnc(Br)c5[nH]4)nc3n2)cn1 ZINC000587127896 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128037 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128040 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C)c(Cl)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128041 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128087 KH Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128135 KH 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(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128152 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128172 KH 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(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128187 KH Annotated Mild C[C@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F ZINC000587128401 KH Annotated Anodyne C[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F ZINC000587128402 KH Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(S(N)(=O)=O)cc5[nH]4)c3n2)cnn1C ZINC000587128476 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C(=O)c3ccccc3)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 ZINC000587128549 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2c1 ZINC000587128600 KH 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(F)c(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128601 KH 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)C(F)(F)F)ncc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128614 KH Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587128643 KH Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cccc(S(N)(=O)=O)c5[nH]4)c3n2)cnn1C ZINC000587128651 KH Annotated Anodyne Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587128655 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128669 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(OC(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 ZINC000587128691 KH Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)C(F)(F)F)cc5[nH]4)nc3n2)cn1 ZINC000587128771 KH Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(I)cnc5[nH]4)nc3n2)cn1 ZINC000587128908 KH 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(F)cc(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129034 KH 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)cc(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129039 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)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 ZINC000587129051 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587129064 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129093 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Cl)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 ZINC000587129135 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)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 ZINC000587129151 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129163 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(F)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 ZINC000587129174 KH Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129212 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C#N)c(C(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 ZINC000587129213 KH Annotated Mild Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(S(=O)(=O)N6CCOCC6)cc5[nH]4)c3n2)cnn1C ZINC000587129295 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cccc(OCC(F)F)n4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587129364 KH Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(C(=O)N6CCN(CCO)CC6)cc5[nH]4)c3n2)cnn1C ZINC000587129387 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CCc3nc4nc(-c5cnn(CC)c5)cc(C(F)F)n4n3)[nH]c2c1 ZINC000587129531 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129549 KH Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129553 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129584 KH Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129631 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587129635 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)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 ZINC000587129638 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587129653 KH 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)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129669 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129694 KH Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(OC(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 ZINC000587129701 KH Annotated Anodyne Cn1nc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 ZINC000587129991 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCc3nc4nc(-c5cnn(CC)c5)cc(C(F)F)n4n3)[nH]c2c1 ZINC000587130097 KH Annotated Anodyne Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(-n6cnnn6)cc5[nH]4)c3n2)cnn1C ZINC000587130252 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(C(=O)OC(C)C)CC(F)(F)C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587131439 KH Annotated Anodyne COc1c(F)ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1N ZINC000587133391 KH Annotated Anodyne O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1 ZINC000587135900 KH Annotated Anodyne O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587136030 KH Annotated Bother N#Cc1cc(Br)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c1 ZINC000587136083 KH Annotated Mild O=C(O)c1cc(Br)cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587136412 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1F)N1CCOCC1 ZINC000587136497 KH Annotated Anodyne Cc1nc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2cc1Br ZINC000587136628 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c1 ZINC000587136671 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cccc(Br)c3[nH]2)c1F)N1CCOCC1 ZINC000587136914 KH Annotated Anodyne Cc1c(Br)cnc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc12 ZINC000587136923 KH Annotated Anodyne O=[N+]([O-])c1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1Cl ZINC000587136954 KH Annotated Bother O=S(=O)(c1cc(Br)cc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1F)N1CCOCC1 ZINC000587136985 KH Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c1 ZINC000587137026 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Br)c(O)c3[nH]2)c1F)N1CCOCC1 ZINC000587137144 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1F)N1CCOCC1 ZINC000587137157 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1F)N1CCOCC1 ZINC000587137174 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1F)N1CCOCC1 ZINC000587137207 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Br)cc3[nH]2)c1F)N1CCOCC1 ZINC000587137357 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1F)N1CCOCC1 ZINC000587137368 KH Annotated Anodyne O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587137375 KH Annotated Bother COc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1Cl ZINC000587137426 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1F)N1CCOCC1 ZINC000587138905 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1F)N1CCOCC1 ZINC000587138997 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(I)cc3[nH]2)c1F)N1CCOCC1 ZINC000587139021 KH Annotated Anodyne O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(F)c2)c1 ZINC000587139022 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cccc(I)c3[nH]2)c1F)N1CCOCC1 ZINC000587139058 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(Br)cc(S(=O)(=O)N5CCOCC5)c4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587139073 KH Annotated Anodyne O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c21 ZINC000587139642 KH Annotated Clean O=S(=O)(c1cc(Br)cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1F)N1CCOCC1 ZINC000587139904 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1F)N1CCOCC1 ZINC000587139930 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587140248 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(Br)cc(S(=O)(=O)N5CCOCC5)c4F)[nH]c3c2)cc1 ZINC000587140268 KH Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1F)N1CCOCC1 ZINC000587140281 KH Annotated Anodyne Nc1ccc(-c2ccc3nc(-c4cc(Br)cc(S(=O)(=O)N5CCOCC5)c4F)[nH]c3c2)cc1N ZINC000587140332 KH Annotated Anodyne CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 ZINC000587141356 KH Annotated Anodyne CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 ZINC000587141357 KH Annotated Anodyne Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(F)c1 ZINC000587144663 KH Annotated Anodyne COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(F)c2)c1 ZINC000587147878 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COc4ccc([N+](=O)[O-])c(F)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587148471 KH Annotated Bother COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(F)c1 ZINC000587148500 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CC(=O)N(Cc5ccc(F)cc5F)C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587149152 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CC(=O)N(Cc5ccc(F)cc5F)C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587149153 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)c3ccc(F)cc3F)nc1-2 ZINC000587150561 KH Annotated Anodyne O=C(c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587153010 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@]4(N)C[C@H]4c4ccccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587153768 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@]4(N)C[C@H]4c4ccccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587153769 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@]4(N)C[C@@H]4c4ccccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587153770 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@]4(N)C[C@@H]4c4ccccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587153771 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(F)cc4C#N)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587159005 KH Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc(COc4cc(F)ccc4[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587159195 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)nc1-2 ZINC000587163713 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4=CCC(=O)N(Cc5ccc(F)cc5)N4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587164126 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1 ZINC000587164251 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(C4=CCC(=O)N(Cc5ccc(F)cc5)N4)[nH]c3c2)cc1 ZINC000587164524 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](c4ccc(F)cc4)N(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587164678 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](c4ccc(F)cc4)N(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587164681 KH Annotated Anodyne CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1C ZINC000587165598 KH Annotated Anodyne CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1C ZINC000587165856 KH Annotated Anodyne O=C(c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587166062 KH Annotated Anodyne CN(Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 ZINC000587169275 KH Annotated Anodyne O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(I)cnc2[nH]1)c1ccc(F)cc1 ZINC000587169649 KH Annotated Anodyne O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(I)cnc2[nH]1)c1ccc(F)cc1 ZINC000587169650 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COc4ccc(F)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587170033 KH Annotated Anodyne O=S(=O)(N[C@@H](c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(F)cc1 ZINC000587170911 KH Annotated Anodyne O=S(=O)(N[C@H](c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(F)cc1 ZINC000587170912 KH Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCC(=O)N5)cn3C2CC2)C1 ZINC000587171917 KH Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCC(=O)N5)cn3C2CC2)C1 ZINC000587171919 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4cc(F)cc5c4OCOC5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587172200 KH Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]2)cn3C2CC2)CC1 ZINC000587172394 KH Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnc(C(F)(F)F)[nH]c-4n2)cn3C2CC2)CC1 ZINC000587172619 KH Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)CC)cc4[nH]2)cn3C2CC2)CC1 ZINC000587172688 KH Annotated Anodyne CS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587172743 KH Annotated Anodyne CS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587172744 KH Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4nc(Br)c[nH]c-4n2)cn3C2CC2)C1 ZINC000587172770 KH Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4nc(Br)c[nH]c-4n2)cn3C2CC2)C1 ZINC000587172771 KH Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)O)cc4[nH]2)cn3C2CC2)C1 ZINC000587173015 KH Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)O)cc4[nH]2)cn3C2CC2)C1 ZINC000587173016 KH Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(CN5CCOCC5)cc4[nH]2)cn3C2CC2)CC1 ZINC000587173107 KH Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]2)cn3C2CC2)CC1 ZINC000587173108 KH Annotated Bother CN(C)S(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173197 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 ZINC000587173198 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@]4(C)Cc5ccc(F)cc5C(=O)O4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587173248 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@]4(C)Cc5ccc(F)cc5C(=O)O4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587173249 KH Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12 ZINC000587173416 KH Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 ZINC000587173417 KH Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4nc(Br)c[nH]c-4n2)cn3C2CC2)CC1 ZINC000587173465 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4Cc5cc(F)ccc5O4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587174956 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4Cc5cc(F)ccc5O4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587174957 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6cn[nH]c6cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587175809 KH Annotated Anodyne CCS(=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 ZINC000587175964 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc([N+](=O)[O-])c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176151 KH Annotated Bother C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc([N+](=O)[O-])c([N+](=O)[O-])cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176452 KH Annotated Bother C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6c(cc5[nH]4)NC(=O)CC6)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176536 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(C#N)c(C#N)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176678 KH Annotated Mild C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cnc(C(F)(F)F)[nH]c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176694 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(I)cnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176704 KH Annotated Anodyne CC1=C(c2ccc3nc(-c4cn(C5CC5)c5c(F)c(N6C[C@H](C)N[C@H](C)C6)c(F)c(N)c5c4=O)[nH]c3c2)NNC(=O)C1 ZINC000587176767 KH Annotated Anodyne COC(=O)c1cc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2cc1OC ZINC000587176849 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc([N+](=O)[O-])c(F)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176854 KH Annotated Bother C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(C(=O)N(C)C)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176865 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4c(F)cncc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587176869 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(F)cc(C(=O)O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176893 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(C(=O)O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176899 KH Annotated Anodyne COC(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1OC ZINC000587176918 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6nc(O)[nH]c6cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176921 KH Annotated Anodyne COc1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cc1OC ZINC000587176930 KH Annotated Anodyne CCN(CC)S(=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 ZINC000587176994 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(CN6CCOCC6)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176999 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc([N+](=O)[O-])cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177002 KH Annotated Bother COC(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1 ZINC000587177082 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6c(cc5[nH]4)OCCO6)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177112 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4n[nH]c5c(F)cccc45)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587177164 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6c(cc5[nH]4)OCO6)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177262 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc([C@@H](N)N=O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177288 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc([C@H](N)N=O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177289 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(Cl)nc(C#N)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177290 KH Annotated Mild COc1cc(OC)c2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2c1 ZINC000587177329 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(OCCN(C)C)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177342 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5[nH]c(O)nc(NCc6ccccc6)c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177349 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc(C(=O)O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177475 KH Annotated Anodyne COC(=O)c1cccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c12 ZINC000587177494 KH Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(C(=O)O)c(F)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177495 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(F)nc(N5CCCC5)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587177712 KH Annotated Anodyne COC(=O)c1ccnc2[nH]c(-c3cc(I)ccc3I)nc12 ZINC000587178403 KH Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3cc(I)ccc3I)[nH]c12 ZINC000587178471 KH Annotated Anodyne Sc1nc(S)c2nc(-c3ccc(I)c(I)c3)[nH]c2n1 ZINC000587178531 KH Annotated Anodyne Brc1c[nH]c2nc(-c3cc(I)ccc3I)nc-2n1 ZINC000587178534 KH Annotated Anodyne O=C(c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587178590 KH Annotated Anodyne COC(=O)c1ccnc2[nH]c(-c3ccc(I)c(I)c3)nc12 ZINC000587178605 KH Annotated Anodyne COC(=O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2n1 ZINC000587178619 KH Annotated Anodyne O=S(=O)(c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1)N1CCOCC1 ZINC000587178647 KH Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12 ZINC000587178834 KH Annotated Anodyne O=C1COc2cc3[nH]c(-c4ccc(I)c(I)c4)nc3cc2N1 ZINC000587178922 KH Annotated Anodyne COC(=O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2n1 ZINC000587178946 KH Annotated Anodyne COC(=O)c1cccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587178980 KH Annotated Anodyne Cc1cc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c(C)n1 ZINC000587178989 KH Annotated Anodyne CCOC(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587178999 KH Annotated Anodyne Cc1cc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2cc1[N+](=O)[O-] ZINC000587179025 KH Annotated Bother O=C1COc2cc3[nH]c(-c4cc(I)ccc4I)nc3cc2N1 ZINC000587179211 KH Annotated Anodyne COC(=O)c1cc2nc(-c3cc(I)ccc3I)[nH]c2cn1 ZINC000587179289 KH Annotated Anodyne Sc1nc(S)c2nc(-c3cc(I)ccc3I)[nH]c2n1 ZINC000587179372 KH Annotated Anodyne Brc1c[nH]c2nc(-c3ccc(I)c(I)c3)nc-2n1 ZINC000587179500 KH Annotated Anodyne CCCOc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1Br ZINC000587179505 KH Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587179642 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3cn[nH]c3cc2[nH]1 ZINC000587179707 KH Annotated Anodyne COC(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587179761 KH Annotated Anodyne CC(C)Oc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1Br ZINC000587179771 KH Annotated Anodyne Cn1nc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c(I)c1C(=O)O ZINC000587179804 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(Br)nc2[nH]1 ZINC000587179813 KH Annotated Anodyne COc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1F ZINC000587179857 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccnc(Cl)c2[nH]1 ZINC000587179904 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Cl)ncc2[nH]1 ZINC000587179937 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(F)cc2[nH]1 ZINC000587180060 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(F)cc(F)c2[nH]1 ZINC000587180061 KH Annotated Anodyne COC(=O)c1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c(F)c1Nc1ccccc1 ZINC000587180071 KH Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Br)c(OC(F)(F)F)cc2[nH]1 ZINC000587180121 KH Annotated Anodyne CC(C)Oc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Br ZINC000587180123 KH Annotated Anodyne Cn1nc(-c2nc3c(Br)ccc(Br)c3[nH]2)c(I)c1C(=O)O ZINC000587180127 KH Annotated Anodyne COC(=O)c1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c(F)c1Nc1ccccc1 ZINC000587180192 KH Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180223 KH Annotated Anodyne COc1cc(OC)c2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587180245 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 ZINC000587180265 KH Annotated Bother N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(F)c(F)c2[nH]1 ZINC000587180269 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OCCCO3 ZINC000587180295 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000587180315 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(F)c2[nH]1 ZINC000587180328 KH Annotated Anodyne CCCOc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Br ZINC000587180367 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccnc(Br)c2[nH]1 ZINC000587180412 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Br)cnc2[nH]1 ZINC000587180416 KH Annotated Anodyne N#Cc1cccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587180417 KH Annotated Mild Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587180447 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Br)ncc2[nH]1 ZINC000587180470 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 ZINC000587180474 KH Annotated Anodyne Cn1nc(-c2nc3cc(Br)c(Br)cc3[nH]2)c(I)c1C(=O)O ZINC000587180478 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 ZINC000587180496 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 ZINC000587180508 KH Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(OC(F)(F)F)cc(Br)cc2[nH]1 ZINC000587180520 KH Annotated Anodyne Cn1nc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c(I)c1C(=O)O ZINC000587180652 KH Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)cc(OC(F)(F)F)cc2[nH]1 ZINC000587180682 KH Annotated Anodyne Cn1nc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c(I)c1C(=O)O ZINC000587180737 KH Annotated Anodyne N#Cc1nc(Cl)cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587180778 KH Annotated Mild N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cncc(Br)c2[nH]1 ZINC000587180794 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(F)c(F)cc2[nH]1 ZINC000587180803 KH Annotated Anodyne CN(C)CCOc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180817 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cc(I)c(N)cc3OC)nc2c1 ZINC000587180866 KH Annotated Anodyne CC(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180886 KH Annotated Anodyne COc1cccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587180918 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc([N+](=O)[O-])c2[nH]1 ZINC000587180929 KH Annotated Bother COc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1OC ZINC000587180943 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccccc2[nH]1 ZINC000587180951 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180967 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 ZINC000587180975 KH Annotated Bother N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(F)cnc(Cl)c2[nH]1 ZINC000587181101 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cncc(Cl)c2[nH]1 ZINC000587181133 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Cl)cnc2[nH]1 ZINC000587181170 KH Annotated Anodyne N#Cc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587181280 KH Annotated Mild N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(I)cnc2[nH]1 ZINC000587181343 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 ZINC000587181355 KH Annotated Bother COC(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1OC ZINC000587181375 KH Annotated Anodyne COC(=O)c1cc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2cc1OC ZINC000587181387 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587181390 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(Cl)nc2[nH]1 ZINC000587181404 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(Cl)ccnc2[nH]1 ZINC000587181479 KH Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(Br)ccnc2[nH]1 ZINC000587181494 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(-c5nn(C)c(C(=O)O)c5I)[nH]c4c3)o2)cc1 ZINC000587181565 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)n1 ZINC000587181762 KH Annotated Anodyne CC(C)COc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Br ZINC000587181813 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)n1 ZINC000587181896 KH Annotated Anodyne COC(=O)c1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2c(F)c1Nc1ccccc1 ZINC000587181901 KH Annotated Anodyne Cc1c(I)cnn1[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587181918 KH Annotated Anodyne Cc1c(I)cnn1[C@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587181919 KH Annotated Anodyne O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 ZINC000587181999 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)n1 ZINC000587182033 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)n1 ZINC000587182038 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3c(Br)ccc(Br)c3[nH]2)n1 ZINC000587182039 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)n1 ZINC000587182183 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(-c5nc(O)nc(O)c5I)[nH]c4c3)o2)cc1 ZINC000587182216 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)n1 ZINC000587182230 KH Annotated Anodyne COC(=O)c1ccc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3I)[nH]c2n1 ZINC000587182308 KH Annotated Anodyne CSc1sc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182354 KH Annotated Anodyne CCCCOc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Br ZINC000587182422 KH Annotated Anodyne COC(=O)c1ccnc2[nH]c(-c3sc(SC)c(S(=O)(=O)C(C)C)c3I)nc12 ZINC000587182501 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(Br)c(Br)cc3[nH]2)n1 ZINC000587182515 KH Annotated Anodyne CSc1sc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182726 KH Annotated Anodyne COC(=O)c1cc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3I)[nH]c2cn1 ZINC000587182802 KH Annotated Anodyne Cc1c(I)cnn1[C@@H](C)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587182867 KH Annotated Anodyne Cc1c(I)cnn1[C@H](C)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587182869 KH Annotated Anodyne CSc1sc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(I)c1S(=O)(=O)C(C)C ZINC000587183048 KH Annotated Anodyne CSc1sc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587183120 KH Annotated Anodyne CSc1sc(-c2nc3c(O)nc(S)nc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587183213 KH Annotated Anodyne CSc1sc(-c2nc3cc(N)c(N)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587183308 KH Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)n1 ZINC000587183463 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3ccc(I)cc3)nc2c1 ZINC000587183937 KH Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc2c1 ZINC000587183938 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3cc(Br)c(Br)cc3[nH]2)n1 ZINC000587184453 KH Annotated Anodyne CCCOc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Br ZINC000587184454 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(Br)c(Br)cc3[nH]2)cc1I ZINC000587184477 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1I ZINC000587184512 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)n1 ZINC000587184538 KH Annotated Anodyne CC[C@@H](c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587184678 KH Annotated Anodyne CC[C@H](c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587184679 KH Annotated Anodyne CC(C)Oc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Br ZINC000587184826 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1I ZINC000587184864 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1I ZINC000587185072 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)n1 ZINC000587185259 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)n1 ZINC000587185387 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H](CC)n3cc(I)c(C)n3)[nH]c2c1 ZINC000587185399 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](CC)n3cc(I)c(C)n3)[nH]c2c1 ZINC000587185400 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)n1 ZINC000587185445 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)n1 ZINC000587185459 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(Br)ccc(Br)c3[nH]2)n1 ZINC000587185566 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1I ZINC000587185681 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)n1 ZINC000587185820 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1I ZINC000587185841 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1I ZINC000587185905 KH Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c(O)nc(O)nc4[nH]3)c2o1 ZINC000587185939 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)n1 ZINC000587185944 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3c(Br)ccc(Br)c3[nH]2)cc1I ZINC000587185948 KH Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c[nH]c(=N)[nH]c-4n3)c2o1 ZINC000587186013 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1I ZINC000587186110 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1I ZINC000587186112 KH Annotated Anodyne COC(=O)c1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c(F)c1Nc1ccccc1 ZINC000587186114 KH Annotated Anodyne CCCOc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Br ZINC000587186231 KH Annotated Anodyne CC(C)COc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Br ZINC000587186253 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3nccnc3I)nc12 ZINC000587186367 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1I ZINC000587186416 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(Cn5cc(I)c(C(=O)O)n5)[nH]c4c3)o2)cc1 ZINC000587186417 KH Annotated Anodyne O=C(O)c1nn(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1I ZINC000587186446 KH Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)n1 ZINC000587186447 KH Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c3c2)cc1 ZINC000587186468 KH Annotated Anodyne CC(C)COc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Br ZINC000587186532 KH Annotated Anodyne CC(C)Oc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Br ZINC000587186550 KH Annotated Anodyne COC(=O)c1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c(F)c1Nc1ccccc1 ZINC000587186571 KH Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c(O)ncnc4[nH]3)c2o1 ZINC000587186638 KH Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cnnc(O)c4[nH]3)c2o1 ZINC000587186724 KH Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2o1 ZINC000587186753 KH Annotated Mild CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c(N)ncnc4[nH]3)c2o1 ZINC000587186779 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587190724 KH Annotated Mild Cc1c(NS(=O)(=O)c2ccc3[nH]c(C=NOCc4ccccc4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587192599 KH Annotated Mild CN(CCO)c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 ZINC000587192871 KH Annotated Clean COc1ccccc1NS(=O)(=O)c1ccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1 ZINC000587193087 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCN(CCC(=O)O)Cc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587193111 KH Annotated Anodyne C#CCN(Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587193329 KH Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587193586 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587193594 KH Annotated Anodyne C#CCN(Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587193605 KH Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587193909 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587193910 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)cc1 ZINC000587194316 KH Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)cc1 ZINC000587194317 KH Annotated Anodyne CN(CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587194412 KH Annotated Anodyne O=C(O)CN(Cc1nc2cc(Cl)nc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195039 KH Annotated Clean CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CN(CC(=O)O)Cc5cc6c(c(O)c5O)C(=O)c5ccccc5C6=O)[nH]c4c3)cc2)CC1 ZINC000587195107 KH Annotated Clean CSc1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587195325 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Br)c(F)c(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195333 KH Annotated Clean O=C(O)CN(Cc1nc2cc3ccccc3cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195488 KH Annotated Clean O=C(O)CN(Cc1nc2c(Cl)c(Br)cnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195511 KH Annotated Clean O=C(O)CN(Cc1nc2c(Cl)c(Cl)cnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195677 KH Annotated Clean O=C(O)CN(Cc1nc2cc(F)cc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195683 KH Annotated Clean O=C(O)CN(Cc1nc2cccc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195686 KH Annotated Clean COc1ccc(NS(=O)(=O)c2ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c3c2)cc1 ZINC000587195690 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195695 KH Annotated Clean O=C(O)CN(Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195709 KH Annotated Clean N#Cc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1C(F)(F)F ZINC000587195918 KH Annotated Mild O=C(O)CN(Cc1nc2c(Br)cnc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195961 KH Annotated Clean O=C(O)CN(Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195965 KH Annotated Clean Cc1ccc2c(ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c32)n1 ZINC000587195972 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Br)cc(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195985 KH Annotated Clean O=C(O)CN(Cc1nc2c3cccnc3c3ncccc3c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195990 KH Annotated Clean Nc1ccc(-c2ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c3c2)cc1N ZINC000587195993 KH Annotated Clean CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CN(CC(=O)O)Cc5cc6c(c(O)c5O)C(=O)c5ccccc5C6=O)[nH]c4c3)cc2)CC1 ZINC000587196019 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Br)c(F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196069 KH Annotated Clean CC(C)Oc1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196076 KH Annotated Clean O=C(O)CN(Cc1nc2ccc(F)c(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196083 KH Annotated Clean Cc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1Br ZINC000587196085 KH Annotated Clean O=C(O)CN(Cc1nc2c(Br)cnc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196086 KH Annotated Clean Cc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1Cl ZINC000587196231 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196260 KH Annotated Clean Cc1cc(Cl)cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587196273 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Cl)c(Cl)nc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196340 KH Annotated Clean O=C(O)CN(Cc1nc2ccc(Br)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196399 KH Annotated Clean O=C(O)CN(Cc1nc2ccc3c(c2[nH]1)CCCC3)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196402 KH Annotated Clean O=C(O)CN(Cc1nc2ccc(C(F)(F)F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196414 KH Annotated Clean O=C(O)CN(Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196448 KH Annotated Clean Cc1c(Br)ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587196604 KH Annotated Clean CCOC(=O)c1cc(Br)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1 ZINC000587196608 KH Annotated Clean Cc1c(Cl)ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587196612 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Cl)cc(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196630 KH Annotated Clean O=C(O)CN(Cc1nc2ccc(Br)c(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196639 KH Annotated Clean O=C(O)CN(Cc1nc2cccc(OC(F)(F)F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196644 KH Annotated Clean Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc1-2 ZINC000587196680 KH Annotated Clean O=C(O)CN(Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196722 KH Annotated Clean O=C(O)CN(Cc1nc2c(Cl)cnc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196771 KH Annotated Clean O=C(O)CN(Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196778 KH Annotated Clean O=C(O)CN(Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196832 KH Annotated Clean O=C(O)CN(Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196879 KH Annotated Clean Cc1cc(Br)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1 ZINC000587196884 KH Annotated Clean CC(C)(C)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2n1 ZINC000587196895 KH Annotated Clean COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196906 KH Annotated Clean Cc1cc(Br)cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587196917 KH Annotated Clean O=C(O)CN(Cc1nc2cccc(C(F)(F)F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196918 KH Annotated Clean O=C(O)CN(Cc1nc2cc(Cl)c(F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196922 KH Annotated Clean CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CC(=O)N(C)C)[nH]c3cc21 ZINC000587197087 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)nc1-2 ZINC000587202219 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)nc1-2 ZINC000587202224 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202319 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202320 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202321 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202322 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202500 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202503 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202508 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202512 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202581 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202582 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202583 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202584 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587202703 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587202712 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587202715 KH Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587202718 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202898 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202899 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202900 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202903 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202915 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202917 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202919 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202920 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)cc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202921 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)cc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202922 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)cc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202923 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)cc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202925 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202969 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202972 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202973 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202974 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203201 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203202 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203203 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203204 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203223 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203227 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203228 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203229 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203647 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203648 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203649 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203650 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203661 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cc(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203662 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203663 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203664 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203669 KH Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203670 KH Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203671 KH Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203672 KH Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Br)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203706 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Br)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203707 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Br)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203709 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Br)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203710 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204131 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204132 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204133 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204134 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204135 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204136 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204137 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204138 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204169 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204170 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204171 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204172 KH Annotated Anodyne O=C1COc2cc3[nH]c([C@@H](CC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)nc3cc2N1 ZINC000587204183 KH Annotated Anodyne O=C1COc2cc3[nH]c([C@H](CC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)nc3cc2N1 ZINC000587204187 KH Annotated Anodyne CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587204288 KH Annotated Bother CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587204289 KH Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204402 KH Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204405 KH Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204407 KH Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204410 KH Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204443 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204451 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204453 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204454 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204466 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204468 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204470 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204472 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204474 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204476 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204479 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204482 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204537 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204539 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Br)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204542 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Br)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204544 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204614 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204618 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204764 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204765 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204822 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204823 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204824 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204825 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204971 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204972 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204973 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204974 KH Annotated Anodyne CCOC(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587205032 KH Annotated Anodyne CCOC(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587205037 KH Annotated Anodyne CCOC(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587205038 KH Annotated Anodyne CCOC(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587205039 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205065 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205068 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205070 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205073 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205078 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205079 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Br)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205080 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Br)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205082 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(I)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205233 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(I)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205234 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(I)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205235 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(I)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205236 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(C)=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205239 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(C)=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205240 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(C)=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205241 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(C)=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205242 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205251 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205252 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205253 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205254 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205323 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205324 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205325 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205326 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205335 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205336 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205337 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205338 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Cl)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205349 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Cl)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205350 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(Cl)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205351 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(Cl)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205352 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205363 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205364 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205365 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(Cl)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205366 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205371 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)c(F)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205372 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(F)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205373 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)c(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205374 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205722 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205725 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205727 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205730 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)nc(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205736 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)nc(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205742 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)nc(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205743 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)nc(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205745 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587205753 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587205758 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205775 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205778 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205779 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205780 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205794 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205795 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205797 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205799 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205810 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205812 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205814 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205816 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206107 KH Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206115 KH Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206117 KH Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206119 KH Annotated Mild CCOC(=O)Cc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587206603 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@@H](C)CC)[nH]c2c1 ZINC000587206605 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587206606 KH Annotated Anodyne CCOC(=O)Cc1ccc2nc(CCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)[nH]c2c1 ZINC000587206608 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206865 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206867 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(Cl)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206870 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206873 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206880 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206881 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206884 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206888 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206914 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206919 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206922 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206925 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207058 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(Br)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207060 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207064 KH Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(Br)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207067 KH 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(cccc5n3)C(=O)c3ccccc3-4)[C@@]2(C)[C@@]12CO2 ZINC000587208534 KH Annotated Anodyne O=C(O)Cc1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2cccc3c2c1-c1ccccc1C3=O ZINC000587208873 KH 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)c3nc4cccc5c4c(c3C[C@H]12)CC5 ZINC000587215474 KH 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]1Cc1c2nc2cccc3c2c1CC3 ZINC000587215476 KH 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]1Cc1c2nc2cccc3c2c1CC3 ZINC000587215478 KH 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)c3nc4cccc5c4c(c3C[C@@H]12)CC5 ZINC000587215482 KH Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@H]1CC[C@@H]2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587215927 KH Annotated Anodyne C[C@@]12Cc3c(nc4cccc5c4c3CC5)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]12 ZINC000587215929 KH Annotated Anodyne C[C@@]12Cc3c(nc4cccc5c4c3CC5)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]12 ZINC000587215932 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@@H](CCC4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@H]1CC[C@@H]2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587215934 KH Annotated Anodyne O[C@H]1[C@H](O)CO[C@@H](O[C@@H](CCc2ccccc2)Cc2nc3cccc4c3c(c2Cc2ccccc2)CC4)[C@@H]1O ZINC000587216483 KH Annotated Anodyne CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)c1ccc(C)cc1 ZINC000587216633 KH Annotated Anodyne CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)c1ccc(C)cc1 ZINC000587216634 KH Annotated Anodyne COc1cc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)ccc1OCC(=O)NC(C)C ZINC000587218523 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587220154 KH Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587220158 KH Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1 ZINC000587220540 KH Annotated Reactive N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1 ZINC000587220542 KH Annotated Reactive N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1 ZINC000587220544 KH Annotated Reactive N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1 ZINC000587220546 KH Annotated Reactive CN(C)S(=O)(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587221596 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587221597 KH Annotated Anodyne C[C@H](Oc1ccccc1)C(=O)NCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587226256 KH Annotated Anodyne C[C@@H](Oc1ccccc1)C(=O)NCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587226260 KH Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587226958 KH Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CNC(=O)CNC(=O)OCc5ccccc5)[nH]c4c3)o2)cc1 ZINC000587227035 KH Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 ZINC000587227039 KH Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 ZINC000587227047 KH Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587227453 KH Annotated Anodyne COC(=O)c1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000587227577 KH Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587227701 KH Annotated Anodyne O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 ZINC000587227758 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCNC(=O)OCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587227976 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCNC(=O)OCc3ccccc3)nc1-2 ZINC000587228041 KH Annotated Anodyne CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)cc1 ZINC000587228222 KH Annotated Anodyne CCOC(=O)Nc1ccc(C(=O)NCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000587228675 KH Annotated Anodyne CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1 ZINC000587228853 KH Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587230143 KH Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587230145 KH Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587230146 KH Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587230147 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587230170 KH Annotated Clean CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 ZINC000587230200 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587230257 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(OC(F)(F)F)c2[nH]1 ZINC000587230258 KH Annotated Anodyne Cc1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1 ZINC000587230304 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Br)cnc(Cl)c2[nH]1 ZINC000587230316 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(F)cc2[nH]1 ZINC000587230318 KH Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 ZINC000587230585 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 ZINC000587230617 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587230644 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 ZINC000587230658 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000587230676 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)c(F)c(F)c2[nH]1 ZINC000587230680 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc3c(c2[nH]1)CCCC3 ZINC000587230840 KH Annotated Anodyne Cc1cc(Cl)cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587230909 KH Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1 ZINC000587231060 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(F)(F)F)c2[nH]1 ZINC000587231074 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c(F)c2[nH]1 ZINC000587231101 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(OC(F)(F)F)cc2[nH]1 ZINC000587231118 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(Br)c2[nH]1 ZINC000587231181 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(F)c2[nH]1 ZINC000587231216 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(F)c2[nH]1 ZINC000587231307 KH Annotated Anodyne CC(C)Oc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587231539 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 ZINC000587231546 KH Annotated Mild COc1ccc(NS(=O)(=O)c2ccc3nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c3c2)cc1 ZINC000587231549 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(F)c(F)c2[nH]1 ZINC000587231645 KH Annotated Anodyne Cc1cc(Br)cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587231657 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(F)c(Br)c2[nH]1 ZINC000587231691 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 ZINC000587231692 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c3cccnc3c3ncccc3c2[nH]1 ZINC000587231822 KH Annotated Bother CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(Br)c2[nH]1 ZINC000587231842 KH Annotated Anodyne Cc1ccc2c(ccc3nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c32)n1 ZINC000587231869 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)c(Br)cnc2[nH]1 ZINC000587231872 KH Annotated Anodyne Cc1c(Br)ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587231898 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)c(F)cc2[nH]1 ZINC000587231899 KH Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000587231903 KH Annotated Anodyne Cc1c(Cl)ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587231905 KH Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 ZINC000587232084 KH Annotated Anodyne CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(C2CC2)n1 ZINC000587232373 KH Annotated Anodyne CC(=O)NC1(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CCC(C)CC1 ZINC000587234169 KH Annotated Anodyne CNC(=O)[C@H]1C[C@H]1c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587234663 KH Annotated Anodyne CNC(=O)[C@@H]1C[C@H]1c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587234668 KH Annotated Anodyne CNC(=O)[C@H]1C[C@@H]1c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587234670 KH Annotated Anodyne CNC(=O)[C@@H]1C[C@@H]1c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587234671 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(O)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587237050 KH Annotated Anodyne N=c1[nH]cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)nc-2[nH]1 ZINC000587237389 KH Annotated Anodyne Nc1ncnc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)nc12 ZINC000587237949 KH Annotated Anodyne O=C(NC1(c2nc3c(O)nc(O)nc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 ZINC000587238214 KH Annotated Anodyne Nc1nc(O)c2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)[nH]c2n1 ZINC000587238225 KH Annotated Anodyne Cc1cccc(NC(=O)Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1C ZINC000587239710 KH Annotated Anodyne Cc1c(NC(N)=O)cccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587239973 KH Annotated Anodyne NS(=O)(=O)c1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 ZINC000587240250 KH Annotated Anodyne NS(=O)(=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2c1 ZINC000587240785 KH Annotated Anodyne O=C(NC1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 ZINC000587240845 KH Annotated Anodyne CCc1ccccc1NC(=O)c1nc2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2[nH]1 ZINC000587241636 KH Annotated Anodyne CC(=O)Nc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587241790 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCOCCOCCN)[nH]c3cc21 ZINC000587245605 KH Annotated Anodyne COC(=O)Nc1ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cn1 ZINC000587245798 KH Annotated Anodyne COc1ccc2c(c1)CC[C@](N)(c1nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]1)C2 ZINC000587246274 KH Annotated Anodyne COc1ccc2c(c1)CC[C@@](N)(c1nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]1)C2 ZINC000587246277 KH Annotated Anodyne COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]1)C2 ZINC000587246572 KH Annotated Anodyne COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]1)C2 ZINC000587246574 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@]4(N)CCOC4)[nH]c3cc21 ZINC000587248133 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@]4(N)CCOC4)[nH]c3cc21 ZINC000587248134 KH Annotated Anodyne Cc1ccc(CCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1N ZINC000587249402 KH Annotated Anodyne COc1cc(C)c(N)c(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587250476 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCC(=O)c4ccc(N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587251246 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C\c4ccc(N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587251786 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(/C=C/c4ccc(N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587251787 KH Annotated Anodyne Nc1ccc(C(=O)CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000587252337 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(N)nc5ccccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587253236 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cnc(N)nc4O)[nH]c3cc21 ZINC000587254180 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](N)C4COC4)[nH]c3cc21 ZINC000587255462 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4=C(N)C(C)(C)OC4=O)[nH]c3cc21 ZINC000587255610 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)nc(O)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 ZINC000587257190 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(N)ncnc2[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 ZINC000587257205 KH 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](Cc1nc2ncc[nH]c-2n1)C(=O)O ZINC000587257269 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c(N)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 ZINC000587257274 KH 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)N3CCN(CCO)CC3)cc2[nH]1)C(=O)O ZINC000587257300 KH 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](Cc1nc2nc(C#N)c(C#N)nc2[nH]1)C(=O)O ZINC000587257303 KH Annotated Mild CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ncc[nH]c-2n1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257318 KH 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)NN)cc2[nH]1)C(=O)O ZINC000587257404 KH Annotated Reactive CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(O)ncnc2[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 ZINC000587257453 KH 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(N)(=O)=O)c2[nH]1)C(=O)O ZINC000587257454 KH 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(N)(=O)=O)cc2[nH]1)C(=O)O ZINC000587257585 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)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 ZINC000587257673 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(C(=O)NN)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 ZINC000587257729 KH Annotated Reactive CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c[nH]c(=N)[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 ZINC000587257741 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cnnc(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 ZINC000587257745 KH 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(N)ncnc2[nH]1 ZINC000587257856 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2nc(C#N)c(C#N)nc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257880 KH 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)nc(O)nc2[nH]1 ZINC000587257881 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(S(N)(=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 ZINC000587257959 KH 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[nH]c(=N)[nH]c-2n1 ZINC000587257978 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cccc(S(N)(=O)=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 ZINC000587258016 KH 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(N)ncnc2[nH]1)C(=O)O ZINC000587258077 KH 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)ncnc2[nH]1)C(=O)O ZINC000587258131 KH 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](Cc1nc2cnnc(O)c2[nH]1)C(=O)O ZINC000587258163 KH Annotated Anodyne N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587258905 KH Annotated Mild COC(=O)c1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 ZINC000587258920 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2nc(Cl)c[nH]c-2n1 ZINC000587258954 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587258997 KH Annotated Mild CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587259014 KH Annotated Mild COc1cncc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587259045 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 ZINC000587259138 KH Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)CCCNC(=O)OCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587259441 KH Annotated Anodyne COC(=O)CC[C@H](N)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587259696 KH Annotated Anodyne N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cccnc2[nH]1 ZINC000587259722 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 ZINC000587259858 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587259907 KH Annotated Mild NC(=O)c1cccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587259974 KH Annotated Mild Nc1ccnc2[nH]c([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 ZINC000587260023 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587260037 KH Annotated Mild Nc1cc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1N ZINC000587260059 KH Annotated Mild COC(=O)c1ccnc2[nH]c([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 ZINC000587260105 KH Annotated Mild COc1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 ZINC000587260139 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cnccc2[nH]1 ZINC000587260158 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cnc(Cl)[nH]c-2n1 ZINC000587260168 KH Annotated Mild COc1nccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587260312 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 ZINC000587260328 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2c(Cl)ncnc2[nH]1 ZINC000587260379 KH Annotated Mild COC(=O)c1cc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1 ZINC000587260422 KH Annotated Mild COc1cc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1 ZINC000587260428 KH Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccnc(O)c2[nH]1 ZINC000587260434 KH Annotated Mild CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587260437 KH Annotated Mild COc1cc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(OC)c([N+](=O)[O-])c1 ZINC000587260730 KH Annotated Bother Cc1cc(C#Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)ccc1[N+](=O)[O-] ZINC000587261430 KH Annotated Mild COc1cc(OCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)ccc1[N+](=O)[O-] ZINC000587261596 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)nc1-2 ZINC000587262364 KH Annotated Mild CCOC(=O)c1cc(Br)c2[nH]c(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)nc2c1 ZINC000587262589 KH Annotated Bother COc1cc(OCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1[N+](=O)[O-] ZINC000587262591 KH Annotated Bother NC(=O)c1cc(N2CCC(c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)CC2)ccc1[N+](=O)[O-] ZINC000587262895 KH Annotated Bother NC(=O)c1cc(N2CCC(c3nc4c(I)cnc(Cl)c4[nH]3)CC2)ccc1[N+](=O)[O-] ZINC000587263112 KH Annotated Bother Cc1ccc([N+](=O)[O-])c(OCCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587263215 KH Annotated Bother CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5CCN(c6ccc([N+](=O)[O-])c(C(N)=O)c6)CC5)[nH]c4c3)cc2)CC1 ZINC000587263248 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(C4CCN(c5ccc([N+](=O)[O-])c(C(N)=O)c5)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587263577 KH Annotated Bother COC(=O)c1cc(Br)c2[nH]c(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)nc2c1 ZINC000587263589 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc(C4CCN(c5ccc([N+](=O)[O-])c(C(N)=O)c5)CC4)[nH]c3c2)cc1 ZINC000587263645 KH Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587263986 KH Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587263993 KH Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587263995 KH Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587263997 KH Annotated Bother COCCOc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1[N+](=O)[O-] ZINC000587264196 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc1-2 ZINC000587264306 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(Cc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587264649 KH Annotated Bother COCCNc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1[N+](=O)[O-] ZINC000587264730 KH Annotated Bother N#Cc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1C(F)(F)F ZINC000587264891 KH Annotated Mild O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Cl)c(Br)cnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587264904 KH Annotated Bother Cc1cc(C)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000587264913 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(F)c(F)c(F)c(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587264924 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c([N+](=O)[O-])c1 ZINC000587264955 KH Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587265014 KH Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587265019 KH Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587265030 KH Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587265032 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)cc1 ZINC000587265033 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)cc1 ZINC000587265034 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)cc1 ZINC000587265035 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)cc1 ZINC000587265036 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587265380 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Cl)c(Cl)cnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587265387 KH Annotated Bother O=C1c2ccccc2C(=O)c2c1ccc1nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c21 ZINC000587265433 KH Annotated Clean Cc1cc(F)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000587265437 KH Annotated Bother Cc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1C ZINC000587265454 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587265483 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587265484 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587265485 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587265486 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc(Br)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265487 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Br)cnc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265488 KH Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000587265524 KH Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000587265527 KH Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000587265530 KH Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000587265532 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc4ncccc4c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265628 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(I)cnc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265636 KH Annotated Bother Cc1c(F)ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265669 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(F)c(F)c(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265698 KH Annotated Bother CC(C)(C)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2n1 ZINC000587265768 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c([N+](=O)[O-])c1 ZINC000587265795 KH Annotated Bother C=CCc1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265828 KH Annotated Mild O=C(O)c1cc(Br)cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265905 KH Annotated Bother N#Cc1cc(Cl)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000587265978 KH Annotated Mild O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc(I)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266044 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)c(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266057 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc(OC(F)(F)F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266158 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cnc4ccccc4c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266190 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)c(Cl)nc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266301 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)nc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266334 KH Annotated Bother Cc1ccc(C)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 ZINC000587266368 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(C(F)(F)F)cnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266370 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)cc(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266630 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Br)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266670 KH Annotated Bother CSc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266699 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Cl)cnc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266718 KH Annotated Bother Cc1ccc2c(ccc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c32)n1 ZINC000587266732 KH Annotated Bother Cc1c(Br)cnc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 ZINC000587266753 KH Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)cc1 ZINC000587266772 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266803 KH Annotated Bother Cc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1C ZINC000587266838 KH Annotated Bother N#Cc1cc(Br)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000587266863 KH Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1 ZINC000587266867 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1 ZINC000587266869 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1 ZINC000587266871 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1 ZINC000587266872 KH Annotated Bother Cc1nc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2cc1Br ZINC000587266884 KH Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587266898 KH Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587266901 KH Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587266902 KH Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587266903 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(OC(F)(F)F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266997 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc4c(c3[nH]2)CCCC4)c([N+](=O)[O-])c1 ZINC000587267031 KH Annotated Bother Cc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1F ZINC000587267077 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c([N+](=O)[O-])c1 ZINC000587267098 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(I)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267101 KH Annotated Bother CCc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587267246 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587267256 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Br)c(O)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587267279 KH Annotated Bother Nc1ccc(-c2ccc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)cc1N ZINC000587267294 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587267346 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Cl)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267372 KH Annotated Bother COc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1Cl ZINC000587267407 KH Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(C(F)(F)F)ncc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267466 KH Annotated Bother CC(C)Oc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587267474 KH Annotated Bother CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587267683 KH Annotated Bother Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587267762 KH Annotated Bother Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587267764 KH Annotated Bother Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000587268076 KH Annotated Bother Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000587268077 KH Annotated Bother Cc1oc(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)cc1[N+](=O)[O-] ZINC000587269175 KH Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(CCc4cccc([N+](=O)[O-])c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587269473 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)nc1-2 ZINC000587269744 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)nc1-2 ZINC000587270063 KH Annotated Bother CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cn(-c6cccc([N+](=O)[O-])c6)nn5)[nH]c4c3)cc2)CC1 ZINC000587270260 KH Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(COc3ccc([N+](=O)[O-])cc3C=O)nc1-2 ZINC000587270379 KH Annotated Bother O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12 ZINC000587271191 KH Annotated Bother O=C(O)c1cc2[nH]c([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000587272153 KH Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](O)[C@H](O)C(=O)Nc4ccc([N+](=O)[O-])cc4)[nH]c3cc21 ZINC000587272281 KH Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272309 KH 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](Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272310 KH Annotated Reactive CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272432 KH Annotated Reactive CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272433 KH Annotated Reactive O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12 ZINC000587273399 KH Annotated Bother CC(C)CCOc1cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587273887 KH Annotated Bother CCCCCCCCOc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Br ZINC000587274008 KH Annotated Mild CCCCCOc1cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587274331 KH Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274332 KH Annotated Reactive O=C(c1c(CO)oc2cc(Br)cnc12)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000587275644 KH Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc(OCc4ccccc4)c([N+](=O)[O-])c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282245 KH 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)c([N+](=O)[O-])c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282246 KH Annotated Reactive C[C@@]1(c2cccc(N3COc4ccc(Br)cc4C3)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 ZINC000587282835 KH Annotated Anodyne C[C@]1(c2cccc(N3COc4ccc(Br)cc4C3)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 ZINC000587282838 KH Annotated Anodyne CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587283335 KH Annotated Reactive CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587283344 KH Annotated Reactive Cc1c(C=O)c2ccccn2c1[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 ZINC000587284219 KH Annotated Bother Cc1c(C=O)c2ccccn2c1[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 ZINC000587284223 KH Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc4c(c2)Cc2ccccc2-4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284287 KH Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2ccc4c(c2)Cc2ccccc2-4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284292 KH Annotated Reactive Cc1ccccc1-n1c(C)cc([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)c1C ZINC000587284691 KH Annotated Reactive Cc1ccccc1-n1c(C)cc([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)c1C ZINC000587284692 KH Annotated Reactive Nc1c([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)oc2cc([N+](=O)[O-])ccc12 ZINC000587284997 KH Annotated Bother Nc1c([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)oc2cc([N+](=O)[O-])ccc12 ZINC000587285000 KH Annotated Bother Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc2c(c1)CCC2 ZINC000587285188 KH Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc2c(c1)CCC2 ZINC000587285192 KH Annotated Reactive COc1ccc(CCn2c(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)cc1OC ZINC000587286122 KH Annotated Reactive COc1ccc(CCn2c(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)cc1OC ZINC000587286123 KH Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)[C@H](c4cccs4)Nc4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287650 KH 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)[C@@H](c4cccs4)Nc4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287651 KH 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)[C@@H](c4cccs4)Nc4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287652 KH 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)[C@H](c4cccs4)Nc4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287653 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2cccc(SC(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287654 KH Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2cccc(SC(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287659 KH Annotated Reactive Nc1sc2c(c1[C@]1(c3ccc(C(F)(F)F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587288129 KH Annotated Anodyne Nc1sc2c(c1[C@@]1(c3ccc(C(F)(F)F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587288130 KH 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)c4ccc(C(F)(F)F)cc4N[C@@H]2c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288309 KH 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)c4ccc(C(F)(F)F)cc4N[C@H]2c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288310 KH 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)c4ccc(C(F)(F)F)cc4N[C@@H]2c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288311 KH 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)c4ccc(C(F)(F)F)cc4N[C@H]2c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288312 KH Annotated Anodyne CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([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)O1 ZINC000587288396 KH Annotated Reactive CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([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)O1 ZINC000587288397 KH Annotated Reactive COc1cc([C@]2(Cc3nc4ccccc4n3C(F)F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OC)c1OC ZINC000587288460 KH Annotated Anodyne COc1cc([C@@]2(Cc3nc4ccccc4n3C(F)F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OC)c1OC ZINC000587288461 KH 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)cc(C(F)F)n1 ZINC000587288517 KH 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)cc(C(F)F)n1 ZINC000587288520 KH Annotated Anodyne N#Cc1ccc(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)cc1 ZINC000587288865 KH Annotated Mild N#Cc1ccc(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)cc1 ZINC000587288873 KH Annotated Mild CCCS(=O)(=O)Nc1ccc(F)c([C@]2(c3c[nH]c4ncc(Cl)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1F ZINC000587289074 KH Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c([C@@]2(c3c[nH]c4ncc(Cl)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1F ZINC000587289077 KH Annotated Anodyne CCOC(=O)CC[C@]1(c2cccc(SC(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 ZINC000587289340 KH Annotated Anodyne CCOC(=O)CC[C@@]1(c2cccc(SC(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 ZINC000587289343 KH Annotated Anodyne 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)cc1F ZINC000587289414 KH 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)cc1F ZINC000587289419 KH Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2nc4ccccc4n2C(F)F)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289547 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2nc4ccccc4n2C(F)F)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289548 KH Annotated Anodyne Nc1sc2c(c1[C@]1(c3ccc(OC(F)F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587289553 KH Annotated Anodyne Nc1sc2c(c1[C@@]1(c3ccc(OC(F)F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587289554 KH Annotated Anodyne Cc1c(Br)cncc1[C@]1(c2ccc(OC(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289958 KH Annotated Anodyne Cc1c(Br)cncc1[C@@]1(c2ccc(OC(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289961 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@@H]2c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290144 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@@H]2c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290148 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@H]2c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290151 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@H]2c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290153 KH Annotated Anodyne CCCC(=O)O[C@]1([C@@]2(COC(C)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000587290318 KH Annotated Mild CCCC(=O)O[C@]1([C@]2(COC(C)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000587290322 KH Annotated Mild C[C@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290361 KH Annotated Bother C[C@@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290362 KH Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4ccccc4COc4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290476 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4COc4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290479 KH Annotated Anodyne Cc1cc([C@@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587290491 KH Annotated Mild Cc1cc([C@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000587290495 KH Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(Oc4ccc(F)cc4)=C(C(F)(F)F)Oc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291323 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(Oc4ccc(F)cc4)=C(C(F)(F)F)Oc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291324 KH 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(F)cc1 ZINC000587291567 KH 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(F)cc1 ZINC000587291571 KH Annotated Reactive Cc1cccc(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 ZINC000587291629 KH Annotated Anodyne Cc1cccc(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 ZINC000587291630 KH Annotated Anodyne CSc1cccc([C@@]2(c3cc(F)ccc3F)Oc3cc(O[C@@H]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 ZINC000587291985 KH Annotated Anodyne CSc1cccc([C@]2(c3cc(F)ccc3F)Oc3cc(O[C@@H]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 ZINC000587291986 KH Annotated Anodyne COc1ccc([C@]2(COC(=O)c3cc(C4CC4)nc4onc(C)c34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F ZINC000587292075 KH Annotated Anodyne COc1ccc([C@@]2(COC(=O)c3cc(C4CC4)nc4onc(C)c34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F ZINC000587292079 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2F)(c2ccccc2Br)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292383 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccc2F)(c2ccccc2Br)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292386 KH 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-c1ccccc1F ZINC000587292396 KH 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-c1ccccc1F ZINC000587292398 KH Annotated Reactive CC(=O)Oc1cc2c(s1)CCN([C@H](c1ccccc1F)[C@@]1(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2 ZINC000587292933 KH Annotated Anodyne CC(=O)Oc1cc2c(s1)CCN([C@@H](c1ccccc1F)[C@]1(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2 ZINC000587292934 KH Annotated Anodyne CC(=O)Oc1cc2c(s1)CCN([C@H](c1ccccc1F)[C@]1(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2 ZINC000587292935 KH Annotated Anodyne CC(=O)Oc1cc2c(s1)CCN([C@@H](c1ccccc1F)[C@@]1(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2 ZINC000587292937 KH Annotated Anodyne CCN(C[C@@]1(Cc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccccc1C ZINC000587293084 KH Annotated Anodyne CCN(C[C@]1(Cc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccccc1C ZINC000587293085 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCSc2ccccn2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293501 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCSc2ccccn2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293502 KH 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-])ccc2Sc2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293730 KH 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-])ccc2Sc2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293734 KH Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCCC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293853 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCCC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293854 KH Annotated Anodyne CCOc1ccc(C=Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1 ZINC000587294084 KH Annotated Mild CCOc1ccc(C=Nc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1 ZINC000587294086 KH Annotated Mild CCN(CC)c1ccc2c(c1)OC1=C(C#N)[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 ZINC000587294371 KH Annotated Reactive CCN(CC)c1ccc2c(c1)OC1=C(C#N)[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 ZINC000587294374 KH Annotated Reactive Cc1c(CN=O)c2ccccn2c1[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294616 KH Annotated Anodyne Cc1c(CN=O)c2ccccn2c1[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294620 KH Annotated Anodyne Nc1sc2c(c1[C@]1(c3cccc(F)c3)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 ZINC000587294744 KH Annotated Anodyne Nc1sc2c(c1[C@@]1(c3cccc(F)c3)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 ZINC000587294745 KH Annotated Anodyne C[C@@H](CN(C)C)[C@]1(c2cccc(OCc3ccccc3)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 ZINC000587294904 KH Annotated Anodyne C[C@H](CN(C)C)[C@@]1(c2cccc(OCc3ccccc3)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 ZINC000587294908 KH Annotated Anodyne C[C@@H](CN(C)C)[C@@]1(c2cccc(OCc3ccccc3)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 ZINC000587294911 KH Annotated Anodyne C[C@H](CN(C)C)[C@]1(c2cccc(OCc3ccccc3)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 ZINC000587294913 KH Annotated Anodyne Nc1sc2c(c1[C@]1(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587294989 KH Annotated Anodyne Nc1sc2c(c1[C@@]1(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587294993 KH 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-c1cccc(F)c1 ZINC000587295507 KH 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(F)c1 ZINC000587295509 KH Annotated Reactive O=C(N[C@@H](Cc1ccc(F)cc1)[C@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OCc1ccccc1 ZINC000587296018 KH Annotated Reactive O=C(N[C@@H](Cc1ccc(F)cc1)[C@@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OCc1ccccc1 ZINC000587296020 KH Annotated Reactive CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCC[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296396 KH Annotated Mild CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296397 KH Annotated Mild CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296398 KH Annotated Mild CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCC[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296399 KH Annotated Mild CCCCCCCCC[C@]1(CC(=O)N[C@H]2CCCCC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296603 KH Annotated Mild CCCCCCCCC[C@@]1(CC(=O)N[C@@H]2CCCCC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296605 KH Annotated Mild CCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCCCC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296607 KH Annotated Mild CCCCCCCCC[C@]1(CC(=O)N[C@@H]2CCCCC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296608 KH Annotated Mild Cc1ccc(-n2c(C)cc([C@]3(CC#N)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)cc1C ZINC000587297065 KH Annotated Mild Cc1ccc(-n2c(C)cc([C@@]3(CC#N)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)cc1C ZINC000587297068 KH Annotated Mild CCc1ccc(-n2c(C)cc([C@]3(CC#N)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)cc1 ZINC000587297415 KH Annotated Mild CCc1ccc(-n2c(C)cc([C@@]3(CC#N)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)cc1 ZINC000587297416 KH Annotated Mild C[C@@H](n1c(C#N)nc2ccccc21)[C@]1(c2ccc3c(c2)CCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298987 KH Annotated Mild C[C@@H](n1c(C#N)nc2ccccc21)[C@@]1(c2ccc3c(c2)CCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298991 KH Annotated Mild C[C@H](n1c(C#N)nc2ccccc21)[C@@]1(c2ccc3c(c2)CCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298996 KH Annotated Mild C[C@H](n1c(C#N)nc2ccccc21)[C@]1(c2ccc3c(c2)CCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298999 KH Annotated Mild O=C(O)[C@@H]1[C@@H]2CC[C@@]3(C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299069 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H]2CC[C@]3(C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299071 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H]2CC[C@]3(C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299072 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H]2CC[C@@]3(C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299073 KH Annotated Anodyne CCc1cc2c(n1Cc1ccccc1)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 ZINC000587300108 KH Annotated Anodyne CCc1cc2c(n1Cc1ccccc1)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 ZINC000587300109 KH Annotated Anodyne C=CN1CC[C@H]([C@]2(c3cc(-c4ccccc4)nc4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587300539 KH Annotated Anodyne C=CN1CC[C@H]([C@@]2(c3cc(-c4ccccc4)nc4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587300886 KH Annotated Anodyne C=CN1CC[C@@H]([C@@]2(c3cc(-c4ccccc4)nc4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587300887 KH Annotated Anodyne C=CN1CC[C@@H]([C@]2(c3cc(-c4ccccc4)nc4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587300890 KH Annotated Anodyne COc1cc([C@H]2Oc3cc(C)c(C)cc3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587301026 KH Annotated Anodyne COc1cc([C@H]2Oc3cc(C)c(C)cc3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587301033 KH Annotated Anodyne COc1cc([C@@H]2Oc3cc(C)c(C)cc3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587301039 KH Annotated Anodyne COc1cc([C@@H]2Oc3cc(C)c(C)cc3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)ccc1N1CCCC1 ZINC000587301040 KH Annotated Anodyne Cc1cccc(Oc2nc3ccccn3c2[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)c1C ZINC000587301076 KH Annotated Anodyne Cc1cccc(Oc2nc3ccccn3c2[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)c1C ZINC000587301085 KH Annotated Anodyne O=C(O)[C@@H]1[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 ZINC000587301830 KH Annotated Anodyne O=C(O)[C@@H]1[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 ZINC000587301831 KH Annotated Anodyne O=C(O)[C@@H]1[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 ZINC000587301832 KH Annotated Anodyne O=C(O)[C@@H]1[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 ZINC000587301833 KH 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)[C@H](c4ccc(N5CCCC5)c(O)c4)Oc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301919 KH 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)[C@@H](c4ccc(N5CCCC5)c(O)c4)Oc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301929 KH 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)[C@H](c4ccc(N5CCCC5)c(O)c4)Oc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301934 KH 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)[C@@H](c4ccc(N5CCCC5)c(O)c4)Oc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301938 KH Annotated Anodyne Cc1cc2c(cc1C)C(=O)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302027 KH Annotated Anodyne Cc1cc2c(cc1C)C(=O)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302032 KH Annotated Anodyne Cc1cc2c(cc1C)C(=O)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302035 KH Annotated Anodyne Cc1cc2c(cc1C)C(=O)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302038 KH Annotated Anodyne Cc1cc(CN2CCCC[C@@H]2C)c(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587302175 KH Annotated Anodyne Cc1cc(CN2CCCC[C@H]2C)c(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587302180 KH Annotated Anodyne Cc1cc(CN2CCCC[C@@H]2C)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587302183 KH Annotated Anodyne Cc1cc(CN2CCCC[C@H]2C)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587302185 KH Annotated Anodyne CC[C@](Cc1ccccc1)(N(C)C)[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302909 KH Annotated Anodyne CC[C@@](Cc1ccccc1)(N(C)C)[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302910 KH Annotated Anodyne CC[C@](Cc1ccccc1)(N(C)C)[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302911 KH Annotated Anodyne CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1[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 ZINC000587303090 KH Annotated Anodyne CC[C@@](Cc1ccccc1)(N(C)C)[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303091 KH Annotated Anodyne CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@H]1[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 ZINC000587303092 KH Annotated Anodyne CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1[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 ZINC000587303095 KH Annotated Anodyne CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@H]1[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 ZINC000587303098 KH Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[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@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000587303817 KH Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[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@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000587303820 KH Annotated Anodyne COc1cc([C@@H]2Oc3cc(C)c(C)cc3C(=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 ZINC000587304105 KH Annotated Anodyne COc1cc([C@H]2Oc3cc(C)c(C)cc3C(=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 ZINC000587304106 KH Annotated Anodyne COc1cc([C@@H]2Oc3cc(C)c(C)cc3C(=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 ZINC000587304107 KH Annotated Anodyne COc1cc([C@H]2Oc3cc(C)c(C)cc3C(=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 ZINC000587304108 KH Annotated Anodyne CCO[C@H](CN1CCN(C[C@@H](C)[C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1)c1ccccc1 ZINC000587304134 KH Annotated Anodyne CCO[C@H](CN1CCN(C[C@H](C)[C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1)c1ccccc1 ZINC000587304137 KH Annotated Anodyne CCO[C@H](CN1CCN(C[C@@H](C)[C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1)c1ccccc1 ZINC000587304139 KH Annotated Anodyne CCO[C@H](CN1CCN(C[C@H](C)[C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1)c1ccccc1 ZINC000587304141 KH Annotated Anodyne CCOC(=O)C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587305821 KH Annotated Anodyne CCOC(=O)C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587305823 KH Annotated Anodyne CCOC(=O)C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587305826 KH Annotated Anodyne CCOC(=O)C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587305828 KH Annotated Anodyne CN1c2ccccc2[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)c2cc3c(cc21)c(=O)c1ccccc1n3C ZINC000587306259 KH Annotated Bother CN1c2ccccc2[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)c2cc3c(cc21)c(=O)c1ccccc1n3C ZINC000587306262 KH Annotated Bother CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[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]32)C1 ZINC000587307092 KH Annotated Mild CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[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]32)C1 ZINC000587307100 KH Annotated Mild CCCCC(=O)O[C@]1([C@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000587307449 KH Annotated Mild CCCCC(=O)O[C@]1([C@@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000587307456 KH Annotated Mild Cc1ccccc1[C@]1([C@@H]2CCC[C@H](C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587310463 KH Annotated Anodyne Cc1ccccc1[C@]1([C@H]2CCC[C@@H](C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587310465 KH Annotated Anodyne Cc1ccccc1[C@]1([C@H]2CCC[C@H](C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587310467 KH Annotated Anodyne Cc1ccccc1[C@]1([C@@H]2CCC[C@@H](C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587310469 KH Annotated Anodyne C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CCC2=O)C[C@]1(CC4)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587311881 KH Annotated Anodyne C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CCC2=O)C[C@@]1(CC4)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587311884 KH Annotated Anodyne C[C@]12CC[C@@H]3C4=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)CC(=O)CC4 ZINC000587311956 KH Annotated Anodyne C[C@]12CC[C@@H]3C4=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)CC(=O)CC4 ZINC000587311958 KH Annotated Anodyne C[C@]12CCC3=C4CCC(=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 ZINC000587312098 KH Annotated Mild C[C@]12CCC3=C4CCC(=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 ZINC000587312099 KH Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4cc5c(cc42)-c2ccccc2CC5)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312390 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4cc5c(cc42)-c2ccccc2CC5)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312391 KH Annotated Anodyne C[C@]1(CSc2nc3cc(Cl)c4cccnc4c3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312499 KH Annotated Anodyne C[C@@]1(CSc2nc3cc(Cl)c4cccnc4c3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312500 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2nnnn2-c2ccccc2)(c2cccc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312501 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2nnnn2-c2ccccc2)(c2cccc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312502 KH Annotated Anodyne Cc1c(O[C@@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c1oc(=O)c1ccccc12 ZINC000587312643 KH Annotated Bother Cc1c(O[C@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c1oc(=O)c1ccccc12 ZINC000587312646 KH Annotated Bother Cc1c(O[C@@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c1oc(=O)c1ccccc12 ZINC000587312648 KH Annotated Bother Cc1c(O[C@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c1oc(=O)c1ccccc12 ZINC000587312650 KH Annotated Bother C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@]3(CCCCC)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]1C2 ZINC000587312843 KH Annotated Mild C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@]3(CCCCC)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]1C2 ZINC000587312847 KH Annotated Mild C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@]3(CCCCC)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]1C2 ZINC000587312852 KH Annotated Mild C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@]3(CCCCC)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]1C2 ZINC000587312853 KH Annotated Mild C[C@]12C=CC(=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 ZINC000587312902 KH Annotated Mild C[C@]12C=CC(=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 ZINC000587312906 KH Annotated Mild C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[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 ZINC000587313010 KH Annotated Anodyne C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[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 ZINC000587313026 KH Annotated Anodyne COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=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)cc1 ZINC000587313093 KH Annotated Anodyne COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=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)cc1 ZINC000587313094 KH Annotated Anodyne COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=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)cc1 ZINC000587313095 KH Annotated Anodyne COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=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)cc1 ZINC000587313096 KH Annotated Anodyne CCOP(=O)(OCC)c1ccc(-c2nc(N)sc2[C@@]2(C(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587313133 KH Annotated Anodyne CCOP(=O)(OCC)c1ccc(-c2nc(N)sc2[C@]2(C(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587313137 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Sc4ccccn4)c([N+](=O)[O-])c2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314030 KH Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Sc4ccccn4)c([N+](=O)[O-])c2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314036 KH Annotated Bother C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1C[C@H]1O[C@]12[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 ZINC000587314205 KH Annotated Anodyne C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1C[C@H]1O[C@]12[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 ZINC000587314211 KH Annotated Anodyne C[C@]1([C@@]23O[C@@H]2C[C@@H]2[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314216 KH Annotated Anodyne C[C@]1([C@@]23O[C@@H]2C[C@H]2[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314218 KH Annotated Anodyne C[C@H]1COC2=C1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c2ccc2c1CCCC2(C)C ZINC000587314494 KH Annotated Anodyne C[C@H]1COC2=C1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c2ccc2c1CCCC2(C)C ZINC000587314497 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2nnc(-c4ccco4)o2)(c2ccc4c(c2)CCC4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314606 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2nnc(-c4ccco4)o2)(c2ccc4c(c2)CCC4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314610 KH Annotated Anodyne C[C@]12CC[C@@H](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 ZINC000587314642 KH Annotated Anodyne C[C@]12CC[C@@H](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 ZINC000587314646 KH Annotated Anodyne Cc1nc(SC[C@@]2(c3ccc4c(c3)CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[nH]c1C ZINC000587314710 KH Annotated Anodyne Cc1nc(SC[C@]2(c3ccc4c(c3)CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[nH]c1C ZINC000587314715 KH Annotated Anodyne CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@]3(C[C@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587314755 KH Annotated Clean CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@@]3(C[C@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587314760 KH Annotated Clean CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@@]3(C[C@@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587314763 KH Annotated Clean CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@]3(C[C@@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587314764 KH Annotated Clean C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](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 ZINC000587314855 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](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 ZINC000587314857 KH Annotated Anodyne C[C@]12CC[C@H](O)CC1=CC[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 ZINC000587314859 KH Annotated Anodyne C[C@]12CC[C@@H](O)CC1=CC[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 ZINC000587314861 KH Annotated Anodyne C[C@]12CC[C@H](O)CC1=CC[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 ZINC000587314863 KH Annotated Anodyne C[C@]12CC[C@H](O)CC1=CC[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 ZINC000587314864 KH Annotated Anodyne C[C@]12CC[C@@H](O)CC1=CC[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 ZINC000587314866 KH Annotated Anodyne C[C@]12CC[C@@H](O)CC1=CC[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 ZINC000587314868 KH Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(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 ZINC000587314902 KH Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(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 ZINC000587314903 KH Annotated Mild C=C[C@@]1(C)C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 ZINC000587315346 KH Annotated Mild C=C[C@@]1(C)C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 ZINC000587315348 KH Annotated Mild C=C[C@@]1(C)C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 ZINC000587315350 KH Annotated Mild C=C[C@@]1(C)C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 ZINC000587315352 KH Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H]1O[C@]12[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 ZINC000587315474 KH Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H]1O[C@]12[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 ZINC000587315476 KH Annotated Mild C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[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 ZINC000587315527 KH Annotated Anodyne C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[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 ZINC000587315529 KH Annotated Anodyne CC[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]32)[C@@H](C)[C@@H]1O ZINC000587315561 KH Annotated Anodyne CC[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CC[C@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]32)[C@@H](C)[C@@H]1O ZINC000587315563 KH Annotated Anodyne C[C@]12CC[C@@H]3c4ccc(O)c(O)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 ZINC000587315640 KH Annotated Clean C[C@]12CC[C@@H]3c4ccc(O)c(O)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 ZINC000587315642 KH Annotated Clean C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(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 ZINC000587315689 KH 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@@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 ZINC000587315690 KH Annotated Anodyne O=Cc1ccc(-c2ccc(C3=S=C([C@@H]4Oc5cc(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=C3)s2)s1 ZINC000587315770 KH Annotated Clean O=Cc1ccc(-c2ccc(C3=S=C([C@H]4Oc5cc(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=C3)s2)s1 ZINC000587315788 KH Annotated Clean 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)n1CCc1cccs1 ZINC000587315910 KH 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)n1CCc1cccs1 ZINC000587315920 KH Annotated Reactive CCC[C@@]1([C@@H](CC)Sc2ccoc2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316408 KH Annotated Anodyne CCC[C@]1([C@@H](CC)Sc2ccoc2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316420 KH Annotated Anodyne CCC[C@]1([C@H](CC)Sc2ccoc2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316422 KH Annotated Anodyne CCC[C@@]1([C@H](CC)Sc2ccoc2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316425 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2sc(N4CCCCC4)nc2-c2cccs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316674 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2sc(N4CCCCC4)nc2-c2cccs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316675 KH 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-])ccc2SC2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316759 KH 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-])ccc2SC2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316762 KH Annotated Bother COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587316889 KH Annotated Anodyne COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587316893 KH Annotated Anodyne C[C@H]1CCc2c(sc(N)c2[C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317512 KH Annotated Anodyne C[C@@H]1CCc2c(sc(N)c2[C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317559 KH Annotated Anodyne C[C@H]1CCc2c(sc(N)c2[C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317562 KH Annotated Anodyne C[C@@H]1CCc2c(sc(N)c2[C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317566 KH Annotated Anodyne C[C@@]1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317887 KH Annotated Mild C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=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 ZINC000587317890 KH Annotated Mild C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[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 ZINC000587317892 KH Annotated Mild C[C@@]1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317894 KH Annotated Mild COc1cc(OC)cc([C@]2(c3c(N)sc4c3CC[C@H](C)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)c1 ZINC000587318061 KH Annotated Anodyne COc1cc(OC)cc([C@@]2(c3c(N)sc4c3CC[C@H](C)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)c1 ZINC000587318064 KH Annotated Anodyne COc1cc(OC)cc([C@]2(c3c(N)sc4c3CC[C@@H](C)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)c1 ZINC000587318067 KH Annotated Anodyne COc1cc(OC)cc([C@@]2(c3c(N)sc4c3CC[C@@H](C)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)c1 ZINC000587318069 KH Annotated Anodyne O=C(O)CCC(=O)Nc1nnc(SC[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)s1 ZINC000587318154 KH Annotated Anodyne O=C(O)CCC(=O)Nc1nnc(SC[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)s1 ZINC000587318161 KH 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@@]2(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 ZINC000587318246 KH 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@@]2(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 ZINC000587318251 KH 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@@]2(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 ZINC000587318257 KH 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@@]2(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 ZINC000587318262 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](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 ZINC000587318312 KH Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](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 ZINC000587318319 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](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 ZINC000587318324 KH Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](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 ZINC000587318328 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](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 ZINC000587318332 KH Annotated Anodyne CCCOc1ccn2c([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)cc(-c3ccccc3S(C)(=O)=O)c2c1 ZINC000587318466 KH Annotated Anodyne CCCOc1ccn2c([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)cc(-c3ccccc3S(C)(=O)=O)c2c1 ZINC000587318467 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccc5ccccc5c4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318801 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4ccc5ccccc5c4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318804 KH 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)n1Cc1cccs1 ZINC000587318884 KH 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)n1Cc1cccs1 ZINC000587318886 KH Annotated Reactive COc1cccc([C@@]2(c3c(N)sc4c3CC[C@@H](C)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)c1OC ZINC000587319116 KH Annotated Anodyne COc1cccc([C@]2(c3c(N)sc4c3CC[C@@H](C)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)c1OC ZINC000587319122 KH Annotated Anodyne COc1cccc([C@]2(c3c(N)sc4c3CC[C@H](C)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)c1OC ZINC000587319128 KH Annotated Anodyne COc1cccc([C@@]2(c3c(N)sc4c3CC[C@H](C)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)c1OC ZINC000587319131 KH Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[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 ZINC000587319274 KH Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[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 ZINC000587319280 KH Annotated Mild CCCCC[C@@]1(CC[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319355 KH Annotated Anodyne CCCCC[C@@]1(CC[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319361 KH Annotated Anodyne CCCCC[C@]1(CC[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319365 KH Annotated Anodyne CCCCC[C@]1(CC[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319370 KH Annotated Anodyne Cc1ccc(C)c(Nc2nc(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1 ZINC000587319518 KH Annotated Anodyne Cc1ccc(C)c(Nc2nc(C)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1 ZINC000587319520 KH Annotated Anodyne Cc1cccc([C@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587319640 KH Annotated Anodyne Cc1cccc([C@@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587319641 KH Annotated Anodyne CCCCCc1cc2c(s1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320677 KH Annotated Anodyne CC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(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)[C@H]2CCC(=O)C=C12 ZINC000587320725 KH Annotated Mild CC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(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)[C@H]2CCC(=O)C=C12 ZINC000587320727 KH Annotated Mild C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(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 ZINC000587320788 KH Annotated Mild C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(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 ZINC000587320789 KH Annotated Mild C[C@H]1CCC[C@@]2(CCC/C=C/c3cc(O)cc(O)c3C(=O)O1)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 ZINC000587320892 KH Annotated Anodyne C[C@H]1CCC[C@]2(CCC/C=C/c3cc(O)cc(O)c3C(=O)O1)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 ZINC000587320901 KH Annotated Anodyne CCCCCc1cc2c(s1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587321114 KH Annotated Anodyne CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](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 ZINC000587321562 KH Annotated Anodyne CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](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 ZINC000587321565 KH Annotated Anodyne N#C[C@H](c1nc2ccccc2s1)[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 ZINC000587321814 KH Annotated Mild N#C[C@@H](c1nc2ccccc2s1)[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 ZINC000587321817 KH Annotated Mild N#C[C@H](c1nc2ccccc2s1)[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 ZINC000587321822 KH Annotated Mild N#C[C@@H](c1nc2ccccc2s1)[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 ZINC000587321826 KH 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(C)c1 ZINC000587321937 KH 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(C)c1 ZINC000587321941 KH Annotated Anodyne Cc1cccc([C@@]2(c3c(N)sc4c3CC[C@@H](C)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)c1 ZINC000587321970 KH Annotated Anodyne Cc1cccc([C@]2(c3c(N)sc4c3CC[C@H](C)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)c1 ZINC000587321971 KH Annotated Anodyne Cc1cccc([C@]2(c3c(N)sc4c3CC[C@@H](C)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)c1 ZINC000587321972 KH Annotated Anodyne Cc1cccc([C@@]2(c3c(N)sc4c3CC[C@H](C)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)c1 ZINC000587321973 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4c(O)cc(O)cc4Oc4ccc5ccccc5c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322050 KH Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4c(O)cc(O)cc4Oc4ccc5ccccc5c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322052 KH Annotated Anodyne COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc([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)ccc32)cc1)C(=O)OC ZINC000587322727 KH Annotated Anodyne COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc([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)ccc32)cc1)C(=O)OC ZINC000587322730 KH Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@]2(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 ZINC000587322903 KH Annotated Anodyne C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(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 ZINC000587322909 KH Annotated Anodyne C[C@]1([C@]2(O)CC[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 ZINC000587322912 KH Annotated Anodyne C[C@]1([C@]2(O)CC[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 ZINC000587322914 KH Annotated Anodyne COc1ccc([C@@]2(c3c(N)sc4c3CC[C@H](C)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)cc1 ZINC000587323078 KH Annotated Anodyne COc1ccc([C@]2(c3c(N)sc4c3CC[C@@H](C)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)cc1 ZINC000587323080 KH Annotated Anodyne COc1ccc([C@@]2(c3c(N)sc4c3CC[C@@H](C)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)cc1 ZINC000587323084 KH Annotated Anodyne COc1ccc([C@]2(c3c(N)sc4c3CC[C@H](C)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)cc1 ZINC000587323086 KH 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)CCC2 ZINC000587323240 KH 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)CCC2 ZINC000587323243 KH Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587324532 KH Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587324533 KH Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587324534 KH Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000587324535 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328982 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328983 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328984 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587328985 KH Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587330516 KH Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587330518 KH Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587330519 KH Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587330520 KH Annotated Anodyne C#CCNC(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc21 ZINC000587331924 KH Annotated Mild C#CCNC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc21 ZINC000587331927 KH Annotated Mild C#CCNC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Cl)ccc21 ZINC000587331932 KH Annotated Mild C#CCNC(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Cl)ccc21 ZINC000587331933 KH Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(C)nc21 ZINC000587334531 KH Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(C)nc21 ZINC000587334538 KH Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(C)nc21 ZINC000587334541 KH Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(C)nc21 ZINC000587334545 KH Annotated Mild CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C3=O ZINC000587334651 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C3=O ZINC000587334653 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C3=O ZINC000587334656 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C3=O ZINC000587334659 KH Annotated Anodyne COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587335078 KH Annotated Anodyne COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587335097 KH Annotated Anodyne COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587335102 KH Annotated Anodyne COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587335111 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587336593 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587336601 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587336608 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587336609 KH Annotated Anodyne O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587338315 KH Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587338318 KH Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587338321 KH Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587338322 KH Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587340224 KH Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587340226 KH Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587340230 KH Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O ZINC000587340234 KH Annotated Clean COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587340868 KH Annotated Anodyne COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587340871 KH Annotated Anodyne COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587340873 KH Annotated Anodyne COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587340876 KH Annotated Anodyne COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587341030 KH Annotated Mild COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587341034 KH Annotated Mild COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587341036 KH Annotated Mild COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587341041 KH Annotated Mild COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587341661 KH Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587341663 KH Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587341665 KH Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587341666 KH Annotated Anodyne Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587342665 KH Annotated Anodyne Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587342667 KH Annotated Anodyne Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587342669 KH Annotated Anodyne Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587342670 KH Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O ZINC000587343200 KH Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O ZINC000587343203 KH Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O ZINC000587343206 KH Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O ZINC000587343209 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343409 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343410 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343411 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343412 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343757 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343766 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343769 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587343770 KH Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587345099 KH Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587345101 KH Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587345103 KH Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587345105 KH Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587345404 KH Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587345409 KH Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587345414 KH Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587345419 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346551 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346553 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346556 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346558 KH Annotated Anodyne CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346626 KH Annotated Anodyne CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346629 KH Annotated Anodyne CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346632 KH Annotated Anodyne CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346633 KH Annotated Anodyne C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346839 KH Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346842 KH Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346845 KH Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346847 KH Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346849 KH Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346855 KH Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346858 KH Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346863 KH Annotated Mild COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587347123 KH Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587347125 KH Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587347126 KH Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587347128 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@](C[C@@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)[C@@H]1c1ccc(F)cc1 ZINC000587347333 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)[C@@H]1c1ccc(F)cc1 ZINC000587347341 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@](C[C@@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)[C@H]1c1ccc(F)cc1 ZINC000587347342 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)[C@H]1c1ccc(F)cc1 ZINC000587347345 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587351200 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587351201 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587351202 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587351203 KH Annotated Anodyne C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccc(O)c2[C@H]1O ZINC000587352574 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@H]21 ZINC000587352577 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@H]21 ZINC000587352580 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc(O)c2[C@H]1O ZINC000587352584 KH Annotated Mild O=C1c2ccc(O)cc2O[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC2=O)[C@@H]1c1ccc(F)cc1 ZINC000587355351 KH Annotated Mild O=C1c2ccc(O)cc2O[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC2=O)[C@@H]1c1ccc(F)cc1 ZINC000587355364 KH Annotated Mild O=C1c2ccc(O)cc2O[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC2=O)[C@H]1c1ccc(F)cc1 ZINC000587355369 KH Annotated Mild O=C1c2ccc(O)cc2O[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC2=O)[C@H]1c1ccc(F)cc1 ZINC000587355372 KH Annotated Mild CS(=O)(=O)C[C@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587358143 KH Annotated Anodyne CS(=O)(=O)C[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587358160 KH Annotated Anodyne CS(=O)(=O)C[C@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587358164 KH Annotated Anodyne CS(=O)(=O)C[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587358168 KH Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587358419 KH Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587358422 KH Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587358580 KH Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587358585 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 ZINC000587360445 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 ZINC000587360448 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 ZINC000587360451 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 ZINC000587360454 KH Annotated Anodyne CS(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 ZINC000587360649 KH Annotated Reactive CS(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 ZINC000587360654 KH Annotated Reactive CS(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 ZINC000587360656 KH Annotated Reactive CS(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 ZINC000587360658 KH Annotated Reactive CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@@]2(C)[C@@]12CO2 ZINC000587361051 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@@]2(C)[C@@]12CO2 ZINC000587361054 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@@]2(C)[C@@]12CO2 ZINC000587361057 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@@]2(C)[C@@]12CO2 ZINC000587361060 KH Annotated Anodyne COc1cccc(-c2c(Cc3ccc(O)c(O)c3)c(-c3c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)nc3c2oc2ccccc23)c1 ZINC000587364830 KH Annotated Clean CCOC(=O)[C@@H]1[C@@H](c2ccc3c(O)nc(O)nc3n2)[C@@](C)(O)C[C@@H](C(=O)OCC)[C@H]1c1cccc(Br)c1 ZINC000587366264 KH Annotated Anodyne CCOC(=O)[C@@H]1C[C@](C)(O)[C@H](c2ccc3c(O)nc(O)nc3n2)[C@H](C(=O)OCC)[C@H]1c1cccc(Br)c1 ZINC000587366268 KH Annotated Anodyne CCOC(=O)[C@H]1[C@@H](c2cccc(Br)c2)[C@H](C(=O)OCC)C[C@](C)(O)[C@@H]1c1ccc2c(O)nc(O)nc2n1 ZINC000587366271 KH Annotated Anodyne CCOC(=O)[C@@H]1C[C@](C)(O)[C@H](c2ccc3c(O)nc(O)nc3n2)[C@H](C(=O)OCC)[C@@H]1c1cccc(Br)c1 ZINC000587366274 KH Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587368845 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587368848 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587368850 KH Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587368852 KH Annotated Anodyne O=C(O)CC[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369448 KH Annotated Anodyne O=C(O)CC[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369449 KH Annotated Anodyne O=C(O)CC[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369450 KH Annotated Anodyne O=C(O)CC[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369451 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369618 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369619 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369620 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369621 KH Annotated Anodyne C[C@@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369684 KH Annotated Reactive C[C@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369685 KH Annotated Reactive C[C@@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369686 KH Annotated Reactive C[C@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369687 KH Annotated Reactive CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369741 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369742 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369743 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369744 KH Annotated Anodyne C[C@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369884 KH Annotated Anodyne C[C@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369885 KH Annotated Anodyne C[C@@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369886 KH Annotated Anodyne C[C@@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369887 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc32)[C@H]1c1ccc(F)cc1 ZINC000587370122 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc32)[C@H]1c1ccc(F)cc1 ZINC000587370123 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587370124 KH Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587370125 KH Annotated Anodyne NS(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587370194 KH Annotated Reactive NS(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587370195 KH Annotated Reactive NS(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587370196 KH Annotated Reactive NS(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587370197 KH Annotated Reactive C[C@@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587370470 KH Annotated Reactive C[C@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587370471 KH Annotated Reactive C[C@@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587370473 KH Annotated Reactive C[C@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587370475 KH Annotated Reactive CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587370534 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587370535 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587370536 KH Annotated Anodyne CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587370537 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587372623 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587372626 KH Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587372629 KH Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587372631 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)N1CCN(c3ncccn3)CC1)(c1c[nH]c3ccc(Br)cc13)O2 ZINC000587373311 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)N1CCN(c3ncccn3)CC1)(c1c[nH]c3ccc(Br)cc13)O2 ZINC000587373324 KH Annotated Anodyne O=C1c2ccc(O)cc2OC2([C@H](Br)CS(=O)(=O)C[C@H]2Br)[C@@H]1c1ccc(F)cc1 ZINC000587374649 KH Annotated Reactive O=C1c2ccc(O)cc2O[C@@]2([C@H](Br)CS(=O)(=O)C[C@@H]2Br)[C@@H]1c1ccc(F)cc1 ZINC000587374677 KH Annotated Reactive O=C1c2ccc(O)cc2OC2([C@H](Br)CS(=O)(=O)C[C@H]2Br)[C@H]1c1ccc(F)cc1 ZINC000587374680 KH Annotated Reactive O=C1c2ccc(O)cc2O[C@@]2([C@H](Br)CS(=O)(=O)C[C@@H]2Br)[C@H]1c1ccc(F)cc1 ZINC000587374685 KH Annotated Reactive Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c1C)O2 ZINC000587374792 KH Annotated Reactive Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c1C)O2 ZINC000587374802 KH Annotated Reactive COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587376047 KH Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587376055 KH Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587376057 KH Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587376060 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2sccc2S1(=O)=O ZINC000587376518 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2sccc2S1(=O)=O ZINC000587376524 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2sccc2S1(=O)=O ZINC000587376527 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2sccc2S1(=O)=O ZINC000587376530 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)OCC1=O)O2 ZINC000587377335 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)OCC1=O)O2 ZINC000587377340 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587378098 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587378099 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587378100 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587378101 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)=CC1=O)O2 ZINC000587379067 KH Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)=CC1=O)O2 ZINC000587379069 KH Annotated Mild NC(=S)N/N=C(\c1ccccn1)[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587379256 KH Annotated Mild NC(=S)N/N=C(\c1ccccn1)[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587379257 KH Annotated Mild NC(=S)N/N=C(\c1ccccn1)[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587379259 KH Annotated Mild NC(=S)N/N=C(\c1ccccn1)[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587379260 KH Annotated Mild CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587379270 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587379274 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587379276 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000587379279 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(C(F)(F)F)ccc1S(C)(=O)=O)(c1c(C)nn(C)c1O)O2 ZINC000587382395 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C(F)(F)F)ccc1S(C)(=O)=O)(c1c(C)nn(C)c1O)O2 ZINC000587382398 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587384757 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587384758 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587384759 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587384760 KH Annotated Anodyne COC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)[C@@]1(c2cc(F)cc(F)c2)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587384854 KH Annotated Anodyne COC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)[C@]1(c2cc(F)cc(F)c2)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587384855 KH Annotated Anodyne COC(=O)C(C[C@@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2cc(C)cc(N)c2O1)(C(=O)OC)C(=O)c1cc(F)cc(F)c1 ZINC000587386913 KH Annotated Anodyne COC(=O)C(C[C@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2cc(C)cc(N)c2O1)(C(=O)OC)C(=O)c1cc(F)cc(F)c1 ZINC000587386914 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OC(=O)c3nn(C)cc3I)cc1)O2 ZINC000587387381 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OC(=O)c3nn(C)cc3I)cc1)O2 ZINC000587387384 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OC(=O)c3c(I)cnn3C)c1)O2 ZINC000587387833 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OC(=O)c3c(I)cnn3C)c1)O2 ZINC000587387834 KH Annotated Anodyne COC1=C(N)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O ZINC000587388327 KH Annotated Mild COC1=C(N)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O ZINC000587388328 KH Annotated Mild CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587389397 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587389400 KH Annotated Anodyne COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587389549 KH Annotated Mild COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587389553 KH Annotated Mild CCOC(=O)c1cn(C[C@@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)c(C(=O)OCC)n1 ZINC000587391960 KH Annotated Anodyne CCOC(=O)c1cn(C[C@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)c(C(=O)OCC)n1 ZINC000587391963 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(OC)c(OC)c3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587393047 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(OC)c(OC)c3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587393050 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587393242 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587393243 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587393244 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 ZINC000587393345 KH Annotated Anodyne COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3[C@H]3CC(=O)c4cc(C)cc(N)c4O3)CC2)cc1 ZINC000587393862 KH Annotated Clean COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3[C@@H]3CC(=O)c4cc(C)cc(N)c4O3)CC2)cc1 ZINC000587393863 KH Annotated Clean COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@@H]3CC(=O)c4cc(C)cc(N)c4O3)CC2)cc1 ZINC000587394123 KH Annotated Clean COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@H]3CC(=O)c4cc(C)cc(N)c4O3)CC2)cc1 ZINC000587394125 KH Annotated Clean COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 ZINC000587394330 KH Annotated Anodyne COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 ZINC000587394331 KH Annotated Anodyne C=CC(C)(C)[C@@]12C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587394366 KH Annotated Mild C=CC(C)(C)[C@@]12C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587394367 KH Annotated Mild C=CC(C)(C)[C@@]12C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587394368 KH Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587394369 KH Annotated Mild COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3[C@H]3CC(=O)c4cc(C)cc(N)c4O3)CC2)cc1 ZINC000587395262 KH Annotated Clean COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3[C@@H]3CC(=O)c4cc(C)cc(N)c4O3)CC2)cc1 ZINC000587395264 KH Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587395308 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587395309 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587395562 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587395563 KH Annotated Anodyne C=C1N[C@]2([C@]3(COC(C)=O)CC(=O)c4cc(C)cc(N)c4O3)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000587398073 KH Annotated Mild C=C1N[C@]2([C@@]3(COC(C)=O)CC(=O)c4cc(C)cc(N)c4O3)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000587398075 KH Annotated Mild CCCc1c2c(cc3c(=O)cc(C(=O)O)n(CC)c13)[C@]1(C=C(C(=O)O)O2)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587399557 KH Annotated Anodyne CCCc1c2c(cc3c(=O)cc(C(=O)O)n(CC)c13)[C@@]1(C=C(C(=O)O)O2)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587399566 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(N3CCN(C(=O)CN(CC(=O)O)c4ccccc4)CC3)cc1)O2 ZINC000587401752 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(N3CCN(C(=O)CN(CC(=O)O)c4ccccc4)CC3)cc1)O2 ZINC000587402063 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@]3(C)[C@@H](CC[C@]3(O)[C@H](O)CO)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]31)O2 ZINC000587403318 KH Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@]3(C)[C@@H](CC[C@]3(O)[C@H](O)CO)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]31)O2 ZINC000587403319 KH Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[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)O2 ZINC000587403713 KH Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[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)O2 ZINC000587403714 KH Annotated Mild CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1[C@@]21CC(=O)c2cc(C)cc(N)c2O1 ZINC000587403754 KH Annotated Anodyne CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1[C@]21CC(=O)c2cc(C)cc(N)c2O1 ZINC000587403755 KH Annotated Anodyne CC(=O)Oc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O ZINC000587404056 KH Annotated Anodyne CC(=O)Oc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O ZINC000587404057 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]1(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]31C)O2 ZINC000587404986 KH Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]1(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]31C)O2 ZINC000587404992 KH 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)c2cc(C)cc(N)c2O1 ZINC000587406919 KH 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)c2cc(C)cc(N)c2O1 ZINC000587406920 KH Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)(C[C@H](CCc1ccccc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O2 ZINC000587408059 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)(C[C@H](CCc1ccccc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O2 ZINC000587408062 KH Annotated Anodyne COc1ccc(O)c([C@]2(c3cnn(S(=O)(=O)c4ccc(C)cc4)c3)CC(=O)c3cc(C)cc(N)c3O2)c1 ZINC000587408481 KH Annotated Anodyne COc1ccc(O)c([C@@]2(c3cnn(S(=O)(=O)c4ccc(C)cc4)c3)CC(=O)c3cc(C)cc(N)c3O2)c1 ZINC000587408484 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[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)O2 ZINC000587408682 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[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)O2 ZINC000587408685 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)=Cc3c([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc(O)c(O)c3C1=O)O2 ZINC000587409077 KH Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)=Cc3c([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc(O)c(O)c3C1=O)O2 ZINC000587409080 KH Annotated Clean CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@H](O)[C@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)O1 ZINC000587409834 KH Annotated Anodyne CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@@H](O)[C@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)O1 ZINC000587409842 KH Annotated Anodyne CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@H](O)[C@@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)O1 ZINC000587409845 KH Annotated Anodyne CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@@H](O)[C@@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)O1 ZINC000587409847 KH Annotated Anodyne CO[C@@H]1C[C@@](O)([C@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)[C@@H]([C@H](O)C(=O)c2ccccc2C)O1 ZINC000587410143 KH Annotated Anodyne CO[C@@H]1C[C@@](O)([C@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)[C@@H]([C@@H](O)C(=O)c2ccccc2C)O1 ZINC000587410147 KH Annotated Anodyne CO[C@@H]1C[C@@](O)([C@@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)[C@@H]([C@@H](O)C(=O)c2ccccc2C)O1 ZINC000587410150 KH Annotated Anodyne CO[C@@H]1C[C@@](O)([C@@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)[C@@H]([C@H](O)C(=O)c2ccccc2C)O1 ZINC000587410153 KH Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587410720 KH Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587410721 KH Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587410723 KH Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587410724 KH Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(C/C(=C(\c3ccc(O)c(O)c3)c3ccccc3S(=O)(=O)O)C=CC1=O)O2 ZINC000587411111 KH Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C/C(=C(\c3ccc(O)c(O)c3)c3ccccc3S(=O)(=O)O)C=CC1=O)O2 ZINC000587411114 KH Annotated Mild COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c(N)c(C(=O)O)cc(Br)c41)[C@@H](C2)C3=O ZINC000587416624 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c(N)c(C(=O)O)cc(Br)c41)[C@@H](C2)C3=O ZINC000587416631 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](C(=O)N1CCN(c4ncccn4)CC1)(c1c[nH]c4ccc(Br)cc14)[C@@H](C2)C3=O ZINC000587416901 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@](C(=O)N1CCN(c4ncccn4)CC1)(c1c[nH]c4ccc(Br)cc14)[C@@H](C2)C3=O ZINC000587416902 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c(Br)cc(C(=O)O)c(N)c41)[C@@H](C2)C3=O ZINC000587418068 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c(Br)cc(C(=O)O)c(N)c41)[C@@H](C2)C3=O ZINC000587418069 KH Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587418406 KH Annotated Bother CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587418408 KH Annotated Bother COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc45)c1C)[C@@H](C2)C3=O ZINC000587418629 KH Annotated Reactive COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc45)c1C)[C@@H](C2)C3=O ZINC000587418634 KH Annotated Reactive COc1cc2c3c(c1)O[C@]1(COC(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)=CC1=O)[C@@H](C2)C3=O ZINC000587419784 KH Annotated Mild COc1cc2c3c(c1)O[C@@]1(COC(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)=CC1=O)[C@@H](C2)C3=O ZINC000587419788 KH Annotated Mild COc1cc2c3c(c1)O[C@](c1cc(C(F)(F)F)ccc1S(C)(=O)=O)(c1c(C)nn(C)c1O)[C@@H](C2)C3=O ZINC000587420793 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@](c1cc(C(F)(F)F)ccc1S(C)(=O)=O)(c1c(C)nn(C)c1O)[C@@H](C2)C3=O ZINC000587420798 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C=C(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)OCC1=O)[C@@H](C2)C3=O ZINC000587421079 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C=C(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)OCC1=O)[C@@H](C2)C3=O ZINC000587421080 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](CC(=O)N1CCn4c(nnc4C(F)(F)F)C1)(Cc1cc(F)c(F)cc1F)[C@@H](C2)C3=O ZINC000587422112 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@](CC(=O)N1CCn4c(nnc4C(F)(F)F)C1)(Cc1cc(F)c(F)cc1F)[C@@H](C2)C3=O ZINC000587422113 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@H]1[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]14C)[C@@H](C2)C3=O ZINC000587423435 KH Annotated Mild COc1cc2c3c(c1)O[C@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@H]5[C@H](O)C[C@]14C)[C@@H](C2)C3=O ZINC000587423439 KH Annotated Mild COc1cc2c3c(c1)O[C@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@H]5[C@@H](O)C[C@@]14C)[C@@H](C2)C3=O ZINC000587423442 KH Annotated Mild COc1cc2c3c(c1)O[C@@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@H]1[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]14C)[C@@H](C2)C3=O ZINC000587423443 KH Annotated Mild COc1cc2c3c(c1)O[C@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@H]5[C@@H](O)C[C@]14C)[C@@H](C2)C3=O ZINC000587423444 KH Annotated Mild COc1cc2c3c(c1)O[C@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@H]5[C@H](O)C[C@@]14C)[C@@H](C2)C3=O ZINC000587423445 KH Annotated Mild COc1cc2c3c(c1)O[C@](COS(=O)(=O)C(F)(F)F)(c1ccc(Br)cc1)[C@@H](C2)C3=O ZINC000587424530 KH Annotated Unstable COc1cc2c3c(c1)O[C@@](COS(=O)(=O)C(F)(F)F)(c1ccc(Br)cc1)[C@@H](C2)C3=O ZINC000587424531 KH Annotated Unstable COc1cc2c3c(c1)O[C@@H](c1cccc(OC(=O)c4c(I)cnn4C)c1)[C@@H](C2)C3=O ZINC000587426245 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1cccc(OC(=O)c4c(I)cnn4C)c1)[C@@H](C2)C3=O ZINC000587426248 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccc(F)cc5)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587426518 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccc(F)cc5)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587426519 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5F)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587426706 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5F)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587426708 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5F)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587426856 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5F)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587426858 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5F)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587426883 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5F)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587426884 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cc(I)cc(C(F)(F)F)c41)[C@@H](C2)C3=O ZINC000587427097 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(I)cc(C(F)(F)F)c41)[C@@H](C2)C3=O ZINC000587427102 KH Annotated Anodyne CCOC(=O)C1=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(I)ccc2O1 ZINC000587427122 KH Annotated Anodyne CCOC(=O)C1=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(I)ccc2O1 ZINC000587427126 KH Annotated Anodyne COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587427441 KH Annotated Mild COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587427447 KH Annotated Mild CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(Br)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587428219 KH Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(Br)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587428220 KH Annotated Anodyne COC(=O)C(C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)(C(=O)OC)C(=O)c1cc(F)cc(F)c1 ZINC000587428310 KH Annotated Anodyne COC(=O)C(C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)(C(=O)OC)C(=O)c1cc(F)cc(F)c1 ZINC000587428312 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)N(C)C(C(C)(C)NC(=O)OCc4ccccc4)=N[C@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428714 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)N(C)C(C(C)(C)NC(=O)OCc4ccccc4)=N[C@@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428715 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)C(C(C)(C)NC(=O)OCc4ccccc4)=N[C@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428716 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)C(C(C)(C)NC(=O)OCc4ccccc4)=N[C@@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428718 KH Annotated Anodyne COC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)[C@@]1(c2cc(F)cc(F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587428730 KH Annotated Anodyne COC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)[C@]1(c2cc(F)cc(F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587428731 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)c4nn(C)cc4I)cc1)[C@@H](C2)C3=O ZINC000587429669 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1ccc(OC(=O)c4nn(C)cc4I)cc1)[C@@H](C2)C3=O ZINC000587429672 KH Annotated Anodyne CCOC(=O)c1cn(C[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C(=O)OCC)n1 ZINC000587430620 KH Annotated Anodyne CCOC(=O)c1cn(C[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C(=O)OCC)n1 ZINC000587430621 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587432448 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587432451 KH Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@H](C)[C@@]1(c2ccc(NC(C)=O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587432454 KH Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@@H](C)[C@@]1(c2ccc(NC(C)=O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587432455 KH Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@H](C)[C@]1(c2ccc(NC(C)=O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587432457 KH Annotated Anodyne CCOC(=O)C(C(=O)OCC)[C@@H](C)[C@]1(c2ccc(NC(C)=O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587432459 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587432841 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587432848 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(OC)c(OC)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587433621 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(OC)c(OC)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 ZINC000587433622 KH Annotated Anodyne COC1=C(N)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O ZINC000587433759 KH Annotated Mild COC1=C(N)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O ZINC000587433760 KH Annotated Mild CCCc1c2c(cc3c(=O)cc(C(=O)O)n(CC)c13)[C@]1(C=C(C(=O)O)O2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587434749 KH Annotated Anodyne CCCc1c2c(cc3c(=O)cc(C(=O)O)n(CC)c13)[C@@]1(C=C(C(=O)O)O2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587434750 KH Annotated Anodyne CCCCCC[C@]1(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587434800 KH Annotated Anodyne CCCCCC[C@@]1(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587434801 KH Annotated Anodyne COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)CC2)cc1 ZINC000587436691 KH Annotated Clean COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3[C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)CC2)cc1 ZINC000587436697 KH Annotated Clean COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3[C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)CC2)cc1 ZINC000587437079 KH Annotated Clean COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3[C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)CC2)cc1 ZINC000587437080 KH Annotated Clean COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5OC)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587437708 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5OC)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587437709 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587437736 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587437738 KH Annotated Anodyne COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3[C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)CC2)cc1 ZINC000587438014 KH Annotated Clean COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3[C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)CC2)cc1 ZINC000587438015 KH Annotated Clean COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587438328 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587438329 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5OC)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587439071 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5OC)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587439073 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(Cc5ccccc5)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587439329 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(Cc5ccccc5)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587439331 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(Cc5ccccc5)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587439346 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(Cc5ccccc5)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587439350 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587439519 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587439522 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587439678 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587439684 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587439690 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587439693 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5OC)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587439862 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5OC)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587439863 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)(c1ccc(N4CCN(C(=O)CN(CC(=O)O)c5ccccc5)CC4)cc1)[C@@H](C2)C3=O ZINC000587441695 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](C)(c1ccc(N4CCN(C(=O)CN(CC(=O)O)c5ccccc5)CC4)cc1)[C@@H](C2)C3=O ZINC000587441700 KH Annotated Anodyne C=C1N[C@]2([C@@]3(COC(C)=O)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000587442439 KH Annotated Mild C=C1N[C@]2([C@]3(COC(C)=O)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000587442442 KH Annotated Mild CCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34Oc3cc(OC)cc5c3C(=O)[C@H]4C5)OC2=O)cc1 ZINC000587443818 KH Annotated Anodyne CCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34Oc3cc(OC)cc5c3C(=O)[C@H]4C5)OC2=O)cc1 ZINC000587443826 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@](c1cnn(S(=O)(=O)c4ccc(C)cc4)c1)(c1cc(OC)ccc1O)[C@@H](C2)C3=O ZINC000587447548 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1cnn(S(=O)(=O)c4ccc(C)cc4)c1)(c1cc(OC)ccc1O)[C@@H](C2)C3=O ZINC000587447549 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4cccc(S(=O)(=O)N5CCOCC5)c4)c1C)[C@@H](C2)C3=O ZINC000587447678 KH Annotated Clean COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4cccc(S(=O)(=O)N5CCOCC5)c4)c1C)[C@@H](C2)C3=O ZINC000587447679 KH Annotated Clean COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(S(=O)(=O)N4CCCCC4)cc1)[C@@H](C2)C3=O ZINC000587448344 KH Annotated Reactive COc1cc2c3c(c1)O[C@](CBr)(c1ccc(S(=O)(=O)N4CCCCC4)cc1)[C@@H](C2)C3=O ZINC000587448345 KH Annotated Reactive COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@]1(O)C[C@H](OC)O[C@@H]1[C@@H](O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587448428 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@]1(O)C[C@H](OC)O[C@@H]1[C@H](O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587448430 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@]1(O)C[C@@H](OC)O[C@@H]1[C@H](O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587448432 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@]1(O)C[C@@H](OC)O[C@@H]1[C@@H](O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587448433 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@](CO)([C@@]1(O)[C@@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587448571 KH Annotated Mild COc1cc2c3c(c1)O[C@](CO)([C@@]1(O)[C@@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587448572 KH Annotated Mild COc1cc2c3c(c1)O[C@@](CN1C(=O)c4ccccc4C1=O)(c1ccn(S(=O)(=O)c4ccc(C)cc4)c1)[C@@H](C2)C3=O ZINC000587448923 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](CN1C(=O)c4ccccc4C1=O)(c1ccn(S(=O)(=O)c4ccc(C)cc4)c1)[C@@H](C2)C3=O ZINC000587448924 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C/C(=C(\c4ccc(O)c(O)c4)c4ccccc4S(=O)(=O)O)C=CC1=O)[C@@H](C2)C3=O ZINC000587449564 KH Annotated Mild COc1cc2c3c(c1)O[C@@]1(C/C(=C(\c4ccc(O)c(O)c4)c4ccccc4S(=O)(=O)O)C=CC1=O)[C@@H](C2)C3=O ZINC000587449570 KH Annotated Mild COc1cc2c3c(c1)O[C@@](CO)([C@H]1CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H]5C[C@@]41[C@@H](O)O5)[C@@H](C2)C3=O ZINC000587450081 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](CO)([C@H]1CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H]5C[C@@]41[C@@H](O)O5)[C@@H](C2)C3=O ZINC000587450086 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@@H](O)[C@H]1O[C@H](OC)C[C@@]1(O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587451442 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@H](O)[C@H]1O[C@@H](OC)C[C@@]1(O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587451445 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@H](O)[C@H]1O[C@H](OC)C[C@@]1(O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587451447 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccccc1C)([C@@H](O)[C@H]1O[C@@H](OC)C[C@@]1(O)C(=O)c1ccccc1C)[C@@H](C2)C3=O ZINC000587451449 KH 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)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587452153 KH Annotated Mild C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)[C@@]1(CO)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587452158 KH Annotated Mild CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587452228 KH Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587452232 KH Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587452233 KH Annotated Anodyne CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587452235 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@]4(C)[C@H](CC[C@@]5(C)[C@@H](c6ccoc6)OC(=O)[C@H]6O[C@]654)[C@@]45COC(=O)C[C@@H]4OC(C)(C)[C@@H]15)[C@@H](C2)C3=O ZINC000587452660 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@]4(C)[C@H](CC[C@@]5(C)[C@@H](c6ccoc6)OC(=O)[C@H]6O[C@]654)[C@@]45COC(=O)C[C@@H]4OC(C)(C)[C@H]15)[C@@H](C2)C3=O ZINC000587452664 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]654)[C@@]45COC(=O)C[C@@H]4OC(C)(C)[C@H]15)[C@@H](C2)C3=O ZINC000587452668 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]654)[C@@]45COC(=O)C[C@@H]4OC(C)(C)[C@@H]15)[C@@H](C2)C3=O ZINC000587452672 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@H]1[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]14C)[C@@H](C2)C3=O ZINC000587454391 KH Annotated Mild COc1cc2c3c(c1)O[C@@](CO)([C@@]14OC(C)(C)O[C@@H]1C[C@H]1[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]14C)[C@@H](C2)C3=O ZINC000587454393 KH Annotated Mild CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC ZINC000587454594 KH Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC ZINC000587454596 KH Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC ZINC000587454598 KH Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC ZINC000587454599 KH Annotated Anodyne COc1cc2c3c(c1)O[C@](CCc1ccccc1)(C[C@H](CCc1ccccc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C2)C3=O ZINC000587454719 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@](CCc1ccccc1)(C[C@H](CCc1ccccc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C2)C3=O ZINC000587454720 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H]([C@]14CC[C@H](O)C[C@]1(O)CC[C@H]1[C@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]14O)[C@@H](C2)C3=O ZINC000587455089 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@]14CC[C@H](O)C[C@]1(O)CC[C@H]1[C@H]4CC[C@@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]14O)[C@@H](C2)C3=O ZINC000587455090 KH Annotated Anodyne COc1cc2c3c(c1)O[C@@H]([C@]14CC[C@H](O)C[C@]1(O)CC[C@H]1[C@H]4CC[C@@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]14O)[C@@H](C2)C3=O ZINC000587455091 KH Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@]14CC[C@H](O)C[C@]1(O)CC[C@H]1[C@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]14O)[C@@H](C2)C3=O ZINC000587455092 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H]4C(C)(C)O[C@H]5CC(=O)OC[C@]54[C@H]4CC[C@@]5(C)[C@@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@@]41C)[C@@H](C2)C3=O ZINC000587456194 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H]4C(C)(C)O[C@H]5CC(=O)OC[C@]54[C@H]4CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@@]41C)[C@@H](C2)C3=O ZINC000587456195 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@H]4C(C)(C)O[C@H]5CC(=O)OC[C@]54[C@H]4CC[C@@]5(C)[C@@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@@]41C)[C@@H](C2)C3=O ZINC000587456196 KH Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@H]4C(C)(C)O[C@H]5CC(=O)OC[C@]54[C@H]4CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@@]41C)[C@@H](C2)C3=O ZINC000587456197 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](Cn1nnc(C(=O)OCC)c1C(=O)OCC)(c1ccc(F)cc1)CC2=O ZINC000587465476 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](Cn1nnc(C(=O)OCC)c1C(=O)OCC)(c1ccc(F)cc1)CC2=O ZINC000587465477 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1[N+](=O)[O-])(C(C(=O)OCC)C(=O)OCC)CC2=O ZINC000587465754 KH Annotated Bother CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1[N+](=O)[O-])(C(C(=O)OCC)C(=O)OCC)CC2=O ZINC000587465759 KH Annotated Bother CCCc1c(O)ccc2c1O[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587467256 KH Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587467265 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@@H](C)O)([C@@]1(C)CO1)CC2=O ZINC000587471889 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@@H](C)O)([C@@]1(C)CO1)CC2=O ZINC000587471890 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587472176 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587472177 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@@H](C(=O)OC)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)CC2=O ZINC000587473162 KH Annotated Bother CCCc1c(O)ccc2c1O[C@](C)([C@H](C(=O)OC)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)CC2=O ZINC000587473165 KH Annotated Bother CCCc1c(O)ccc2c1O[C@](C)([C@@H](C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)CC2=O ZINC000587473167 KH Annotated Bother CCCc1c(O)ccc2c1O[C@](C)([C@H](C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)CC2=O ZINC000587473169 KH Annotated Bother CCCc1c(O)ccc2c1O[C@](CI)(CN1C(=O)c3ccccc3C1=O)CC2=O ZINC000587473228 KH Annotated Reactive CCCc1c(O)ccc2c1O[C@@](CI)(CN1C(=O)c3ccccc3C1=O)CC2=O ZINC000587473232 KH Annotated Reactive CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cccc(OC)c2C(=O)c2c(O)c3c(c(O)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 ZINC000587473438 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(OC)c2C(=O)c2c(O)c3c(c(O)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 ZINC000587473439 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(OC)c2C(=O)c2c(O)c3c(c(O)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 ZINC000587473440 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cccc(OC)c2C(=O)c2c(O)c3c(c(O)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 ZINC000587473441 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1)C[C@](O)(C(=O)CO)C3 ZINC000587473502 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1)C[C@](O)(C(=O)CO)C3 ZINC000587473503 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1)C[C@](O)(C(=O)CO)C3 ZINC000587473504 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1)C[C@](O)(C(=O)CO)C3 ZINC000587473505 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C1)C(=O)c1ccccc1C4=O)CC2=O ZINC000587473696 KH Annotated Clean CCCc1c(O)ccc2c1O[C@@](C)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C1)C(=O)c1ccccc1C4=O)CC2=O ZINC000587473697 KH Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC2(CCN(C(C)=O)CC2)Oc2cc(OCC(=O)O)ccc21 ZINC000587474211 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC2(CCN(C(C)=O)CC2)Oc2cc(OCC(=O)O)ccc21 ZINC000587474217 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)CC=C1OC ZINC000587476012 KH Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)CC=C1OC ZINC000587476035 KH Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)CC=C1OC ZINC000587476039 KH Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)CC=C1OC ZINC000587476310 KH Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1[C@@H]1CC=C(OC)C(=O)C1 ZINC000587478585 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1[C@H]1CC=C(OC)C(=O)C1 ZINC000587478591 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1[C@H]1CC=C(OC)C(=O)C1 ZINC000587478597 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1[C@@H]1CC=C(OC)C(=O)C1 ZINC000587478603 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1C(=O)NCC(=O)O ZINC000587478964 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1C(=O)NCC(=O)O ZINC000587478969 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1C(=O)NCC(=O)O ZINC000587478973 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1C(=O)NCC(=O)O ZINC000587478978 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H]([C@H]2CC=C(OC)C(=O)C2)Oc2cc(OC)cc(O)c21 ZINC000587482087 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H]([C@H]2CC=C(OC)C(=O)C2)Oc2cc(OC)cc(O)c21 ZINC000587482093 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H]([C@@H]2CC=C(OC)C(=O)C2)Oc2cc(OC)cc(O)c21 ZINC000587482095 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H]([C@@H]2CC=C(OC)C(=O)C2)Oc2cc(OC)cc(O)c21 ZINC000587482096 KH Annotated Mild CCCc1c(O)ccc2c1O[C@](C(=O)N1CCN(C(=O)c3ccccc3)CC1)(c1cn(COP(=O)(O)O)c3c(-n4cnc(C)n4)ncc(OC)c13)CC2=O ZINC000587483697 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C(=O)N1CCN(C(=O)c3ccccc3)CC1)(c1cn(COP(=O)(O)O)c3c(-n4cnc(C)n4)ncc(OC)c13)CC2=O ZINC000587483722 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H](CC(=O)O)NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]21 ZINC000587483870 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](CC(=O)O)NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]21 ZINC000587483877 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(C(=O)OCC)CC3)nc3c(C)cccn3c1=O)CC2=O ZINC000587487907 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(C(=O)OCC)CC3)nc3c(C)cccn3c1=O)CC2=O ZINC000587487908 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)(C1CC1)CC2=O ZINC000587488838 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)(C1CC1)CC2=O ZINC000587488842 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O ZINC000587489419 KH Annotated Reactive CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O ZINC000587489434 KH Annotated Reactive CCCc1c(O)ccc2c1O[C@@](COC(C)=O)([C@@]1(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]31C)CC2=O ZINC000587489655 KH Annotated Mild CCCc1c(O)ccc2c1O[C@](COC(C)=O)([C@@]1(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]31C)CC2=O ZINC000587489672 KH Annotated Mild CCCc1c(O)ccc2c1O[C@](COC(C)=O)([C@@]1(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587489680 KH Annotated Mild CCCc1c(O)ccc2c1O[C@@](COC(C)=O)([C@@]1(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587489688 KH Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]([C@H]1C(=O)OCC)N2C ZINC000587489879 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]([C@@H]1C(=O)OCC)N2C ZINC000587489882 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]([C@@H]1C(=O)OCC)N2C ZINC000587489885 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]([C@H]1C(=O)OCC)N2C ZINC000587489887 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587490359 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587490363 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587490368 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587490373 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587490548 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587490551 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587490552 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587490554 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2=O ZINC000587490659 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2=O ZINC000587490668 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ncc(C)s1 ZINC000587494374 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ncc(C)s1 ZINC000587494375 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ncc(C)s1 ZINC000587494376 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ncc(C)s1 ZINC000587494377 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CBr)(c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2=O ZINC000587494443 KH Annotated Reactive CCCc1c(O)ccc2c1O[C@@](CBr)(c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2=O ZINC000587494445 KH Annotated Reactive CCCc1c(O)ccc2c1O[C@@H]([C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)CC2=O ZINC000587494565 KH Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)CC2=O ZINC000587494574 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587507280 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587507286 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2ccc4c(c2O1)CCCC4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000587508336 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2ccc4c(c2O1)CCCC4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000587508365 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2ccc4c(c2O1)CCCC4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000587508374 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2ccc4c(c2O1)CCCC4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000587508378 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3ccc4c(c3O1)CCCC4)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000587511069 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3ccc4c(c3O1)CCCC4)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000587511078 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3ccc4c(c3O1)CCCC4)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000587511088 KH Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3ccc4c(c3O1)CCCC4)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000587511095 KH Annotated Anodyne O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 ZINC000587511217 KH Annotated Anodyne O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 ZINC000587511222 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(CC(=O)c2ccc4c(c2O1)CCCC4)c1ccccc1C3=O ZINC000587511836 KH Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(CC(=O)c2ccc4c(c2O1)CCCC4)c1ccccc1C3=O ZINC000587511837 KH Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587512241 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587512277 KH Annotated Clean 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)CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H](C)O ZINC000587513160 KH 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)CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H](C)O ZINC000587513164 KH Annotated Anodyne O=C(O)CNC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587518587 KH Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587518588 KH Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587518589 KH Annotated Anodyne O=C(O)CNC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587518590 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587524024 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587524035 KH Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@]3(CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)CC(=O)c1ccc2c(c1O3)CCCC2 ZINC000587524893 KH Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@]3(CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)CC(=O)c1ccc2c(c1O3)CCCC2 ZINC000587524907 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587525608 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587525609 KH Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587527172 KH Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587527180 KH Annotated Anodyne O=C1C[C@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2c1ccc1c2CCCC1 ZINC000587530196 KH Annotated Reactive O=C1C[C@@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2c1ccc1c2CCCC1 ZINC000587530205 KH Annotated Reactive Cc1c([C@@]2(c3cnn(C)c3O)CC(=O)c3ccc4c(c3O2)CCCC4)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587530318 KH Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)CC(=O)c3ccc4c(c3O2)CCCC4)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587530325 KH 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@]32CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O ZINC000587531251 KH 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@@]32CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O ZINC000587531259 KH Annotated Anodyne Cc1cnc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)s1 ZINC000587532020 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)s1 ZINC000587532024 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)s1 ZINC000587532025 KH Annotated Anodyne Cc1cnc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)s1 ZINC000587532027 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587532042 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 ZINC000587532046 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587532125 KH Annotated Reactive C[C@@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587532126 KH Annotated Reactive C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]21 ZINC000587532207 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccc(O)c2[C@H]1O ZINC000587532208 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]21 ZINC000587532209 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccc(O)c2[C@H]1O ZINC000587532211 KH Annotated Mild O=C1C[C@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2c1ccc1c2CCCC1 ZINC000587533708 KH Annotated Reactive O=C1C[C@@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2c1ccc1c2CCCC1 ZINC000587533710 KH Annotated Reactive CN1[C@@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sccc2S1(=O)=O ZINC000587533950 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sccc2S1(=O)=O ZINC000587533951 KH Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sccc2S1(=O)=O ZINC000587533952 KH Annotated Anodyne CN1[C@@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2sccc2S1(=O)=O ZINC000587533953 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC(=O)c3ccc4c(c3O1)CCCC4)cn2COP(=O)(O)O ZINC000587534372 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC(=O)c3ccc4c(c3O1)CCCC4)cn2COP(=O)(O)O ZINC000587534373 KH Annotated Anodyne COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)CC1=O ZINC000587535542 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)CC1=O ZINC000587535543 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)CC1=O ZINC000587535544 KH Annotated Mild COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)CC1=O ZINC000587535545 KH Annotated Mild O=C1C[C@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)Oc2c1ccc1c2CCCC1 ZINC000587536260 KH Annotated Anodyne O=C1C[C@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)Oc2c1ccc1c2CCCC1 ZINC000587536263 KH Annotated Anodyne O=C1C[C@@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)Oc2c1ccc1c2CCCC1 ZINC000587536265 KH Annotated Anodyne O=C1C[C@@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)Oc2c1ccc1c2CCCC1 ZINC000587536268 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587539563 KH Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587539564 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587539565 KH Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)N(Cc1ncon1)c1ccc(Br)cc12 ZINC000587539566 KH Annotated Anodyne COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587540922 KH Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587540926 KH Annotated Anodyne COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587540928 KH Annotated Anodyne COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC(N)=O ZINC000587540929 KH Annotated Anodyne CN(C)CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587543138 KH Annotated Anodyne CN(C)CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587543154 KH Annotated Anodyne CN(C)CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587543156 KH Annotated Anodyne CN(C)CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587543157 KH Annotated Anodyne O=C(O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587549480 KH Annotated Anodyne O=C(O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587549481 KH Annotated Anodyne O=C(O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587549482 KH Annotated Anodyne O=C(O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587549484 KH Annotated Anodyne C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/c2nc4nc(O)nc(O)c4cc2CC[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000587555867 KH Annotated Mild O=C(O)[C@@H]1C[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556322 KH Annotated Anodyne O=C(O)[C@@H]1C[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556330 KH Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556335 KH Annotated Anodyne O=C(O)[C@@H]1C[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556339 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H]2CCc3nc4nc(O)nc(O)c4cc3[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557486 KH Annotated Anodyne O=C(O)[C@@H]1[C@H]2CCc3nc4nc(O)nc(O)c4cc3[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557489 KH Annotated Anodyne O=C(O)[C@@H]1[C@H]2CCc3nc4nc(O)nc(O)c4cc3[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557492 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H]2CCc3nc4nc(O)nc(O)c4cc3[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587557493 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559315 KH Annotated Anodyne O=C(O)[C@@H]1[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559316 KH Annotated Anodyne O=C(O)[C@@H]1[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559317 KH Annotated Anodyne O=C(O)[C@@H]1[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559318 KH Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(COCC(=O)O)[nH]c3cc21 ZINC000587562855 KH Annotated Anodyne COCC(=O)Cc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587563010 KH Annotated Anodyne CC[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@]2(C)[C@H](C)CC[C@]3(Cc4cc5c(O)nc(O)nc5nc4[C@H]32)[C@@H](C)[C@@H]1O ZINC000587564050 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCOc4ccc(C=O)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587566290 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCOc3ccc(C=O)cc3)nc1-2 ZINC000587566397 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCOCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587566567 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CI)CN1C(=O)c2ccccc2C1=O ZINC000587566686 KH Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CI)CN1C(=O)c2ccccc2C1=O ZINC000587566689 KH Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CI)CN1C(=O)c2ccccc2C1=O ZINC000587566692 KH Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CI)CN1C(=O)c2ccccc2C1=O ZINC000587566695 KH Annotated Reactive CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587567135 KH 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)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](C)O ZINC000587567944 KH 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)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](C)O ZINC000587567948 KH 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)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](C)O ZINC000587567950 KH 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)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](C)O ZINC000587567953 KH Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587568135 KH Annotated Anodyne COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587568529 KH Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587568530 KH Annotated Anodyne COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587568531 KH Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587568532 KH Annotated Anodyne COC(=O)c1cc(I)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[nH]1 ZINC000587571569 KH Annotated Anodyne COC(=O)c1cc(I)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[nH]1 ZINC000587571579 KH Annotated Anodyne COC(=O)c1cc(I)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[nH]1 ZINC000587571580 KH Annotated Anodyne COC(=O)c1cc(I)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[nH]1 ZINC000587571581 KH Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587576638 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587576644 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587576647 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587576650 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)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 ZINC000587576805 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)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 ZINC000587576812 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)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 ZINC000587576819 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)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 ZINC000587576825 KH Annotated Anodyne COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587577090 KH Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587577096 KH Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577098 KH Annotated Bother COC(=O)[C@H]([C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577100 KH Annotated Bother COc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)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 ZINC000587577153 KH Annotated Anodyne COc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)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 ZINC000587577154 KH Annotated Anodyne COc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)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 ZINC000587577155 KH Annotated Anodyne COc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)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 ZINC000587577156 KH Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C[N+](=O)[O-])c1ncn(Cc2ccccc2)c1[N+](=O)[O-] ZINC000587578377 KH Annotated Bother O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[N+](=O)[O-])c1ncn(Cc2ccccc2)c1[N+](=O)[O-] ZINC000587578379 KH Annotated Bother O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C[N+](=O)[O-])c1ncn(Cc2ccccc2)c1[N+](=O)[O-] ZINC000587578381 KH Annotated Bother O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C[N+](=O)[O-])c1ncn(Cc2ccccc2)c1[N+](=O)[O-] ZINC000587578383 KH Annotated Bother CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c(=O)n2C ZINC000587579653 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c(=O)n2C ZINC000587579658 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c(=O)n2C ZINC000587579659 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c(=O)n2C ZINC000587579660 KH Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587583094 KH Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587583095 KH Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587583096 KH Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587583097 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccc(OCC(=O)O)cc1O2 ZINC000587584676 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccc(OCC(=O)O)cc1O2 ZINC000587584677 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccc(OCC(=O)O)cc1O2 ZINC000587584679 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccc(OCC(=O)O)cc1O2 ZINC000587584681 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587585348 KH Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587585349 KH Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587585350 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 ZINC000587585351 KH Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587585633 KH Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587585637 KH Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587585638 KH Annotated Anodyne O=C(O)CNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587585639 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587588375 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587588376 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587588377 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587588378 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587588387 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587588388 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587588391 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587588393 KH Annotated Anodyne C[C@@H]1CN(C(=O)C2CC3(C2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)CCN1C(=O)OC(C)(C)C ZINC000587588500 KH Annotated Anodyne C[C@@H]1CN(C(=O)C2CC3(C2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)CCN1C(=O)OC(C)(C)C ZINC000587588501 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2C ZINC000587588720 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2C ZINC000587588727 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2C ZINC000587588728 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2C ZINC000587588732 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587589357 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587589364 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587589365 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587589367 KH Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587590534 KH Annotated Anodyne CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587590541 KH Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587590544 KH Annotated Anodyne CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587590547 KH Annotated Anodyne C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587590655 KH Annotated Anodyne C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587590658 KH Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587591944 KH Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587591954 KH Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587591957 KH Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587591960 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccc(O)c(O)c1O2 ZINC000587593550 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccc(O)c(O)c1O2 ZINC000587593551 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccc(O)c(O)c1O2 ZINC000587593552 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccc(O)c(O)c1O2 ZINC000587593553 KH Annotated Clean CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587593764 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587593777 KH Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587594133 KH Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587594135 KH Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587594136 KH Annotated Anodyne C[C@]1(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587594138 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C2=O ZINC000587594713 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C2=O ZINC000587594714 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587595879 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587595880 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587595881 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587595882 KH Annotated Anodyne CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1 ZINC000587597045 KH Annotated Anodyne CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1 ZINC000587597052 KH Annotated Anodyne CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1 ZINC000587597054 KH Annotated Anodyne CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1 ZINC000587597056 KH Annotated Anodyne COCCn1cc([C@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587598657 KH Annotated Mild COCCn1cc([C@@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587598658 KH Annotated Mild COCCn1cc([C@@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587598659 KH Annotated Mild COCCn1cc([C@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O ZINC000587598660 KH Annotated Mild CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587604911 KH Annotated Anodyne CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587604912 KH Annotated Anodyne CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587604913 KH Annotated Anodyne CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587604914 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000587605694 KH Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000587605696 KH Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000587605697 KH Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000587605699 KH Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587605709 KH Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587605712 KH Annotated Reactive O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587605714 KH Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587605716 KH Annotated Reactive CS(=O)(=O)Nc1cc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O ZINC000587605758 KH Annotated Reactive CS(=O)(=O)Nc1cc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O ZINC000587605763 KH Annotated Reactive CS(=O)(=O)Nc1cc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O ZINC000587605766 KH Annotated Reactive CS(=O)(=O)Nc1cc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O ZINC000587605768 KH Annotated Reactive Nc1c(S(=O)(=O)O)ccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587605771 KH Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587605784 KH Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587605785 KH Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587605786 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587605814 KH Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587605828 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587605829 KH Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587605830 KH Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587605836 KH Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587605839 KH Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587605841 KH Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587605842 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000587606126 KH Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000587606127 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000587606128 KH Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000587606129 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606400 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606401 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606402 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606403 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2COP(=O)(O)O ZINC000587606620 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2COP(=O)(O)O ZINC000587606625 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2COP(=O)(O)O ZINC000587606629 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2COP(=O)(O)O ZINC000587606630 KH Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606969 KH Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606970 KH Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606971 KH Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606972 KH Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607161 KH Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607163 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607165 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607166 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587607721 KH Annotated Reactive CN(C)S(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587607729 KH Annotated Reactive CN(C)S(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587607730 KH Annotated Reactive CN(C)S(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587607732 KH Annotated Reactive COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587607893 KH Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587607895 KH Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 ZINC000587607896 KH Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 ZINC000587607898 KH 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@]32Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O ZINC000587608298 KH 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@@]32Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O ZINC000587608302 KH 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@@]32Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O ZINC000587608305 KH 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@]32Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O ZINC000587608306 KH 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@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587609586 KH 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@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587609587 KH 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@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587609588 KH 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@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587609589 KH Annotated Anodyne CC(=O)OC[C@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610212 KH Annotated Mild CC(=O)OC[C@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610218 KH Annotated Mild CC(=O)OC[C@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610223 KH Annotated Mild CC(=O)OC[C@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610226 KH Annotated Mild C[C@@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610367 KH Annotated Anodyne C[C@@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610369 KH Annotated Anodyne C[C@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610372 KH Annotated Anodyne C[C@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610374 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610992 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610996 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610997 KH Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610998 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)s1 ZINC000587612283 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)s1 ZINC000587612292 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)s1 ZINC000587612293 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)s1 ZINC000587612294 KH 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)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 ZINC000587612439 KH 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)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 ZINC000587612443 KH 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)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 ZINC000587612447 KH 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)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 ZINC000587612451 KH Annotated Mild Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587612576 KH Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587612577 KH Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587612578 KH Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587612579 KH Annotated Anodyne COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2=O)CC1=O ZINC000587614564 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)CC1=O ZINC000587614565 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2=O)CC1=O ZINC000587614566 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)CC1=O ZINC000587614567 KH Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587614580 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587614581 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587614582 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587614583 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587614885 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587614894 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587614897 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587614900 KH Annotated Clean O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc21 ZINC000587616202 KH Annotated Reactive O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc21 ZINC000587616211 KH Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1c(O)cc(O)cc1O[C@]2(O)Cc1ccc(O)cc1 ZINC000587616495 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1c(O)cc(O)cc1O[C@@]2(O)Cc1ccc(O)cc1 ZINC000587616498 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1c(O)cc(O)cc1O[C@]2(O)Cc1ccc(O)cc1 ZINC000587616499 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1c(O)cc(O)cc1O[C@@]2(O)Cc1ccc(O)cc1 ZINC000587616500 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587616665 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587616666 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587616667 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587616668 KH Annotated Clean CCOC(=O)c1c(CBr)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587616955 KH Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O ZINC000587617457 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O ZINC000587617458 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O ZINC000587617459 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O ZINC000587617460 KH Annotated Anodyne CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)C(F)(F)F ZINC000587617603 KH Annotated Bother O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587617658 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587617659 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587617660 KH Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587617662 KH Annotated Clean CCOC(=O)C(=O)c1c(C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587617702 KH Annotated Bother Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCSCC3)nc12 ZINC000587618716 KH Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCSCC3)nc12 ZINC000587618718 KH Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCSCC3)nc12 ZINC000587618719 KH Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCSCC3)nc12 ZINC000587618721 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587618992 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587618993 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587618995 KH Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587618996 KH Annotated Anodyne COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccn(C)n3)c2c1 ZINC000587619142 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@](O)(c3nccn3C)C(F)(F)F)c2c1 ZINC000587619205 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@](O)(c3nccn3C)C(F)(F)F)c2c1 ZINC000587619207 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3)c(C(=O)C(F)F)c2c1 ZINC000587619251 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cnn(C)c3)c2c1 ZINC000587619512 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccn(C)n3)c2c1 ZINC000587619572 KH Annotated Bother COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)CC1=O ZINC000587619659 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)CC1=O ZINC000587619662 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)CC1=O ZINC000587619664 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)CC1=O ZINC000587619666 KH Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)c4ccccc4C3=O)c2c1 ZINC000587620176 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3cnn(C)c3)c2c1 ZINC000587620191 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccn(C)n3)c(C(=O)C(F)F)c2c1 ZINC000587620198 KH Annotated Bother COC(=O)c1cccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C#N)n1 ZINC000587620218 KH Annotated Mild COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C(=O)OC ZINC000587620226 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3cnc4ccccc4c3=O)c2c1 ZINC000587620268 KH Annotated Bother CCOC(=O)C(=O)c1c(-c2cccnc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620316 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3C)c(C(=O)c3cnn(C)c3C)c2c1 ZINC000587620332 KH Annotated Bother CCOC(=O)/C(=C\N(C)C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CC ZINC000587620333 KH Annotated Bother CCOC(=O)/C(=C/N(C)C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CC ZINC000587620334 KH Annotated Bother CCn1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2N2CCOCC2)cn1 ZINC000587620441 KH Annotated Bother COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620442 KH Annotated Mild C/C=C\C/C=C/Cc1c([C@@H]2O[C@@H]2C(N)=O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620471 KH Annotated Bother C/C=C/C/C=C/Cc1c([C@@H]2O[C@@H]2C(N)=O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620473 KH Annotated Bother C/C=C/C/C=C\Cc1c([C@@H]2O[C@@H]2C(N)=O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620474 KH Annotated Bother C/C=C\C/C=C\Cc1c([C@@H]2O[C@@H]2C(N)=O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620475 KH Annotated Bother CCn1ncc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2N2CCOCC2)c1C ZINC000587620479 KH Annotated Bother CCCCCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)N[C@H]1CCOC1=O ZINC000587620482 KH Annotated Bother CCCCCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)N[C@@H]1CCOC1=O ZINC000587620483 KH Annotated Bother CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620727 KH Annotated Bother COc1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2CC(=O)O)ccn1 ZINC000587620748 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cn(C)nc3C)c(C(=O)c3cn(C)nc3C)c2c1 ZINC000587620758 KH Annotated Bother COC(=O)C(=O)c1c(-c2[nH]c(C)c(C(=O)OC)c2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620836 KH Annotated Bother CCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620848 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C[C@@H](N)C(=O)O)c2c1 ZINC000587620854 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C[C@H](N)C(=O)O)c2c1 ZINC000587620857 KH Annotated Bother COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)OC ZINC000587620883 KH Annotated Mild CCOC(=O)C1CCN(C(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)CC1 ZINC000587620887 KH Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(C#N)cc1 ZINC000587620913 KH Annotated Mild COC(=O)Cc1c(-c2ccccc2N)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620916 KH Annotated Bother COC(=O)c1c(-c2c(C)nn(C)c2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620948 KH Annotated Bother CCOC(=O)c1c(-c2cnn(CC)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620951 KH Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1[nH]c(C)c(C(=O)OC)c1C ZINC000587620965 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[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 ZINC000587620988 KH Annotated Clean COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C[C@H](O)CC#N)c(C(=O)OC(C)(C)C)c2c1 ZINC000587621009 KH Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3NC=O)c(CC(=O)O)c2c1 ZINC000587621011 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(C)=O)c(CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000587621028 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000587621067 KH Annotated Bother CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccccn1 ZINC000587621079 KH Annotated Bother CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1OCCN1C(=O)c2ccccc2C1=O ZINC000587621138 KH Annotated Bother COC(=O)c1nnn(-c2c(-c3ccccc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C(=O)OC ZINC000587621147 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(NC(C)=O)ccc3O)c(CC(=O)O)c2c1 ZINC000587621211 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CCN3C(=O)c4ccccc4C3=O)c(C(C)=O)c2c1 ZINC000587621216 KH Annotated Bother COC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CNC(=O)OC(C)(C)C ZINC000587621231 KH Annotated Bother CCn1nc(C)c(C(=O)c2c(C(=O)OC)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C ZINC000587621270 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(=O)OC(C)(C)C)c([C@H](O)CC#N)c2c1 ZINC000587621302 KH Annotated Mild COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1 ZINC000587621309 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1 ZINC000587621315 KH Annotated Bother CCOC(=O)/C(=C/N(C)C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C ZINC000587621317 KH Annotated Bother CCOC(=O)/C(=C\N(C)C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C ZINC000587621319 KH Annotated Bother CCOC(=O)c1cc(C(=O)OCC)n(-c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)n1 ZINC000587621412 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCOc3ccccc3C(N)=O)c2c1 ZINC000587621516 KH Annotated Bother COC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C(=O)OC ZINC000587621522 KH Annotated Bother CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cccnc1 ZINC000587621537 KH Annotated Bother CCOC(=O)C(=O)c1c(-c2ccccn2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621575 KH Annotated Bother COC(=O)[C@H](N=O)c1c(-c2cccnc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621598 KH Annotated Bother COC(=O)[C@@H](N=O)c1c(-c2cccnc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621599 KH Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3nc(C)c([N+](=O)[O-])c3C)c2c1 ZINC000587621600 KH Annotated Bother CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1N1CCCC1 ZINC000587621631 KH Annotated Bother CCOC(=O)c1c(CN2CCCC2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621640 KH Annotated Bother CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1N1C(=O)c2ccccc2C1=O ZINC000587621642 KH Annotated Bother CCOC(=O)c1c(-c2cc(C)nn2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621686 KH Annotated Bother CCn1nc(C)c(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(=O)OC)c1C ZINC000587621688 KH Annotated Bother COC(=O)C(=O)c1c(-c2cccc([N+](=O)[O-])c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621691 KH Annotated Bother COC(=O)C(=O)c1c(-c2ccccc2[N+](=O)[O-])[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621759 KH Annotated Bother COC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3c2c(Br)cc2n[nH]cc23)c1C(=O)OC ZINC000587622306 KH Annotated Anodyne COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3c2c(Br)cc2n[nH]cc23)c1C(=O)OC ZINC000587622899 KH Annotated Anodyne CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)[nH]c2c1c(Br)cc1n[nH]cc12 ZINC000587623379 KH Annotated Anodyne COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)OC ZINC000587623642 KH Annotated Mild CCOC(=O)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1OCCN1C(=O)c2ccccc2C1=O ZINC000587623676 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2c(C)cc(Cl)cc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587626854 KH Annotated Clean Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1=O ZINC000587627680 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cc(Cl)c(F)cc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587631402 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2ccc(F)c(Cl)c2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587631418 KH Annotated Clean CCCCCCc1[nH]c2c(C(=O)O)cccc2c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O ZINC000587637400 KH 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]c2c(C(=O)O)cccc2c1O ZINC000587638079 KH Annotated Anodyne CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2c(C(=O)O)cccc12 ZINC000587638322 KH Annotated Anodyne COC(=O)C(C(=O)OC)(C(=O)c1cc(F)cc(F)c1)c1c(-c2ccc(S(C)(=O)=O)cc2)[nH]c2cccc([N+](=O)[O-])c12 ZINC000587645669 KH Annotated Bother COC(=O)C(C(=O)OC)(C(=O)c1cc(F)cc(F)c1)c1c(-c2ccc(S(C)(=O)=O)cc2)[nH]c2cc([N+](=O)[O-])ccc12 ZINC000587645995 KH Annotated Bother CCCCCCc1[nH]c2cc([N+](=O)[O-])ccc2c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O ZINC000587646888 KH Annotated Bother CCCCCCc1[nH]c2cccc([N+](=O)[O-])c2c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O ZINC000587647683 KH Annotated Bother CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2cc([N+](=O)[O-])ccc12 ZINC000587647978 KH Annotated Bother CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2cccc([N+](=O)[O-])c12 ZINC000587648059 KH Annotated Bother CS(=O)(=O)c1ccc2[nH]c(Cc3cc(F)c(F)cc3F)c(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2c1 ZINC000587649278 KH Annotated Anodyne CS(=O)(=O)c1ccc2[nH]c(CC(=O)N3CCn4c(nnc4C(F)(F)F)C3)c(-c3cc(F)c(F)cc3F)c2c1 ZINC000587649886 KH Annotated Anodyne CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3ccc(S(C)(=O)=O)cc23)n1 ZINC000587650228 KH 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)c1[nH]c2ccc(S(C)(=O)=O)cc2c1O ZINC000587650243 KH Annotated Mild C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4ccc(S(C)(=O)=O)cc34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587650530 KH Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4ccc(S(C)(=O)=O)cc34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587650531 KH Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4ccc(S(C)(=O)=O)cc34)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587650532 KH Annotated Mild C[C@]12C=CC(=O)[C@@H](Cc3c(CNc4c(O)ccc(C(=O)O)c4O)[nH]c4ccc(S(C)(=O)=O)cc34)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587650533 KH Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2ccc(S(C)(=O)=O)cc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587650905 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2ccc(S(C)(=O)=O)cc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587650906 KH Annotated Clean CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2ncc3ccc(Cl)cc3c2=O)CC1 ZINC000587652328 KH Annotated Bother O=C(c1ccn(Cn2cc(Br)cn2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587653827 KH Annotated Anodyne CCn1c(CCn2nc(C)c(Br)c2C)nnc1SCC(=O)n1ncc2ccc(Cl)cc2c1=O ZINC000587654549 KH Annotated Anodyne CCCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)ccc1N ZINC000587655253 KH Annotated Anodyne O=C(c1nc(-c2cn(-c3cccc(F)c3)nn2)no1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587656034 KH Annotated Anodyne O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587656314 KH Annotated Anodyne O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587658029 KH Annotated Anodyne O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587658038 KH Annotated Bother CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)C2)c(C)n1 ZINC000587658250 KH Annotated Anodyne CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)C2)c(C)n1 ZINC000587658251 KH Annotated Anodyne CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 ZINC000587659138 KH Annotated Anodyne CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587659143 KH Annotated Bother O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000587661739 KH Annotated Bother COc1cc2c(cc1OC)[C@@H](CC(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)N(S(C)(=O)=O)CC2 ZINC000587662120 KH Annotated Anodyne COc1cc2c(cc1OC)[C@H](CC(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)N(S(C)(=O)=O)CC2 ZINC000587662121 KH Annotated Anodyne CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 ZINC000587662207 KH Annotated Anodyne CCn1c(SCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nnc1-c1cc(C)n(C)n1 ZINC000587662238 KH Annotated Anodyne CC(C)Cn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587662262 KH Annotated Anodyne CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000587662383 KH Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3[nH]cnc3C(=O)NC)c(=O)c3ccccc23)c(O)c1 ZINC000587663471 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3ncn4nccc4c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587663534 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN(C)S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587663539 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3cnc4c(cnn4C)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587663619 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3nc(NN)c(Cl)c(N)c3Cl)c(=O)c3ccccc23)c(O)c1 ZINC000587664281 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN3CCS(=O)(=O)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587664576 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587664709 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(Cn4cc(Cl)cn4)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587665214 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)NS(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587665268 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)NS(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 ZINC000587665270 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(Cn4cc(Br)cn4)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587665382 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3[nH]nc([N+](=O)[O-])c3Br)c(=O)c3ccccc23)c(O)c1 ZINC000587665443 KH Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)c(=O)c3ccccc23)c(O)c1 ZINC000587666086 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)NC(C)C)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587666462 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587666476 KH Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c(=O)c3ccccc23)c(O)c1 ZINC000587666477 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587666488 KH Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587666493 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587666540 KH Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587666541 KH Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(=O)c4c(ncn4CC)n(Cc4ccccc4)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667219 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3n[nH]cc3I)c(=O)c3ccccc23)c(O)c1 ZINC000587667407 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3nn(C)cc3I)c(=O)c3ccccc23)c(O)c1 ZINC000587667434 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587667446 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN(C(=O)c4ccccc4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587667465 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587667508 KH Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)c4cn(CC)nc4C)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667529 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cn(CC)nc4C)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667530 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3c(I)cnn3C)c(=O)c3ccccc23)c(O)c1 ZINC000587667559 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(N4C(=O)C=CC4=O)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587667685 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(NN)cc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667721 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(NN)cc4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667722 KH Annotated Anodyne CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1 ZINC000587667852 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667912 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667913 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3nc4cc(S(=O)(=O)N(C)C)ccc4o3)c(=O)c3ccccc23)c(O)c1 ZINC000587667938 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCn3c(O)nc4ccccc4c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667943 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587667953 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(Cn4nc(C)cc4C)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587667956 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cn3cnc4c(cnn4-c4ccccc4)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587668100 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3sc(N4CCOCC4)nc3C)c(=O)c3ccccc23)c(O)c1 ZINC000587668473 KH Annotated Anodyne CCOc1ccc(-c2nn(-c3nc(C(=O)NN)c(Cl)c(N)c3Cl)c(=O)c3ccccc23)cc1OCC ZINC000587668478 KH Annotated Reactive CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCCC4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587668742 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(NN)cc4)C3)c(=O)c3ccccc23)cc1OCC ZINC000587669129 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(NN)cc4)C3)c(=O)c3ccccc23)cc1OCC ZINC000587669144 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)c(=O)c3ccccc23)cc1OCC ZINC000587669153 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C[S@](=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587669179 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C[S@@](=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587669184 KH Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)NC(C)C)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587669211 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587669299 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CCn3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)cc1OCC ZINC000587669343 KH Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)c(=O)c3ccccc23)cc1OCC ZINC000587669367 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)c(=O)c3ccccc23)cc1OCC ZINC000587669431 KH Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@H](C)n3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)cc1OCC ZINC000587669496 KH Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)cc1OCC ZINC000587669498 KH Annotated Bother CCOc1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)CC)C3)c(=O)c3ccccc23)cc1OCC ZINC000587669688 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)CC)C3)c(=O)c3ccccc23)cc1OCC ZINC000587669693 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3c(=O)c4c(ncn4CCOC)n(Cc4ccccc4)c3=O)c(=O)c3ccccc23)cc1OCC ZINC000587669708 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CCCCN3C(=O)CN(C)C3=O)c(=O)c3ccccc23)cc1OCC ZINC000587669723 KH Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)NC4CC4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587669755 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cc3csc(N4CCOCC4)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587669783 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c(=O)c3ccccc23)c(O)c1 ZINC000587669881 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccccc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587670072 KH Annotated Anodyne CCOc1ccc(-c2nn(-c3ccccc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)cc1OCC ZINC000587670158 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3c(=O)c4c(ncn4CC)n(Cc4ccccc4)c3=O)c(=O)c3ccccc23)cc1OCC ZINC000587670177 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3c(O)nc4ccccc4c3=O)c(=O)c3ccccc23)cc1OCC ZINC000587670205 KH Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)cc1OCC ZINC000587670352 KH Annotated Bother CCN(CC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587670563 KH Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587670718 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3csc(N4CCOCC4)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587670731 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3n[nH]cc3I)c(=O)c3ccccc23)cc1OCC ZINC000587670863 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3c(I)cnn3C)c(=O)c3ccccc23)cc1OCC ZINC000587671143 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c(=O)c3ccccc23)cc1OCC ZINC000587671195 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CN3CCN(C(=O)c4ccccc4)CC3)c(=O)c3ccccc23)cc1OCC ZINC000587671200 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C[S@](=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587671210 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C[S@@](=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587671212 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)CC)CC3)c(=O)c3ccccc23)cc1OCC ZINC000587671214 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587671274 KH Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3nc4ccc(C(=O)NN)cc4s3)c(=O)c3ccccc23)c(O)c1 ZINC000587671302 KH Annotated Reactive CCOc1ccc(-c2nn(C(=O)CCSSCCC(=O)NN)c(=O)c3ccccc23)cc1OCC ZINC000587671314 KH Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587671502 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3[nH]nc([N+](=O)[O-])c3Br)c(=O)c3ccccc23)cc1OCC ZINC000587671551 KH Annotated Bother CCN(CC)c1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587671557 KH Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3nn(C)cc3I)c(=O)c3ccccc23)cc1OCC ZINC000587672721 KH Annotated Anodyne COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676286 KH Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676287 KH Annotated Anodyne COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676288 KH Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC(N)=O ZINC000587676289 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587677481 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587677485 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587677487 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587677488 KH Annotated Anodyne COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587677857 KH Annotated Anodyne COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587677859 KH Annotated Anodyne COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587677861 KH Annotated Anodyne COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O ZINC000587677863 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587678768 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587678771 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587678775 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(=O)N(C)C)c1ccc(Br)cc12 ZINC000587678777 KH Annotated Anodyne CCn1c(=O)c([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587683870 KH Annotated Reactive CCn1c(=O)c([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587683882 KH Annotated Reactive CCn1c(=O)c([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587683886 KH Annotated Reactive CCn1c(=O)c([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587683891 KH Annotated Reactive CCn1c(=O)c([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587684545 KH Annotated Reactive CCn1c(=O)c([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587684547 KH Annotated Reactive CCn1c(=O)c([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587684549 KH Annotated Reactive CCn1c(=O)c([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587684551 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587687699 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@]1(c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587687717 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@@]1(c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587687718 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587687719 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@]1(c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587688793 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@@]1(c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587688794 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@]1(c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587688795 KH Annotated Reactive Cc1nn(C)cc1C(=O)[C@H](Cl)[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587688796 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@@]2(c3cnn(C)c3C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C ZINC000587689122 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@]2(c3cnn(C)c3C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C ZINC000587689123 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@@]2(c3cnn(C)c3C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C ZINC000587689124 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@]2(c3cnn(C)c3C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C ZINC000587689125 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@]2(c3cnn(C)c3C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C ZINC000587689514 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@@]2(c3cnn(C)c3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C ZINC000587689515 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@]2(c3cnn(C)c3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C ZINC000587689516 KH Annotated Reactive Cc1c(C(=O)[C@H](Cl)[C@@]2(c3cnn(C)c3C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C ZINC000587689517 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl)C(=O)[C@H](O)C[C@H]2O ZINC000587708273 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](O)C[C@@H](O)C(=O)[C@H]2C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl ZINC000587708275 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl)C(=O)[C@@H](O)C[C@H]2O ZINC000587708276 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](O)C[C@H](O)C(=O)[C@H]2C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl ZINC000587708277 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](O)C[C@H](O)C(=O)[C@H]2C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl ZINC000587709044 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](O)C[C@@H](O)C(=O)[C@H]2C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl ZINC000587709045 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl)C(=O)[C@H](O)C[C@H]2O ZINC000587709046 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl)C(=O)[C@@H](O)C[C@H]2O ZINC000587709047 KH Annotated Anodyne CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727002 KH Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727003 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727004 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727005 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587727038 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587727039 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587727040 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587727041 KH Annotated Clean C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587727302 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587727303 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@@H]1C ZINC000587727304 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@@H]1C ZINC000587727305 KH Annotated Clean C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587727306 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587727307 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587727308 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587727309 KH Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727390 KH Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727391 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727392 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)cc21 ZINC000587727393 KH Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587729326 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587729327 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587729328 KH Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587729329 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587729890 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587729897 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587729898 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587729899 KH Annotated Clean COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587731155 KH Annotated Clean COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587731164 KH Annotated Clean COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587731165 KH Annotated Clean COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587731166 KH Annotated Clean C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587731308 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587731311 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@@H]1C ZINC000587731314 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@@H]1C ZINC000587731317 KH Annotated Clean C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587731319 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587731322 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587731325 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OC[C@H]1C ZINC000587731328 KH Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587733022 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587733026 KH Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587733031 KH Annotated Clean CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000587733033 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587733098 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587733149 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587733152 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587733156 KH Annotated Clean COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587733486 KH Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587733487 KH Annotated Anodyne COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587733488 KH Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587733489 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587734869 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587734870 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587734871 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(N3CCOCC3)c(F)cc12 ZINC000587734872 KH Annotated Clean COCCn1cc([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587735179 KH Annotated Mild COCCn1cc([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587735180 KH Annotated Mild COCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587735181 KH Annotated Mild COCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587735182 KH Annotated Mild COCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587735203 KH Annotated Mild COCCn1cc([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587735204 KH Annotated Mild COCCn1cc([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587735205 KH Annotated Mild COCCn1cc([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587735206 KH Annotated Mild COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587735873 KH Annotated Clean COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587735875 KH Annotated Clean COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587735878 KH Annotated Clean COc1c(N2CCNCC2)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587735879 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587736578 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587736583 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587736588 KH Annotated Clean COC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587736593 KH Annotated Clean COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587736733 KH Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587736734 KH Annotated Anodyne COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587736737 KH Annotated Anodyne COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587736741 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587736779 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587736780 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587736783 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(N3CCNCC3)c(F)cc12 ZINC000587736786 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)N1 ZINC000587740329 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)N1 ZINC000587740350 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587740352 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587740355 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587744234 KH Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587744236 KH Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2[C@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587744237 KH Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587744240 KH Annotated Bother CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587744528 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587744535 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587744536 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587744537 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587745271 KH Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587745274 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)N1 ZINC000587745277 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)N1 ZINC000587745280 KH Annotated Clean COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745336 KH Annotated Mild COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745337 KH Annotated Mild COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745338 KH Annotated Mild COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587745339 KH Annotated Mild CCOC(=O)C(=O)C[C@@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587745741 KH Annotated Clean CCOC(=O)C(=O)C[C@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587745745 KH Annotated Clean CCOC(=O)C(=O)C[C@@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587745747 KH Annotated Clean CCOC(=O)C(=O)C[C@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587745748 KH Annotated Clean CCOC(=O)C(=O)C[C@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587746662 KH Annotated Clean CCOC(=O)C(=O)C[C@@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587746663 KH Annotated Clean CCOC(=O)C(=O)C[C@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587746664 KH Annotated Clean CCOC(=O)C(=O)C[C@@]1(c2cc(C)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587746665 KH Annotated Clean CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)[C@H]1c1ccc(OC)cc1 ZINC000587747747 KH Annotated Anodyne CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)[C@H]1c1ccc(OC)cc1 ZINC000587747748 KH Annotated Anodyne CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)[C@@H]1c1ccc(OC)cc1 ZINC000587747749 KH Annotated Anodyne CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)[C@@H]1c1ccc(OC)cc1 ZINC000587747750 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587747751 KH Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587747752 KH Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587747753 KH Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])N1 ZINC000587747754 KH Annotated Bother CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)[C@H]1c1ccc(OC)cc1 ZINC000587748107 KH Annotated Anodyne CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)[C@H]1c1ccc(OC)cc1 ZINC000587748110 KH Annotated Anodyne CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)[C@@H]1c1ccc(OC)cc1 ZINC000587748113 KH Annotated Anodyne CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)[C@@H]1c1ccc(OC)cc1 ZINC000587748115 KH Annotated Anodyne COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749732 KH Annotated Mild COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749733 KH Annotated Mild COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749735 KH Annotated Mild COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587749737 KH Annotated Mild CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(N[C@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1C3=O ZINC000587750031 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(N[C@@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1C3=O ZINC000587750032 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(N[C@@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1C3=O ZINC000587750034 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(N[C@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1C3=O ZINC000587750039 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750255 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750256 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750257 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750258 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(N[C@@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1C3=O ZINC000587751744 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(N[C@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1C3=O ZINC000587751750 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(N[C@@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1C3=O ZINC000587751755 KH Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(N[C@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1C3=O ZINC000587751758 KH Annotated Clean 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)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](C)O ZINC000587754727 KH 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)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](C)O ZINC000587754734 KH 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)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](C)O ZINC000587754737 KH 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)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](C)O ZINC000587754740 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)N[C@@H](C)Cc3ccc(F)c(Br)c31)c(=O)n2C ZINC000587755649 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)N[C@H](C)Cc3ccc(F)c(Br)c31)c(=O)n2C ZINC000587755650 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)N[C@@H](C)Cc3ccc(F)c(Br)c31)c(=O)n2C ZINC000587755651 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)N[C@H](C)Cc3ccc(F)c(Br)c31)c(=O)n2C ZINC000587755652 KH 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)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](C)O ZINC000587755742 KH 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)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](C)O ZINC000587755745 KH 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)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](C)O ZINC000587755747 KH 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)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](C)O ZINC000587755750 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)c2ccccc21 ZINC000587757318 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)c2ccccc21 ZINC000587757332 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)c2ccccc21 ZINC000587757336 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)c2ccccc21 ZINC000587757339 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587758694 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587758695 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587758696 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587758697 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587758802 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587758806 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587758812 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587758816 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)cc1 ZINC000587759229 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)cc1 ZINC000587759231 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)cc1 ZINC000587759234 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)cc1 ZINC000587759236 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)N[C@@H](C)Cc3cc(Br)c(F)cc31)c(=O)n2C ZINC000587759389 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)N[C@H](C)Cc3cc(Br)c(F)cc31)c(=O)n2C ZINC000587759390 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)N[C@@H](C)Cc3cc(Br)c(F)cc31)c(=O)n2C ZINC000587759392 KH Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)N[C@H](C)Cc3cc(Br)c(F)cc31)c(=O)n2C ZINC000587759395 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587759556 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587759557 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587759558 KH Annotated Anodyne COc1ccc([C@@H]2[C@H]([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)cc1 ZINC000587759559 KH Annotated Anodyne CCOC(=O)[C@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587759592 KH Annotated Anodyne CCOC(=O)[C@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587759593 KH Annotated Anodyne CCOC(=O)[C@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587759594 KH Annotated Anodyne CCOC(=O)[C@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587759595 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)c1 ZINC000587761083 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)c1 ZINC000587761084 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)c1 ZINC000587761085 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)c1 ZINC000587761086 KH Annotated Anodyne CCOC(=O)[C@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587761244 KH Annotated Anodyne CCOC(=O)[C@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587761245 KH Annotated Anodyne CCOC(=O)[C@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587761246 KH Annotated Anodyne CCOC(=O)[C@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587761247 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)cc1 ZINC000587761342 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)cc1 ZINC000587761344 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)cc1 ZINC000587761346 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2CCC(=O)O)cc1 ZINC000587761347 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)c1 ZINC000587761537 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)c1 ZINC000587761538 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)c1 ZINC000587761539 KH Annotated Anodyne COc1cccc([C@@H]2[C@H](C(C)=O)[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2CCC(=O)O)c1 ZINC000587761540 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)c2ccccc21 ZINC000587761803 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)c2ccccc21 ZINC000587761804 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)c2ccccc21 ZINC000587761805 KH Annotated Anodyne CC(=O)n1nc(N2C(=O)C=C([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)c2ccccc21 ZINC000587761806 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587762304 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587762305 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587762306 KH Annotated Anodyne COc1cccc([C@@H]2[C@H]([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)C(=O)N2CCC(=O)O)c1 ZINC000587762307 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762464 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762465 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762466 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587762467 KH Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587762809 KH Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587762811 KH Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587762813 KH Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587762815 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587763222 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587763223 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587763224 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587763225 KH Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587763511 KH Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587763513 KH Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587763515 KH Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587763517 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763555 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763557 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763560 KH Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587763562 KH Annotated Anodyne CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1 ZINC000587763936 KH Annotated Anodyne CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1 ZINC000587763938 KH Annotated Anodyne CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1 ZINC000587763939 KH Annotated Anodyne CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1 ZINC000587763940 KH Annotated Anodyne C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587764306 KH Annotated Anodyne C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587764307 KH Annotated Anodyne C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587764308 KH Annotated Anodyne C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587764309 KH Annotated Anodyne CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1 ZINC000587764912 KH Annotated Anodyne CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1 ZINC000587764913 KH Annotated Anodyne CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1 ZINC000587764914 KH Annotated Anodyne CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1 ZINC000587764915 KH Annotated Anodyne C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587766544 KH Annotated Anodyne C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587766545 KH Annotated Anodyne C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587766547 KH Annotated Anodyne C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587766549 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@H]2C(=O)NCC(=O)O ZINC000587766633 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@H]2C(=O)NCC(=O)O ZINC000587766651 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@@H]2C(=O)NCC(=O)O ZINC000587766654 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@@H]2C(=O)NCC(=O)O ZINC000587766658 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587766838 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587766840 KH Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587766841 KH Annotated Anodyne COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587766843 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccc(OCC(=O)O)cc1O2 ZINC000587767582 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccc(OCC(=O)O)cc1O2 ZINC000587767583 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccc(OCC(=O)O)cc1O2 ZINC000587767586 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccc(OCC(=O)O)cc1O2 ZINC000587767588 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)N2C ZINC000587769031 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)N2C ZINC000587769033 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13N[C@H](C)Cc1ccc(F)c(Br)c13)N2C ZINC000587769034 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13N[C@H](C)Cc1ccc(F)c(Br)c13)N2C ZINC000587769035 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccc(O)c(O)c1O2 ZINC000587769180 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccc(O)c(O)c1O2 ZINC000587769182 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccc(O)c(O)c1O2 ZINC000587769185 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccc(O)c(O)c1O2 ZINC000587769188 KH Annotated Clean COCCn1cc([C@@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587769322 KH Annotated Mild COCCn1cc([C@@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587769327 KH Annotated Mild COCCn1cc([C@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587769329 KH Annotated Mild COCCn1cc([C@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O ZINC000587769332 KH Annotated Mild COCCn1cc([C@@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587769438 KH Annotated Mild COCCn1cc([C@@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587769442 KH Annotated Mild COCCn1cc([C@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587769445 KH Annotated Mild COCCn1cc([C@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O ZINC000587769448 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@H]2C(=O)NCC(=O)O ZINC000587769533 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@H]2C(=O)NCC(=O)O ZINC000587769534 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@@H]2C(=O)NCC(=O)O ZINC000587769536 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(Cc1ccccc1)C(=O)[C@@H]2C(=O)NCC(=O)O ZINC000587769538 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccc(O)c(O)c1O2 ZINC000587769620 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccc(O)c(O)c1O2 ZINC000587769621 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccc(O)c(O)c1O2 ZINC000587769622 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccc(O)c(O)c1O2 ZINC000587769623 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccc(OCC(=O)O)cc1O2 ZINC000587769684 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccc(OCC(=O)O)cc1O2 ZINC000587769685 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccc(OCC(=O)O)cc1O2 ZINC000587769686 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccc(OCC(=O)O)cc1O2 ZINC000587769687 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587769879 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587769887 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587769891 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587769894 KH Annotated Clean CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13N[C@H](C)Cc1cc(Br)c(F)cc13)N2C ZINC000587772883 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13N[C@H](C)Cc1cc(Br)c(F)cc13)N2C ZINC000587772886 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)N2C ZINC000587772889 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)N2C ZINC000587772892 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587775744 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587775745 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587775746 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c2)N1 ZINC000587775747 KH Annotated Clean COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587776545 KH Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587776549 KH Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587776552 KH Annotated Anodyne COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587776554 KH Annotated Anodyne COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777265 KH Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777266 KH Annotated Anodyne COC(=O)[C@@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777267 KH Annotated Anodyne COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777268 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC(=O)OCc3ccccc3)nc1-2 ZINC000587781006 KH Annotated Anodyne COC(=O)Cc1ccccc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587783058 KH Annotated Anodyne COC(=O)Cc1ccccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587783063 KH Annotated Anodyne COc1cc(/C=C/c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc(O)c1O ZINC000587785551 KH Annotated Clean COc1cc(/C=C\c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc(O)c1O ZINC000587785557 KH Annotated Clean COc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc(OC)c1O ZINC000587785888 KH Annotated Anodyne COc1ccc(C=O)cc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587786595 KH Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587787122 KH Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 ZINC000587787559 KH Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587787807 KH Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 ZINC000587788280 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587792456 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587792463 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587792464 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587792465 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587793696 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587793697 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587793698 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587793699 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587795315 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587795316 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587795317 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587795318 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587796626 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587796627 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587796628 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587796629 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796828 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796829 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796830 KH Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796831 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796886 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796889 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796890 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587796891 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587797285 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587797288 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587797291 KH Annotated Anodyne COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587797293 KH Annotated Anodyne COc1ccc(C=O)c(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)c1OC ZINC000587797735 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587798333 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587798334 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587798335 KH Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587798336 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587799143 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587799145 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587799148 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](CC(=O)O)NC(=O)[C@H]1[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]12 ZINC000587799150 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31N[C@H](C)Cc3cc(Br)c(F)cc31)C2=O ZINC000587799344 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31N[C@@H](C)Cc3cc(Br)c(F)cc31)C2=O ZINC000587799349 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587799353 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587799356 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587799358 KH Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587799360 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31N[C@H](C)Cc3ccc(F)c(Br)c31)C2=O ZINC000587799618 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31N[C@@H](C)Cc3ccc(F)c(Br)c31)C2=O ZINC000587799619 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587799641 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587799643 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587800804 KH Annotated Anodyne CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587800805 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587820234 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587820238 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@H]4CC[C@]5(O)C(=O)CO)[C@]3(C)CC2)N1 ZINC000587820242 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587820245 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@@H]4CC[C@]5(O)C(=O)CO)[C@@]3(C)CC2)N1 ZINC000587820248 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@H]4CC[C@]5(O)C(=O)CO)[C@@]3(C)CC2)N1 ZINC000587820251 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@@H]4CC[C@]5(O)C(=O)CO)[C@]3(C)CC2)N1 ZINC000587820255 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587820260 KH Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)N[C@@H](C)Cc1cc(Br)c(F)cc15 ZINC000587820814 KH Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)N[C@H](C)Cc1cc(Br)c(F)cc15 ZINC000587820815 KH Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)N[C@@H](C)Cc1cc(Br)c(F)cc15 ZINC000587820816 KH Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)N[C@H](C)Cc1cc(Br)c(F)cc15 ZINC000587820817 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821797 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821800 KH Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821803 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821807 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821810 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821813 KH Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821817 KH Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587821821 KH Annotated Mild CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)N[C@H](C)Cc1ccc(F)c(Br)c15 ZINC000587822199 KH Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)N[C@@H](C)Cc1ccc(F)c(Br)c15 ZINC000587822202 KH Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)N[C@H](C)Cc1ccc(F)c(Br)c15 ZINC000587822204 KH Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)N[C@@H](C)Cc1ccc(F)c(Br)c15 ZINC000587822207 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823495 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823497 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823499 KH Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823502 KH Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823504 KH Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823507 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823509 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@]2(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)N1 ZINC000587823510 KH Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587823989 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587823992 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@H]4CC[C@]5(O)C(=O)CO)[C@@]3(C)CC2)N1 ZINC000587823995 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@@H]4CC[C@]5(O)C(=O)CO)[C@]3(C)CC2)N1 ZINC000587823999 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587824002 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 ZINC000587824006 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@@H]4CC[C@]5(O)C(=O)CO)[C@@]3(C)CC2)N1 ZINC000587824009 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3[C@H](O)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@H]4CC[C@]5(O)C(=O)CO)[C@]3(C)CC2)N1 ZINC000587824011 KH Annotated Anodyne C[C@@H]1CC2=C([C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)C2)[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587830094 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](C)CC3=C2[C@@H]2C(=O)c4cccc(O)c4[C@H](O)[C@]2(O)[C@H](O)C3)N1 ZINC000587830101 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](C)CC3=C2[C@@H]2C(=O)c4cccc(O)c4[C@H](O)[C@]2(O)[C@H](O)C3)N1 ZINC000587830106 KH Annotated Anodyne C[C@@H]1CC2=C([C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)C2)[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587830109 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587831127 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587831128 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587831129 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587831130 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587831601 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587831603 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587831604 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587831605 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587831896 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587831900 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587831908 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587831917 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC2=O)N1 ZINC000587832394 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC2=O)N1 ZINC000587832404 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC2=O)N1 ZINC000587832407 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC2=O)N1 ZINC000587832410 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587832479 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587832482 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587832483 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587832486 KH Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)CC1=O ZINC000587832739 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C2=O)CC1=O ZINC000587832743 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)CC1=O ZINC000587832744 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C2=O)CC1=O ZINC000587832747 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@]2(O)Cc1ccc(O)cc1 ZINC000587832847 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@@]2(O)Cc1ccc(O)cc1 ZINC000587832848 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@]2(O)Cc1ccc(O)cc1 ZINC000587832849 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@@]2(O)Cc1ccc(O)cc1 ZINC000587832850 KH Annotated Clean C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@H]21 ZINC000587832913 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@@H]21 ZINC000587832917 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@@H]2[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cccc(O)c2[C@H]1O ZINC000587832920 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@@H]2[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cccc(O)c2[C@H]1O ZINC000587832923 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3C[C@@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833007 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3C[C@@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833008 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3C[C@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833009 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3C[C@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833010 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3C[C@@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833033 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3C[C@@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833034 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3C[C@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833035 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3C[C@]4(O)COc5c(ccc(O)c5O)C4=C3CC2=O)N1 ZINC000587833036 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@]2(O)Cc1ccc(O)cc1 ZINC000587833226 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@@]2(O)Cc1ccc(O)cc1 ZINC000587833229 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@]2(O)Cc1ccc(O)cc1 ZINC000587833231 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@@]2(O)Cc1ccc(O)cc1 ZINC000587833234 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587833284 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587833286 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587833287 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587833288 KH Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)CC1=O ZINC000587834149 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)CC1=O ZINC000587834150 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C2=O)CC1=O ZINC000587834151 KH Annotated Mild COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C2=O)CC1=O ZINC000587834152 KH Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](C)CC3=C2[C@@H]2C(=O)c4cccc(O)c4[C@H](O)[C@]2(O)[C@H](O)C3)N1 ZINC000587834648 KH Annotated Anodyne C[C@@H]1CC2=C([C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)C2)[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587834651 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C)CC3=C2[C@@H]2C(=O)c4cccc(O)c4[C@H](O)[C@]2(O)[C@H](O)C3)N1 ZINC000587834655 KH Annotated Anodyne C[C@@H]1CC2=C([C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)C2)[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587834658 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587834731 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587834732 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587834733 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587834734 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587835303 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587835304 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587835305 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 ZINC000587835306 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587835395 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587835396 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587835397 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 ZINC000587835398 KH Annotated Clean C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@H]21 ZINC000587835461 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@@H]2[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cccc(O)c2[C@H]1O ZINC000587835462 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@@H]2[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cccc(O)c2[C@H]1O ZINC000587835463 KH Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@H]21 ZINC000587835464 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC2=O)N1 ZINC000587835763 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC2=O)N1 ZINC000587835766 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC2=O)N1 ZINC000587835768 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC2=O)N1 ZINC000587835769 KH Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587835942 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587835945 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587835948 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587835950 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587836289 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587836290 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 ZINC000587836291 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 ZINC000587836292 KH Annotated Clean COc1cc2c(c3oc(=O)c4c(c13)CC[C@@]41N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587836563 KH Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC[C@@]41N[C@H](C)Cc3cc(Br)c(F)cc31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587836564 KH Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC[C@]41N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587836565 KH Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC[C@]41N[C@H](C)Cc3cc(Br)c(F)cc31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587836566 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@]2(C)[C@@]12CO2 ZINC000587836771 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@]2(C)[C@@]12CO2 ZINC000587836772 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@]2(C)[C@@]12CO2 ZINC000587836773 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@]2(C)[C@@]12CO2 ZINC000587836774 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@@]1(C=CC[C@H](C)OC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836809 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@@]1(C=CC[C@H](C)OC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836810 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@]1(C=CC[C@H](C)OC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836811 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@]1(C=CC[C@H](C)OC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587836812 KH Annotated Anodyne CC(=O)[C@@H]1C(=O)C=C2Oc3c([C@]4(C)N[C@@H](C)Cc5ccc(F)c(Br)c54)c(O)c(C)c(O)c3[C@@]2(C)C1=O ZINC000587837219 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)[C@]2(C)C1=O ZINC000587837220 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@]2(C)C1=O ZINC000587837221 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c([C@]4(C)N[C@H](C)Cc5ccc(F)c(Br)c54)c(O)c(C)c(O)c3[C@@]2(C)C1=O ZINC000587837222 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)[C@]2(C)C1=O ZINC000587837223 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@]2(C)C1=O ZINC000587837224 KH Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837529 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837530 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837531 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837532 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837779 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837780 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837781 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O[C@@H](O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)N1 ZINC000587837784 KH Annotated Anodyne CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)[C@@]2(C)C1=O ZINC000587837874 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)[C@]2(C)C1=O ZINC000587837877 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@@]2(C)C1=O ZINC000587837878 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@]2(C)C1=O ZINC000587837879 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)[C@]2(C)C1=O ZINC000587837883 KH Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3[C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@]2(C)C1=O ZINC000587837884 KH Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@@]13N[C@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587838039 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587838043 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@]13N[C@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587838045 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)C2(C)C ZINC000587838047 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587838075 KH Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587838082 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587838084 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587838085 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587838100 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587838102 KH Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587838103 KH Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587838105 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587838299 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587838300 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587838301 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587838302 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587838389 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587838390 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587838391 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587838392 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@@]1(C=CC[C@H](C)OC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838490 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@]1(C=CC[C@H](C)OC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838492 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@]1(C=CC[C@H](C)OC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838494 KH Annotated Anodyne COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@@]1(C=CC[C@H](C)OC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838497 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838609 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838610 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838611 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838612 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587838673 KH Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587838674 KH Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587838675 KH Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587838676 KH Annotated Reactive CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838701 KH Annotated Anodyne CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838702 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838703 KH Annotated Anodyne CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838704 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838945 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838947 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838950 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(S(=O)(=O)O)c(N)c12 ZINC000587838951 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839684 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839689 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839692 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839693 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839854 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839856 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839857 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839859 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839941 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839942 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839944 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)N1 ZINC000587839946 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@@]2(C)[C@@]12CO2 ZINC000587839974 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@@]2(C)[C@@]12CO2 ZINC000587839975 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@]2(C)[C@@]12CO2 ZINC000587839976 KH Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)[C@@]2(C)[C@@]12CO2 ZINC000587839977 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587840136 KH Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587840137 KH Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587840138 KH Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(O)c(NS(C)(=O)=O)c2)N1 ZINC000587840139 KH Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587840170 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587840171 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587840172 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 ZINC000587840173 KH Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC[C@@]41N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587840222 KH Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC[C@@]41N[C@H](C)Cc3ccc(F)c(Br)c31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587840223 KH Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC[C@]41N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587840224 KH Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC[C@]41N[C@H](C)Cc3ccc(F)c(Br)c31)[C@]1(O)C=CO[C@@H]1O2 ZINC000587840225 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)N1 ZINC000587840355 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)N1 ZINC000587840356 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)N1 ZINC000587840358 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)N1 ZINC000587840360 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@@]13N[C@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587840512 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587840513 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587840514 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)[C@]13N[C@H](C)Cc1cc(Br)c(F)cc13)C2(C)C ZINC000587840515 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840988 KH Annotated Anodyne CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840990 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840992 KH Annotated Anodyne CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840994 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587841144 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587841145 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587841146 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(S(=O)(=O)O)c1N ZINC000587841147 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841186 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841187 KH Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841188 KH Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841189 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587841519 KH Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587841521 KH Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587841524 KH Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1 ZINC000587841526 KH Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843053 KH Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843055 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843056 KH Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843058 KH Annotated Reactive Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)s1 ZINC000587843656 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)s1 ZINC000587843664 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)s1 ZINC000587843666 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)s1 ZINC000587843668 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587846000 KH Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587846001 KH Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587846002 KH Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587846003 KH Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587846437 KH Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587846447 KH Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC(=O)[C@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587846450 KH Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC(=O)[C@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587846452 KH Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587847075 KH Annotated Bother C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587847078 KH Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587847080 KH Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 ZINC000587847081 KH Annotated Bother Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)s1 ZINC000587848128 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)s1 ZINC000587848129 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)s1 ZINC000587848130 KH Annotated Anodyne Cc1cnc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)s1 ZINC000587848131 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587848700 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587848701 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587848702 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587848703 KH Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587848867 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587848868 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587848869 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587848870 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587849099 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587849101 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587849103 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)c(O)c1)[C@H]2O ZINC000587849105 KH Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@]32N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O ZINC000587849478 KH 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@]32N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O ZINC000587849479 KH 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@@]32N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O ZINC000587849480 KH 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@@]32N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O ZINC000587849481 KH Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850022 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850023 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850024 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850025 KH Annotated Clean COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@@H](C)Cc3ccc(F)c(Br)c31)cn2COP(=O)(O)O ZINC000587850050 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@H](C)Cc3ccc(F)c(Br)c31)cn2COP(=O)(O)O ZINC000587850051 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@H](C)Cc3ccc(F)c(Br)c31)cn2COP(=O)(O)O ZINC000587850052 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@@H](C)Cc3ccc(F)c(Br)c31)cn2COP(=O)(O)O ZINC000587850053 KH Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587850070 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587850071 KH Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587850072 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587850073 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850326 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850331 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850333 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587850336 KH Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC(=O)[C@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587850388 KH Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC(=O)[C@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587850392 KH Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587850395 KH Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N1 ZINC000587850398 KH Annotated Bother COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@@H](C)Cc3cc(Br)c(F)cc31)cn2COP(=O)(O)O ZINC000587851323 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@H](C)Cc3cc(Br)c(F)cc31)cn2COP(=O)(O)O ZINC000587851324 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@H](C)Cc3cc(Br)c(F)cc31)cn2COP(=O)(O)O ZINC000587851325 KH Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)N[C@@H](C)Cc3cc(Br)c(F)cc31)cn2COP(=O)(O)O ZINC000587851326 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587851477 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587851478 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587851479 KH Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587851480 KH Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587851513 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587851514 KH Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587851515 KH Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccc(O)cc1)[C@H]2O ZINC000587851518 KH Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@]32N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O ZINC000587851558 KH 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@@]32N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O ZINC000587851562 KH 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@@]32N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O ZINC000587851566 KH 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@]32N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O ZINC000587851570 KH Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O ZINC000587859844 KH Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000587860195 KH Annotated Anodyne CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000587860197 KH Annotated Anodyne CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC ZINC000587863478 KH Annotated Bother COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587863491 KH Annotated Anodyne COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000587863536 KH Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O ZINC000587865863 KH Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000587866773 KH Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(Cn2nc(C)c(Br)c2C)n1 ZINC000587866925 KH Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O ZINC000587868951 KH Annotated Anodyne CCn1c(SCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nnc1-c1cc(C)n(C)n1 ZINC000587869079 KH Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000587869139 KH Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000587869419 KH Annotated Anodyne COc1cc2c(cc1OC)[C@@H](CC(=O)n1nc(-c3ccc(C(F)(F)F)nc3)cc1OC)N(S(C)(=O)=O)CC2 ZINC000587869676 KH Annotated Anodyne COc1cc2c(cc1OC)[C@H](CC(=O)n1nc(-c3ccc(C(F)(F)F)nc3)cc1OC)N(S(C)(=O)=O)CC2 ZINC000587869677 KH Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000587869856 KH Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(CCN2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000587870091 KH Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@@H]1CCCO1 ZINC000587870203 KH Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@H]1CCCO1 ZINC000587870204 KH Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000587871772 KH Annotated Bother CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O ZINC000587872463 KH Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@@H]1CCCO1 ZINC000587872719 KH Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@H]1CCCO1 ZINC000587872720 KH Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000587873144 KH Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O ZINC000587873472 KH Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O ZINC000587873478 KH Annotated Anodyne CC(C)Cn1cnc2c1c(=O)n(CC(=O)n1nc3cc1oc1ccc(F)cc31)c(=O)n2Cc1ccccc1 ZINC000587874475 KH Annotated Anodyne CCOC(=O)c1nn(C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c(OCC)c1C#N ZINC000587875698 KH Annotated Mild CCOC(=O)c1nn(C(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c(OCC)c1C#N ZINC000587875717 KH Annotated Mild O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21)n1nc2cc1oc1ccc(F)cc21 ZINC000587876262 KH Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)n1nc2cc1oc1ccc(F)cc21 ZINC000587877077 KH Annotated Anodyne CC(=O)Oc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(OC(C)=O)OC(C)=O ZINC000587877643 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)c(Br)c1 ZINC000587878496 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2C[C@H](C(=O)O)CC2=O)c(Br)c1 ZINC000587878497 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)c([N+](=O)[O-])c2c(c1C(=O)O)OCCO2 ZINC000587879502 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)c(C(=O)O)c2c(c1[N+](=O)[O-])OCCO2 ZINC000587879635 KH Annotated Mild COc1ccc(C=O)cc1Cn1nc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C ZINC000587881650 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNC(=O)NC2(C(=O)O)CCCC2)c1 ZINC000587881991 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587882181 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587882182 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587882183 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587882184 KH Annotated Mild CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587883094 KH Annotated Mild CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587883095 KH Annotated Mild CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587883096 KH Annotated Mild CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587883097 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587883447 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587883448 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587883449 KH Annotated Mild CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587883450 KH Annotated Mild CCOC(=O)C1=C(N)Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@@H]1[C@H](C#N)C(=O)OCC ZINC000587884713 KH Annotated Mild CCOC(=O)C1=C(N)Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@@H]1[C@@H](C#N)C(=O)OCC ZINC000587884714 KH Annotated Mild CCOC(=O)C1=C(N)Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@H]1[C@H](C#N)C(=O)OCC ZINC000587884715 KH Annotated Mild CCOC(=O)C1=C(N)Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@H]1[C@@H](C#N)C(=O)OCC ZINC000587884716 KH Annotated Mild COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000587885317 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]cc(C(=O)C(=O)N3CCN(c4ncccn4)CC3)c2c1 ZINC000587886530 KH Annotated Mild CCOC(=O)C(Cc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12)(NC(C)=O)C(=O)OCC ZINC000587886603 KH Annotated Mild CC(C)(C)OC(=O)N1CC[C@H](Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)C1 ZINC000587887694 KH Annotated Mild CC(C)(C)OC(=O)N1CC[C@@H](Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)C1 ZINC000587887695 KH Annotated Mild CC(C)(C)OC(=O)N1CCN(C(=O)c2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1 ZINC000587888131 KH Annotated Mild Nc1c(C(=O)O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1C(=O)c1ccccc1C2=O ZINC000587888227 KH Annotated Mild NC(=O)c1cc2cc(Br)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2nc1N ZINC000587889409 KH Annotated Mild NC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Br)c2nc1N ZINC000587889563 KH Annotated Mild CCOC(CNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)[nH]1)OCC ZINC000587890362 KH Annotated Mild CCOC(CNC(=O)c1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1)OCC ZINC000587890400 KH Annotated Mild CCOC(=O)c1nc2n(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCN(C(=O)OC(C)(C)C)C2 ZINC000587890416 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc(C(=O)NOCC3CCCCC3)cn2c1 ZINC000587891000 KH Annotated Mild CCOC(=O)c1cn2cc(Br)nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 ZINC000587891116 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H]2[C@H]([C@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 ZINC000587891189 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@@H]2[C@@H]([C@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 ZINC000587891190 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@@H]2[C@H]([C@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 ZINC000587891191 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H]2[C@@H]([C@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 ZINC000587891192 KH Annotated Mild CCOC(=O)c1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc(Br)c2n1 ZINC000587891256 KH Annotated Mild CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587891389 KH Annotated Mild CS(=O)(=O)c1cc([N+](=O)[O-])c(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587891521 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc1 ZINC000587891584 KH Annotated Unstable CS(=O)(=O)c1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)(F)F ZINC000587891761 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(CCNC(=O)C(F)(F)F)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000587892225 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S(=O)(=O)C(F)(F)F)cc([N+](=O)[O-])c1O ZINC000587892472 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2cc(OS(=O)(=O)C(F)(F)F)nc2c1 ZINC000587892629 KH Annotated Unstable O=C(O)C[C@H](NC(=O)C(F)(F)F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 ZINC000587892689 KH Annotated Mild O=C(O)C[C@@H](NC(=O)C(F)(F)F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 ZINC000587892693 KH Annotated Mild CCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587893472 KH Annotated Unstable COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(I)c1N ZINC000587894843 KH Annotated Mild CC(=O)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1I ZINC000587894877 KH Annotated Mild N#Cc1c(N)c(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F ZINC000587894978 KH Annotated Mild COc1c(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO ZINC000587895255 KH Annotated Mild N#CCS(=O)(=O)c1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895277 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000587895307 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 ZINC000587895313 KH Annotated Mild O=C(O)Cc1cc(I)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895374 KH Annotated Mild COc1ccc(S(=O)(=O)Nc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)cc1 ZINC000587895605 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(OS(=O)(=O)C(F)(F)F)c(I)c1 ZINC000587895658 KH Annotated Unstable CC[C@H](C)N(CC(=O)O)S(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587895676 KH Annotated Mild CC[C@@H](C)N(CC(=O)O)S(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000587895680 KH Annotated Mild COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(I)c1O ZINC000587895785 KH Annotated Mild Nc1c(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000587895809 KH Annotated Mild CC[C@H](C)N(CC(=O)O)S(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895840 KH Annotated Mild CC[C@@H](C)N(CC(=O)O)S(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895842 KH Annotated Mild CC(C)CN1CCN(S(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000587895889 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(I)cc1N1CCNCC1 ZINC000587895964 KH Annotated Mild COC(=O)c1cc(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N ZINC000587896018 KH Annotated Mild COc1c(S(=O)(=O)Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] ZINC000587896077 KH Annotated Unstable CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c(S(=O)(=O)Cl)c1 ZINC000587896265 KH Annotated Unstable CCCCNS(=O)(=O)c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 ZINC000587896444 KH Annotated Mild COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(=O)(=O)Cl)c(OC)c1S(=O)(=O)Cl ZINC000587896528 KH Annotated Unstable CC(C)(C)NS(=O)(=O)c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 ZINC000587896541 KH Annotated Mild CN(CC(=O)O)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000587896677 KH Annotated Mild N#CCS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br ZINC000587896866 KH Annotated Mild COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1S(=O)(=O)c1ccccc1 ZINC000587896922 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Cc2ccoc2C(=O)O)cc1 ZINC000587896979 KH Annotated Mild Cc1ccc(S(=O)(=O)n2ccc3nc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cnc32)cc1 ZINC000587896992 KH Annotated Mild CCN(CC)S(=O)(=O)c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 ZINC000587897017 KH Annotated Mild CCCNS(=O)(=O)c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 ZINC000587897044 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)cc(C(=O)O)n2S(=O)(=O)c1ccccc1 ZINC000587897287 KH Annotated Mild C[C@H](NS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12)C(=O)O ZINC000587897330 KH Annotated Mild C[C@@H](NS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12)C(=O)O ZINC000587897331 KH Annotated Mild CC(C)NS(=O)(=O)c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 ZINC000587897374 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1/C=C1/SC(=S)NC1=O)OCO2 ZINC000587898007 KH Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1/C=C1\SC(=S)NC1=O)OCO2 ZINC000587898015 KH Annotated Mild Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1NC(=O)/C2=C1/SC(=S)NC1=O ZINC000587898559 KH Annotated Mild Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1NC(=O)/C2=C1\SC(=S)NC1=O ZINC000587898562 KH Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c(/C=C2/SC(=S)NC2=O)c1 ZINC000587898566 KH Annotated Mild COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c(/C=C2\SC(=S)NC2=O)c1 ZINC000587898569 KH Annotated Mild CCOC(=O)C(Cc1c[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc12)(NC(C)=O)C(=O)OCC ZINC000587907916 KH Annotated Mild CCN(c1ccc(-c2csc(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1)S(C)(=O)=O ZINC000587923567 KH 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(O)cc(C(=O)O)c2)c1O ZINC000587925036 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2cc(O)cc(C(=O)O)c2)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 ZINC000587926177 KH Annotated Anodyne COc1ccc(OC)c(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1OC ZINC000587926518 KH Annotated Anodyne COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1OC ZINC000587927442 KH Annotated Anodyne COc1ccccc1CC(=O)c1nc2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2[nH]1 ZINC000587928731 KH Annotated Anodyne COc1ccccc1CC(=O)c1nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2[nH]1 ZINC000587929472 KH Annotated Anodyne COc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587931403 KH Annotated Anodyne COc1cccc(CCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587932052 KH Annotated Anodyne N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O ZINC000587934065 KH Annotated Mild N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O ZINC000587934074 KH Annotated Mild COC(=O)C(C(=O)OC)c1cc(OC)n(-c2c(Br)cc(Br)c(Cl)c2C#N)c1OC ZINC000587934195 KH Annotated Mild COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2c(Br)cc(Br)c(Cl)c2C#N)c1OC ZINC000587934852 KH Annotated Mild CCCNc1cc(OCC)c(Br)cc1-n1c(OC)cc(C(C(=O)OC)C(=O)OC)c1OC ZINC000587935167 KH Annotated Anodyne COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1c(Br)cc(Br)c(Cl)c1C#N ZINC000587936573 KH Annotated Mild CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OCC ZINC000587937362 KH Annotated Anodyne CCCNc1cc(OCC)c(Br)cc1-n1c(OC)c(CC(=O)OC)c(C(=O)OC)c1OC ZINC000587937410 KH Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(Br)cc1OCc1ccccc1 ZINC000587939395 KH Annotated Mild COc1ccccc1Oc1c(Cl)cccc1-n1c(OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587939506 KH Annotated Mild COc1ccccc1Oc1c(Cl)cccc1-n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587939545 KH Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2c[nH]cc(Br)c2=O)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 ZINC000587940034 KH 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(-c2ccnc(CCl)n2)c1O ZINC000587940292 KH Annotated Reactive CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2ccnc(CCl)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 ZINC000587940412 KH 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)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O ZINC000587940716 KH Annotated Anodyne Cc1cc(OCCn2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(C(C)C)cc1Cl ZINC000587943004 KH Annotated Anodyne COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1OC ZINC000587943500 KH Annotated Anodyne COC(=O)C(C(=O)OC)c1cc(OC)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1OC ZINC000587944203 KH Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1OCC ZINC000587944330 KH Annotated Anodyne CCOc1ccc(O)n1-c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N(C)C(=O)OC ZINC000587944516 KH Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(C)c1OC ZINC000587944665 KH Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(CSC(C)=O)c1O ZINC000587945119 KH Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(OC)ccc1OC ZINC000587945221 KH Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(OC)cc(C(C)=O)c1OC ZINC000587945614 KH Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(OC)cc(C#N)c1OC ZINC000587945727 KH Annotated Mild COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(OC)cc(C)c1OC ZINC000587945790 KH Annotated Anodyne O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1 ZINC000587946349 KH Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1 ZINC000587946424 KH Annotated Mild COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(OC)cc(C)c1O ZINC000587946748 KH Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1OCCn1c([N+](=O)[O-])cnc1C ZINC000587946880 KH Annotated Bother C=C(C)C(=O)OCCOc1ccc(O)n1-c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N(C)C(=O)OC ZINC000587946885 KH Annotated Mild COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)c(C)c(C)c1O ZINC000587946901 KH Annotated Anodyne O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)C[C@H]1O ZINC000587947689 KH Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)C[C@H]1O ZINC000587947690 KH Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)C[C@H]1O ZINC000587948669 KH Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)C[C@H]1O ZINC000587948670 KH Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@H]1O ZINC000587948838 KH Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@H]1O ZINC000587948839 KH Annotated Clean CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@]4(O)C[C@@H](O)[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)C4)[nH]c3cc21 ZINC000587949484 KH Annotated Clean CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@]4(O)C[C@@H](O)[C@H](OC(=O)/C=C\c5ccc(O)c(O)c5)[C@H](O)C4)[nH]c3cc21 ZINC000587949485 KH Annotated Clean Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1 ZINC000587952762 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 ZINC000587952875 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 ZINC000587952936 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1 ZINC000587953290 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1 ZINC000587953295 KH Annotated Bother Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1 ZINC000587953721 KH Annotated Bother COC(=O)c1cc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2cn1 ZINC000587953733 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(S)nc(S)nc3[nH]2)cc1 ZINC000587953811 KH Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)nc12 ZINC000587953825 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 ZINC000587953854 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(CCO)cc3[nH]2)cc1 ZINC000587953885 KH Annotated Anodyne COC(=O)c1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2n1 ZINC000587953994 KH Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3nc(Br)c[nH]c-3n2)cc1 ZINC000587954016 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(C(=O)CCc4ccccc4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587954262 KH Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3ccc(CC(=O)O)cc3)nc1-2 ZINC000587962700 KH Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@]45C[C@H]6C[C@@H](C4)C(=O)[C@H](C6)C5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587968415 KH Annotated Anodyne CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4CCC4)c3)[C@@H]2O)c1 ZINC000059048967 KH Annotated Anodyne C=C[C@](C)(O)[C@@H](C[C@H]1[C@](C)(OC(C)=O)C[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]21COC(C)=O)OC(C)=O ZINC000059075816 KH Annotated Mild CO[C@H]1CN(c2nc(-c3nccs3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059129099 KH Annotated Anodyne CO[C@H]1CN(c2nc(-c3ccccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059129104 KH Annotated Anodyne C=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C/c4cn(C(C)(C)CC(C)=O)cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000059129414 KH Annotated Mild CO[C@H]1CN(c2nc(-c3csc(N)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059130008 KH Annotated Anodyne CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(C(N)=O)ccc1F ZINC000059151214 KH Annotated Mild COc1c(-c2ccc3c(CNS(C)(=O)=O)csc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000059185549 KH Annotated Anodyne COc1c(-c2ccc3c(c2)CC=C3C(C)(C)NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000059185616 KH Annotated Anodyne COc1c(-c2ccc3cc(CNS(C)(=O)=O)sc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000059185868 KH Annotated Anodyne C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)O)C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000059199664 KH Annotated Mild CCc1[nH]cc(C)c1C(=O)O[C@@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4 ZINC000059200460 KH Annotated Anodyne CCOc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)c1 ZINC000059244340 KH Annotated Anodyne C=C1[C@H](O)[C@H](OC(=O)c2ccccc2)[C@H]2O[C@@]2(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 ZINC000059353066 KH Annotated Mild COC(=O)CN1Cc2cc(C)cc(c2O)CN(CC(=O)OC)Cc2cc(C)cc(c2O)CN(CC(=O)OC)Cc2cc(C)cc(c2O)C1 ZINC000059365350 KH Annotated Clean Cc1cccc2nc(Cn3c(=O)n(CC4CCC(C(=O)NCc5ccccc5)CC4)c(=O)c4ccccc43)cc(=O)n12 ZINC000059514870 KH Annotated Anodyne in-vitro O=C(N[C@@H]1CCCCNC1=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2ccccc2Br)c1 ZINC000059515022 KH Annotated Anodyne COc1cc(C(=O)[C@H](CO)c2cc([C@H]3OC[C@H]4[C@@H](c5ccc(O)c(OC)c5)OC[C@@H]34)cc(OC)c2O)ccc1O ZINC000059587956 KH Annotated Anodyne Cc1oc(=O)oc1COC(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4cc(F)ccc4Cl)c3c(=O)n(C)c2c1 ZINC000059717449 KH Annotated Anodyne C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C1=N[C@H]2CC(=O)O[C@@]2(COc2c(F)c(F)cc(F)c2F)O1 ZINC000059766786 KH Annotated Anodyne COc1ccc(O)cc1-c1oc2c3c(cc(OC)c2c(=O)c1OC)O[C@@H](CO)[C@H](c1ccc(O)c(OC)c1OC)O3 ZINC000059771032 KH 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](Oc3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000059779229 KH Annotated Mild C=C1C[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](Oc3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000059779232 KH Annotated Mild C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](Oc3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000059779240 KH Annotated Mild C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](Oc3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000059779245 KH Annotated Mild COc1ccccc1-c1ccc(O[C@H]2OC(C)(C)[C@H](OC)[C@@H](O)[C@H]2O)cc1C(=O)NCCc1ccccc1 ZINC000059784739 KH Annotated Anodyne C[C@H]([C@@H](CCC(C)(C)O)OP(=O)(O)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000059789243 KH Annotated Anodyne in-vitro CN1/C(=c2\s/c(=C3\C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)C(C)(C)c2ccccc21 ZINC000059807954 KH Annotated Clean COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H]2OC(C)=O ZINC000059918605 KH Annotated Anodyne CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)cc(-n2cnc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c2=O)c1O ZINC000059924308 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCCC2)C3=N1 ZINC000059946860 KH Annotated Anodyne Cc1nc(NC(C)(CO)CO)nc(N/N=C/c2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000006001923 KH Annotated Mild COC(=O)[C@@H]1C[C@H]2[C@H](c3ccccc3Br)[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)ON2O1 ZINC000006001958 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H](C(=O)c2ccc(Br)cc2)N2N=C(c3ccc(Cl)cc3)C=C[C@H]12 ZINC000006003870 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2C=CC(c3ccc(Cl)cc3)=NN2[C@@H]1C(=O)c1ccc(Br)cc1 ZINC000006003871 KH Annotated Anodyne O=C(/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1)NCCCCCNC(=O)/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1 ZINC000006018193 KH Annotated Anodyne CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@@]13OC[C@H](CS(=O)(=O)c1ccccc1)O3)C2(C)C ZINC000006018539 KH Annotated Anodyne CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC[C@H](CS(=O)(=O)c1ccccc1)O3)C2(C)C ZINC000006018540 KH Annotated Anodyne CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@@]13OC[C@@H](CS(=O)(=O)c1ccccc1)O3)C2(C)C ZINC000006018542 KH Annotated Anodyne CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC[C@@H](CS(=O)(=O)c1ccccc1)O3)C2(C)C ZINC000006018544 KH Annotated Anodyne CCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)Sc1c2ssc1=O ZINC000006018695 KH Annotated Anodyne CC1(C)[C@H]2CC[C@@]13C(=O)N1C(=O)O[C@@H]([C@H]1Cl)[C@@](Cl)(COCc1ccccc1)C(=O)OCCO[C@H]3C2 ZINC000006019158 KH Annotated Reactive CC1(C)[C@H]2CC[C@@]13C(=O)N1C(=O)O[C@@H]([C@H]1Cl)[C@](Cl)(COCc1ccccc1)C(=O)OCCO[C@H]3C2 ZINC000006019160 KH Annotated Reactive COC(=O)/C=C(\S/C(=C(/c1ccccc1)n1cc(C(=O)OC)c(C(=O)OC)n1)c1ccccc1)C(=O)OC ZINC000006019808 KH Annotated Anodyne COC(=O)/C=C(\S/C(=C(/c1ccc(OC)cc1)n1cc(C(=O)OC)c(C(=O)OC)n1)c1ccc(OC)cc1)C(=O)OC ZINC000006019811 KH Annotated Anodyne CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F ZINC000006023749 KH Annotated Anodyne COC(=O)[C@]12CC[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H]([C@H]31)[C@H](c1ccco1)N2S(=O)(=O)c1ccc(C)cc1 ZINC000006040580 KH Annotated Anodyne CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)NN/C=C1/C=Nc2ccccc21 ZINC000006041161 KH Annotated Reactive CC(=O)O[C@@H]1CO[C@H](n2nc(/C=C/c3ccc(Cl)cc3)c(=O)n(/N=C/c3ccccc3)c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006041192 KH Annotated Mild COC(=O)[C@@H]1C[C@@H]([C@H](CN)c2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C(=O)OC(C)(C)C ZINC000006041346 KH Annotated Anodyne COC(=O)[C@@H]1C[C@@H]([C@@H](CN)c2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C(=O)OC(C)(C)C ZINC000006041347 KH Annotated Anodyne COC(=O)[C@@H]1C[C@H]([C@H](CN)c2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C(=O)OC(C)(C)C ZINC000006041348 KH Annotated Anodyne COC(=O)[C@@H]1C[C@H]([C@@H](CN)c2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C(=O)OC(C)(C)C ZINC000006041349 KH Annotated Anodyne COc1cc2c(cc1OCCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)N=C[C@@H]1CCCN1C2=O ZINC000006041500 KH Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000006488955 KH Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000006488956 KH Annotated Anodyne CO[C@@H]1C[C@@H]2[C@@H](COP(=O)(O)O)[C@@H](C(=O)NCc3ccccc3)[C@@H](c3ccc4ccccc4c3)N2C1 ZINC000060119424 KH Annotated Anodyne CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000060152395 KH Annotated Anodyne 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](CC)[C@H](O)[C@@H]3C)O2)O1 ZINC000060183338 KH Annotated Anodyne CCCCC/C=C/C=C/C(=O)O[C@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C=C(C)C[C@]3(O)C=C2)O[C@H]1C ZINC000060183668 KH Annotated Mild in-vitro CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C=C(C)C[C@]3(O)C=C2)O[C@H]1C ZINC000060183670 KH Annotated Mild in-vitro CCCCC/C=C/C=C/C(=O)O[C@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C=C(C)C[C@]3(O)C=C2)O[C@@H]1C ZINC000060183671 KH Annotated Mild in-vitro CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C=C(C)C[C@]3(O)C=C2)O[C@@H]1C ZINC000060183674 KH Annotated Mild in-vitro C[C@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061895315 KH Annotated Anodyne C[C@@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061895318 KH Annotated Anodyne O=C(Cn1cc(COc2ccc(Cl)c(Cl)c2)nn1)NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000061895821 KH Annotated Anodyne CC(=O)c1ccc(OCc2c(-c3ccccc3)nnn2CC(=O)NS(=O)(=O)c2ccccc2C)cc1 ZINC000061896034 KH Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061896839 KH Annotated Anodyne Cc1c(COc2ccc3ccccc3c2)nnn1CC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000061897067 KH Annotated Anodyne CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C=O)Cc1ccc(OC)cc1 ZINC000061898499 KH Annotated Anodyne CCc1nc2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cn2c1N(CCC(C)C)CCN(C)C ZINC000061902966 KH Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(CCC(C)C)CCN(C)C ZINC000061905349 KH Annotated Anodyne CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)C(=O)COc1ccccc1 ZINC000061907975 KH Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000061920971 KH Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000061920972 KH Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C1 ZINC000061921019 KH Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NCCCCc2ccccc2)C1 ZINC000061921020 KH Annotated Anodyne Cc1ncoc1C(=O)NCC1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2CCOc1ccccc1 ZINC000061921156 KH Annotated Anodyne CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)N3CCOc2ccccc2)cc1 ZINC000061921161 KH Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(OC)cc2)C1=O ZINC000061921189 KH Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(F)cc2)C1=O ZINC000061921190 KH Annotated Anodyne CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(Cl)cc2)C1=O ZINC000061921199 KH Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000061921206 KH Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 ZINC000061921729 KH Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 ZINC000061921731 KH Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921935 KH Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921937 KH Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921939 KH Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061921941 KH Annotated Anodyne COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCCCc3ccccc3)CC(C(=O)N3CCOCC3)=C2C)cc1 ZINC000061921963 KH Annotated Anodyne COc1ccc(CN2C(=O)[C@H](CC(=O)NCCCCc3ccccc3)CC(C(=O)N3CCOCC3)=C2C)cc1 ZINC000061921966 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccc(Br)cc2F)CC1 ZINC000061922167 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000061922321 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000061922554 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000061922555 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000061922749 KH Annotated Mild CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1cc(Br)ccc1F ZINC000061922875 KH Annotated Anodyne COc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000061923009 KH Annotated Anodyne COc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1 ZINC000061923091 KH Annotated Anodyne COc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1 ZINC000061923146 KH Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000061923732 KH Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000061923735 KH Annotated Anodyne CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12 ZINC000061927038 KH Annotated Anodyne COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)NCCN(C)C)c4)cn23)cc1OC ZINC000061927251 KH Annotated Anodyne CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C=O)Cc1ccc(OC)cc1 ZINC000061928899 KH Annotated Anodyne CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21 ZINC000061944604 KH 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(OC)cc4c3CCN2C1=O ZINC000061944902 KH 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(OC)cc4c3CCN2C1=O ZINC000061944905 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000061944910 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000061944912 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000061944924 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000061944929 KH Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000061944932 KH Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000061944936 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O ZINC000061945052 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000061945425 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000061945563 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000061945818 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)OCc2cnnn2CCCC1=O ZINC000061946107 KH Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000061946962 KH Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000061946963 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O ZINC000061946964 KH Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O ZINC000061946965 KH Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061946998 KH Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061946999 KH Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061947000 KH Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061947001 KH Annotated Anodyne C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1 ZINC000061948386 KH Annotated Mild C=CC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@H](CC=C)CC(=O)NCCO)c1ccccc1 ZINC000061948402 KH Annotated Mild C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1 ZINC000061948405 KH Annotated Mild C=CC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)NCCO)c1ccccc1 ZINC000061948407 KH Annotated Mild C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)C(C)(C)C ZINC000061948645 KH Annotated Mild C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)C(C)(C)C ZINC000061948660 KH Annotated Mild CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1 ZINC000061949116 KH Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000061949120 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C ZINC000061959599 KH Annotated Anodyne CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O ZINC000061959606 KH Annotated Anodyne CC[C@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000061959626 KH Annotated Anodyne CC[C@@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000061959628 KH Annotated Anodyne COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000061959659 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C ZINC000061959727 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C ZINC000061959787 KH Annotated Anodyne COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]2(C)C[C@H]2OC(=O)[C@]13CC[C@@H](OC(C)=O)C(C)(C)[C@@H]23 ZINC000618005632 KH Annotated Mild COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)C[C@H]2OC(=O)[C@]13CC[C@@H](OC(C)=O)C(C)(C)[C@H]23 ZINC000618005633 KH Annotated Mild COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)C[C@H]2OC(=O)[C@]13CC[C@@H](OC(C)=O)C(C)(C)[C@@H]23 ZINC000618005634 KH Annotated Mild COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]2(C)C[C@H]2OC(=O)[C@]13CC[C@@H](OC(C)=O)C(C)(C)[C@H]23 ZINC000618005635 KH Annotated Mild COC(=O)[C@@H]1C[C@](O)([C@@]2(C)CC(=O)c3c(O)cc(C)cc3O2)c2c(O)c(C)c(C(=O)c3c(O)cc(C)cc3O)c(O)c21 ZINC000618006352 KH Annotated Anodyne COC(=O)[C@@H]1C[C@@](O)([C@@]2(C)CC(=O)c3c(O)cc(C)cc3O2)c2c(O)c(C)c(C(=O)c3c(O)cc(C)cc3O)c(O)c21 ZINC000618006420 KH Annotated Anodyne C[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1cccnc1)c1ccccc1 ZINC000618007640 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(F)c(F)cc2Br)C1 ZINC000618007854 KH Annotated Reactive C[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1ccccn1)c1ccccc1 ZINC000618007904 KH Annotated Reactive CN(C)CCSSC[C@H](NC(=O)c1cc(F)ccc1C(F)(F)F)C(=O)NCc1ccccn1 ZINC000618007943 KH Annotated Reactive CN(C)CCSSC[C@H](NC(=O)c1ccc(F)cc1C(F)(F)F)C(=O)NCc1ccccn1 ZINC000618007984 KH Annotated Reactive CN(C)CCSSC[C@H](NC(=O)c1cc(F)ccc1C(F)(F)F)C(=O)NCc1cccnc1 ZINC000618007993 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2Br)C1 ZINC000618008103 KH Annotated Reactive CN(C)CCSSC[C@H](NC(=O)c1ccc(F)cc1C(F)(F)F)C(=O)NCc1ccncc1 ZINC000618008295 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(N(C)C(=O)OC(C)(C)C)cc2)C1 ZINC000618008328 KH Annotated Reactive C[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1ccncc1)c1ccccc1 ZINC000618008334 KH Annotated Reactive CN(C)CCSSC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1F)C(=O)NCc1ccccn1 ZINC000618008339 KH Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccccc2COC(=O)c2ccccc2)CC1 ZINC000618008560 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)Cc2c[nH]c3ccc(Br)cc23)C1 ZINC000618008591 KH Annotated Reactive CCOc1cc(C(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)cc(OCC)c1OCC ZINC000618008646 KH Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@@H](c2ccccc2)N(C)C(=O)OC(C)(C)C)CC1 ZINC000618008657 KH Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@H](c2ccccc2)N(C)C(=O)OC(C)(C)C)CC1 ZINC000618008658 KH Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc(OC(F)(F)C(F)F)cc2)CC1 ZINC000618008787 KH Annotated Reactive CC(C)C[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N(C)C(=O)OC(C)(C)C ZINC000618008814 KH Annotated Reactive CCCC[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N(C)C(=O)OC(C)(C)C ZINC000618008831 KH Annotated Reactive Cc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 ZINC000618008833 KH Annotated Reactive Cc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 ZINC000618008834 KH Annotated Reactive COc1cc2c(OC)cccc2cc1C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 ZINC000618009009 KH Annotated Reactive CC[C@H](C)[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N(C)C(=O)OC(C)(C)C ZINC000618009034 KH Annotated Reactive CCCC[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N(C)C(=O)OC(C)(C)C ZINC000618009053 KH Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc(N(C)C(=O)OC(C)(C)C)cc2)CC1 ZINC000618009090 KH Annotated Reactive COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12 ZINC000618009297 KH Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(\C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12 ZINC000618009299 KH Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12 ZINC000618009300 KH Annotated Mild CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(OC(F)(F)C(F)F)cc2)C1 ZINC000618009310 KH Annotated Reactive CC(C)N1CCN(CCNC2CCN(c3cccc([C@@H]4NCCc5c4[nH]c4ccccc54)c3)CC2)CC1 ZINC000618009348 KH Annotated Anodyne CC(C)N1CCN(CCNC2CCN(c3cccc([C@H]4NCCc5c4[nH]c4ccccc54)c3)CC2)CC1 ZINC000618009353 KH Annotated Anodyne COc1ccc(OC(F)(F)F)cc1C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 ZINC000618009363 KH Annotated Reactive CC(C)C[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N(C)C(=O)OC(C)(C)C ZINC000618009386 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C1 ZINC000618009397 KH Annotated Reactive COc1ccc(OC(F)(F)F)cc1C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 ZINC000618009400 KH Annotated Reactive CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)N4CCc5ccccc5C4)c3)CC2)CC1 ZINC000618009427 KH Annotated Anodyne CCOc1cc(C(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)cc(OCC)c1OCC ZINC000618009481 KH Annotated Reactive C[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)c1ccc(OC(F)(F)F)cc1 ZINC000618009558 KH Annotated Reactive C[C@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)c1ccc(OC(F)(F)F)cc1 ZINC000618009559 KH Annotated Reactive CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(S(C)(=O)=O)ccc6[nH]5)c4)CC3)CCC2)CC1 ZINC000618011777 KH Annotated Anodyne CNC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1 ZINC000618011810 KH Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CCN(C(=O)c2cc(-c3ccc(F)cc3F)ccc2O)C1 ZINC000618011815 KH Annotated Reactive CC[C@H](C)[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N(C)C(=O)OC(C)(C)C ZINC000618012518 KH Annotated Reactive CCN(CC(=O)Nc1ccccc1C(F)(F)F)C[C@@H]1NC(=O)[C@@H]2[C@H](N1)S[C@H](C)[C@H]2c1ccccc1 ZINC000618012890 KH Annotated Anodyne CCN(CC(=O)Nc1ccccc1C(F)(F)F)C[C@@H]1NC(=O)[C@@H]2[C@H](N1)S[C@@H](C)[C@H]2c1ccccc1 ZINC000618012891 KH Annotated Anodyne CCN(CC(=O)Nc1ccccc1C(F)(F)F)C[C@@H]1NC(=O)[C@H]2[C@@H](c3ccccc3)[C@@H](C)S[C@H]2N1 ZINC000618012892 KH Annotated Anodyne CCN(CC(=O)Nc1ccccc1C(F)(F)F)C[C@@H]1NC(=O)[C@H]2[C@@H](c3ccccc3)[C@H](C)S[C@H]2N1 ZINC000618012893 KH Annotated Anodyne CCCCSCCCNC(=O)[C@@H]1CN[C@@H]2CC[C@H](S(=O)(=O)Nc3cccc(C(F)(F)F)c3)C[C@H]2C1=O ZINC000618016620 KH Annotated Anodyne CCCCSCCCNC(=O)[C@@H]1CN[C@@H]2CC[C@@H](S(=O)(=O)Nc3cccc(C(F)(F)F)c3)C[C@@H]2C1=O ZINC000618016625 KH Annotated Anodyne CCCCSCCCNC(=O)[C@@H]1CN[C@@H]2CC[C@@H](S(=O)(=O)Nc3cccc(C(F)(F)F)c3)C[C@H]2C1=O ZINC000618016626 KH Annotated Anodyne COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N1CCCCCCCN(C(C)=O)c2cc(CN3CCOCC3)ccc2C1 ZINC000618016877 KH Annotated Anodyne COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N1CCCCCCCN(C(C)=O)c2cc(CN3CCOCC3)ccc2C1 ZINC000618016878 KH Annotated Anodyne Cc1n[nH]c(C)c1CCC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C ZINC000618016992 KH Annotated Anodyne C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ncc(C(F)(F)F)cc1Cl ZINC000618017092 KH Annotated Reactive Cc1ccc(Cl)c(OCC(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 ZINC000618017093 KH Annotated Anodyne Cc1ccc(Cl)c(OCC(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 ZINC000618017095 KH Annotated Anodyne COc1ccc(-c2ccc(O)c(C(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)c2)c(OC)c1 ZINC000618017144 KH Annotated Reactive O=C(c1ccccc1Cn1cncn1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 ZINC000618017237 KH Annotated Anodyne CC(C)O[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C ZINC000618017299 KH Annotated Reactive O=C(CN1C(=O)COc2c(Cl)cccc21)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 ZINC000618017321 KH Annotated Anodyne C[C@@H]1CN(C(=O)c2cc(-c3ccc(F)cc3F)ccc2O)C[C@@H](C(=O)NCCSSCCN(C)C)O1 ZINC000618017500 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(F)(F)F ZINC000618017631 KH Annotated Reactive Cc1c(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)sc2ncn(C)c(=O)c12 ZINC000618017662 KH Annotated Anodyne COC(=O)c1ccc([C@@H]2CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C[C@@H]2C(=O)NCCSSCCN(C)C)cc1 ZINC000618017799 KH Annotated Reactive COC(=O)c1ccc([C@H]2CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C[C@@H]2C(=O)NCCSSCCN(C)C)cc1 ZINC000618017800 KH Annotated Reactive COC(=O)c1ccc([C@@H]2CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C[C@H]2C(=O)NCCSSCCN(C)C)cc1 ZINC000618017801 KH Annotated Reactive COC(=O)c1ccc([C@H]2CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C[C@H]2C(=O)NCCSSCCN(C)C)cc1 ZINC000618017802 KH Annotated Reactive CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC(=O)N1 ZINC000618017816 KH Annotated Anodyne CC(C)Cc1nc2ccccc2n1CC(=O)N1CCO[C@@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1 ZINC000618018017 KH Annotated Anodyne CC(C)Cc1nc2ccccc2n1CC(=O)N1CCO[C@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1 ZINC000618018022 KH Annotated Anodyne O=C(CCNc1nc[nH]c2ncnc1-2)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1 ZINC000618018189 KH Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1ccc(C(=O)O)cc1 ZINC000618018212 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(C(=O)O)cc1 ZINC000618018214 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(C(=O)O)cc1 ZINC000618018215 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1ccc(C(=O)O)cc1 ZINC000618018216 KH Annotated Reactive COc1ccc([C@H](O)C[C@]2(CCC(=O)NCCCN3CCCC3=O)OOC3(O2)C2CC4CC(C2)CC3C4)cc1 ZINC000621429226 KH Annotated Reactive COc1ccc([C@@H](O)C[C@]2(CCC(=O)NCCCN3CCCC3=O)OOC3(O2)C2CC4CC(C2)CC3C4)cc1 ZINC000621429227 KH Annotated Reactive COc1ccc([C@@H](O)C[C@@]2(CCC(=O)NCCCN3CCCC3=O)OOC3(O2)C2CC4CC(C2)CC3C4)cc1 ZINC000621429228 KH Annotated Reactive COc1ccc([C@H](O)C[C@@]2(CCC(=O)NCCCN3CCCC3=O)OOC3(O2)C2CC4CC(C2)CC3C4)cc1 ZINC000621429229 KH Annotated Reactive C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@]2(C)OC(O)=C(C)C2=O)[C@]23C(=O)/C(=C(O)\C=C\C=C\C)[C@@H]2[C@@](C)(O)C(=O)[C@]13C ZINC000621430905 KH Annotated Mild C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@]2(C)OC(O)=C(C)C2=O)[C@]23C(=O)/C(=C(O)\C=C\C=C\C)[C@@H]2[C@@](C)(O)C(=O)[C@@]13C ZINC000621430906 KH Annotated Mild C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@]2(C)OC(O)=C(C)C2=O)[C@]23C(=O)/C(=C(O)\C=C\C=C\C)[C@@H]2[C@](C)(O)C(=O)[C@]13C ZINC000621430907 KH Annotated Mild C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@]2(C)OC(O)=C(C)C2=O)[C@]23C(=O)/C(=C(O)\C=C\C=C\C)[C@@H]2[C@](C)(O)C(=O)[C@@]13C ZINC000621430908 KH Annotated Mild O[C@H]1[C@@H](OC2=CC[C@H](Br)[C@H](Br)[C@@H]2Br)C[C@@H](O)[C@@H](Br)[C@H]1Br ZINC000621430934 KH Annotated Reactive O[C@H]1[C@@H](OC2=CC[C@H](Br)[C@H](Br)[C@@H]2Br)C[C@@H](O)[C@@H](Br)[C@@H]1Br ZINC000621430935 KH Annotated Reactive O[C@H]1[C@@H](OC2=CC[C@H](Br)[C@H](Br)[C@@H]2Br)C[C@@H](O)[C@H](Br)[C@@H]1Br ZINC000621430936 KH Annotated Reactive O[C@H]1[C@@H](OC2=CC[C@H](Br)[C@H](Br)[C@@H]2Br)C[C@@H](O)[C@H](Br)[C@H]1Br ZINC000621430937 KH Annotated Reactive O=C(N[C@H]1CCCCNC1=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2ccccc2Br)c1 ZINC000621442645 KH Annotated Anodyne C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(-c2ccc(OCC(=O)N[C@@H]3CC[C@@H](NC(=O)COc4ccc(Cl)cc4)CC3)cc2)nn1 ZINC000621476134 KH Annotated Anodyne Cc1nc(-c2cccnc2)sc1C(=O)N1CCC[C@H](C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1 ZINC000621476412 KH Annotated Anodyne COc1ccc(Br)cc1C(=O)N1CCC[C@H](C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1 ZINC000621477325 KH Annotated Anodyne CN(C)CCSSCCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(-c2nn[nH]n2)cc1 ZINC000621477346 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc(F)nc3)ccc2O)C1 ZINC000621477595 KH Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1NC(=O)OCc1ccccc1 ZINC000621477621 KH Annotated Reactive Cc1nc(-c2cccnc2)sc1C(=O)N1CCC[C@@H](C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1 ZINC000621477858 KH Annotated Anodyne CCNC(=O)OCC[C@]1(CCC(=O)NCCCNC(=O)OC(C)(C)C)OOC2(O1)C1CC3CC(C1)CC2C3 ZINC000621477887 KH Annotated Reactive CCNC(=O)O[C@@H]1CCC[C@]2(C1)OOC1(O2)[C@H]2CC3C[C@H]1CC(C(=O)NCCCNC(=O)CN(CCCCNC(=O)c1cccc(O)c1O)C(=O)c1cccc(O)c1O)(C3)C2 ZINC000621478282 KH Annotated Reactive CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2ccc(OCC)cc2)C(=O)C1=O ZINC000621478331 KH Annotated Anodyne CCCC[C@H]1CN([C@@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1ccc(OCC)cc1 ZINC000621478332 KH Annotated Anodyne CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2C(C)C)C(=O)C(=O)N1CCc1ccc(OCC)cc1 ZINC000621478333 KH Annotated Anodyne CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1ccc(OCC)cc1 ZINC000621478334 KH Annotated Anodyne CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2ccc(OCC)cc2)C(=O)C1=O ZINC000621478335 KH Annotated Anodyne CCCC[C@H]1CN([C@@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1cccc(F)c1 ZINC000621478375 KH Annotated Anodyne CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2C(C)C)C(=O)C(=O)N1CCc1cccc(F)c1 ZINC000621478376 KH Annotated Anodyne CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1cccc(F)c1 ZINC000621478377 KH Annotated Anodyne CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2cccc(F)c2)C(=O)C1=O ZINC000621478378 KH Annotated Anodyne CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2cccc(F)c2)C(=O)C1=O ZINC000621478379 KH Annotated Anodyne CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2C(C)C)C(=O)C(=O)N1CCc1cccc(C)c1 ZINC000621478391 KH Annotated Anodyne CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2cccc(C)c2)C(=O)C1=O ZINC000621478392 KH Annotated Anodyne CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2cccc(C)c2)C(=O)C1=O ZINC000621478393 KH Annotated Anodyne CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1cccc(C)c1 ZINC000621478394 KH Annotated Anodyne CCCC[C@H]1CN([C@@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1cccc(C)c1 ZINC000621478395 KH Annotated Anodyne Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)OCc5ccc([N+](=O)[O-])cc5)OC4=O)cc3F)cn2)n1 ZINC000621478416 KH Annotated Bother CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2C(C)C)C(=O)C(=O)N1CCc1ccc(C)cc1 ZINC000621478425 KH Annotated Anodyne CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2ccc(C)cc2)C(=O)C1=O ZINC000621478426 KH Annotated Anodyne CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2ccc(C)cc2)C(=O)C1=O ZINC000621478427 KH Annotated Anodyne CCCC[C@@H]1CN([C@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1ccc(C)cc1 ZINC000621478428 KH Annotated Anodyne CCCC[C@H]1CN([C@@H](CCCC)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2C(C)C)C(=O)C(=O)N1CCc1ccc(C)cc1 ZINC000621478429 KH Annotated Anodyne CNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(Br)cc1 ZINC000621485785 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064235607 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000064361670 KH Annotated Mild CO[C@]1(C)C[C@@]2(CO2)[C@H](OC(C)=O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1 ZINC000064372850 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NCCc2ccccc2)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000064372936 KH Annotated Mild C[C@H](NC1CC1)c1cc(N2CCN(C)C2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c(O)c(=O)n2c1 ZINC000064373521 KH Annotated Anodyne C[C@@H]1CN(C)CCN1c1cc(N2CCCOC2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c(O)c(=O)n2c1 ZINC000064379507 KH Annotated Anodyne Cc1cccc(O[P@](=O)(N[C@@H](C(=O)OC(C)(C)C)C(C)C)OC[C@H]2OC(C)(C)O[C@H]2C(=O)NO)c1C ZINC000064394180 KH Annotated Bother COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=C[C@H]3[C@H](C=C2)CCCN3CCNC(C)=O)cc1 ZINC000064436432 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=C[C@H]3[C@@H](C=C2)CCCN3CCNC(C)=O)cc1 ZINC000064436434 KH Annotated Anodyne COCCCN1C(=O)CO[C@H]2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21 ZINC000064446671 KH Annotated Anodyne COCCCN1C(=O)CO[C@H]2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21 ZINC000064446674 KH Annotated Anodyne COCCCN1C(=O)CO[C@@H]2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21 ZINC000064446676 KH Annotated Anodyne COCCCN1C(=O)CO[C@@H]2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21 ZINC000064446678 KH Annotated Anodyne COc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)nn(CN3CCN(C)CC3)c2=S)cc(OC)c1OC ZINC000064447986 KH Annotated Mild CCOC(=O)C1=c2cc([C@@H](C(=O)OCC)P(=O)(OCC)OCC)sc2=C(C)O[P@@]1(=O)OCC ZINC000064448265 KH Annotated Anodyne CCOC(=O)C1=c2cc([C@@H](C(=O)OCC)P(=O)(OCC)OCC)sc2=C(C)O[P@]1(=O)OCC ZINC000064448267 KH Annotated Anodyne CCOC(=O)C1=c2cc([C@H](C(=O)OCC)P(=O)(OCC)OCC)sc2=C(C)O[P@@]1(=O)OCC ZINC000064448268 KH Annotated Anodyne CCOC(=O)C1=c2cc([C@H](C(=O)OCC)P(=O)(OCC)OCC)sc2=C(C)O[P@]1(=O)OCC ZINC000064448270 KH Annotated Anodyne COc1cc([C@H]2Oc3c(OC)c(Br)c4ccc(=O)oc4c3O[C@@H]2COC(C)=O)ccc1O ZINC000064453443 KH Annotated Anodyne COc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)nn(CN3CCOCC3)c2=S)cc(OC)c1OC ZINC000064454294 KH Annotated Mild CC(C)(C)OC(=O)[C@@H](CCC(=O)N1CCN(c2ccc(C#N)cc2)CC1)n1c(=S)[nH]c2ccccc2c1=O ZINC000064474587 KH Annotated Mild COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064480984 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064490894 KH Annotated Anodyne CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1 ZINC000064512269 KH Annotated Anodyne COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)CC(C)C)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064528043 KH Annotated Anodyne C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccoc2S(=O)(=O)c2ccccc2F)cc1 ZINC000064528222 KH Annotated Anodyne COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064528464 KH Annotated Anodyne Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)[C@@H]2CNCCN2)c1 ZINC000064528534 KH Annotated Anodyne Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)[C@H]2CNCCN2)c1 ZINC000064528535 KH Annotated Anodyne CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1 ZINC000064532059 KH Annotated Bother COCCCn1c(NC(=O)c2cccc(OC)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21 ZINC000064539298 KH Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC[C@H]1C(=O)OC[C@H]1OC(=O)c1ccccc1C(=O)O ZINC000064548687 KH Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC[C@@H]1C(=O)OC[C@H]1OC(=O)c1ccccc1C(=O)O ZINC000064548688 KH Annotated Mild CCCCCCCC(=O)OCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C ZINC000064549421 KH Annotated Mild COc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000064549653 KH Annotated Bother COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000064549654 KH Annotated Bother COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C23C(=O)c2ccccc2C3=O)cc1OC ZINC000064549703 KH Annotated Clean COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C23C(=O)c2ccccc2C3=O)cc1 ZINC000064559325 KH Annotated Clean CC(C)(CNC(=O)[C@H]1CCOCC1(C)C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 ZINC000064559596 KH Annotated Anodyne CC(C)(CNC(=O)[C@@H]1CCOCC1(C)C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 ZINC000064559598 KH Annotated Anodyne CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 ZINC000064560861 KH Annotated Anodyne CC[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 ZINC000064560863 KH Annotated Anodyne CC(C)(CNC(=O)C1(O)CCC(F)(F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 ZINC000064573660 KH Annotated Anodyne O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@@H]1Cc1ccc(F)cc1 ZINC000064587487 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCOCC4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064622531 KH Annotated Anodyne CC[C@H]1C(=O)N[C@@H](Cc2[nH]c(Cc3[nH]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 ZINC000064622554 KH Annotated Anodyne in-vitro COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064622683 KH Annotated Anodyne CCO/N=C1/C(=O)N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccccc21 ZINC000064633779 KH Annotated Mild CCO/N=C1/C(=O)N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccc(F)cc21 ZINC000064633806 KH Annotated Mild COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]21 ZINC000064645887 KH Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000064654309 KH Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000064654312 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000064658591 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064700385 KH Annotated Anodyne COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21 ZINC000064705094 KH Annotated Anodyne COCCn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21 ZINC000064705108 KH Annotated Anodyne C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000064728659 KH 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](C(C)(C)C)COC1=O ZINC000064734965 KH 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[C@H](CO)Cc1ccccc1 ZINC000064754845 KH Annotated Mild COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1CN3)N=C[C@@H]1CCCN1C2=O ZINC000006716206 KH Annotated Anodyne CCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O ZINC000006733261 KH Annotated Anodyne CCOC(=O)c1sc(Nc2nc(N3CCN(C)CC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CC3)nc1C ZINC000006733307 KH Annotated Anodyne CC(C)CN(c1nc(C(=O)NNC(=O)[C@H](CC2CC2)NC(=O)c2cc3cc(OCCN(C)C)ccc3o2)cs1)C1CC1 ZINC000006808777 KH Annotated Reactive COc1cc(OCc2csc(N3CCN(S(C)(=O)=O)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 ZINC000653662292 KH Annotated Anodyne CS(=O)(=O)n1nc(N2C[C@H]3C[C@H]2C[C@@H]3OCCN2CCCC2)c2c(-c3ccc(F)cc3)csc21 ZINC000653665232 KH Annotated Anodyne CS(=O)(=O)n1nc(N2C[C@H]3C[C@H]2C[C@H]3OCCN2CCCC2)c2c(-c3ccc(F)cc3)csc21 ZINC000653665233 KH Annotated Anodyne Cc1cc(S(=O)(=O)NCc2ccn(C)n2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653665235 KH Annotated Anodyne COc1cc(OCc2csc(N3CCS(=O)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000653666149 KH Annotated Anodyne Cc1cc(S(=O)(=O)N(C)CCO)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653670136 KH Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3nccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1 ZINC000653678286 KH Annotated Anodyne CN(C)[C@@H]1CCCN(CC2CCN(c3nc(N4CC[C@@H](C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000653681045 KH Annotated Anodyne CN(C)[C@H]1CCCN(CC2CCN(c3nc(N4CC[C@@H](C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000653681046 KH Annotated Anodyne COCCN(C)S(=O)(=O)c1cnc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c(C)c1 ZINC000653682148 KH Annotated Anodyne Cc1cc(S(=O)(=O)NCCCC(N)=O)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653684779 KH Annotated Anodyne COc1cc(OCc2csc(N3CCN(CCO)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 ZINC000653685693 KH Annotated Anodyne Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2 ZINC000653689007 KH Annotated Anodyne COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O ZINC000653691072 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O ZINC000653691073 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](C)N ZINC000653691078 KH Annotated Anodyne COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](C)N ZINC000653691079 KH Annotated Anodyne COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](C)N ZINC000653691080 KH Annotated Anodyne COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](C)N ZINC000653691081 KH Annotated Anodyne Cc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)cc1 ZINC000653692700 KH Annotated Reactive Cc1ccc(/C=C/C(=O)c2cccc(OCc3cn(CCC[Si]45OCCN(CCO4)CCO5)nn3)c2)cc1 ZINC000653695780 KH Annotated Reactive Cc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CCC[Si]45OCCN(CCO4)CCO5)nn3)cc2)cc1 ZINC000653695822 KH Annotated Reactive CCOC(=O)CC[C@@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)OCC ZINC000653697631 KH Annotated Anodyne CCOC(=O)CC[C@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)OCC ZINC000653697632 KH Annotated Anodyne CC(C)(C)C(=O)OCOC(=O)[C@@H](CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000653699484 KH Annotated Anodyne CC(C)(C)C(=O)OCOC(=O)[C@H](CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000653699485 KH Annotated Anodyne Cc1cc2c3c(ccc(=O)n3[C@](O)(c3c(O)ccc4c(=O)c5c(O)cc6c(c5n(C)c34)C=CC(C)(C)O6)C2=O)c1 ZINC000653700767 KH Annotated Clean Cc1cc2c3c(ccc(=O)n3[C@@](O)(c3c(O)ccc4c(=O)c5c(O)cc6c(c5n(C)c34)C=CC(C)(C)O6)C2=O)c1 ZINC000653700768 KH Annotated Clean CC1(C)CNC2=C([N+](=O)[O-])[C@]3(C(=O)c4ccc(Br)c5c(Br)ccc3c45)C(C#N)=C(N)N2C1 ZINC000653701745 KH Annotated Reactive CC1(C)CNC2=C([N+](=O)[O-])[C@@]3(C(=O)c4ccc(Br)c5c(Br)ccc3c45)C(C#N)=C(N)N2C1 ZINC000653701746 KH Annotated Reactive CC(=O)NC/C1=C/C=C/C[C@@H]([C@@H]2CCC[C@H]2C(N)=O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O ZINC000653702457 KH Annotated Anodyne NCCOCCOCCOCCOCCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000653704182 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1 ZINC000653706042 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1 ZINC000653706043 KH Annotated Anodyne CC(C)CCOC(=O)[C@H](CC(=O)OCc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=N)nc2O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000653706781 KH Annotated Anodyne CC(C)CCOC(=O)[C@H](CC(=O)OCc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=N)nc2O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000653706785 KH Annotated Anodyne C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccn(C)c2)C1 ZINC000653706796 KH Annotated Mild CCCCCCCCCCCCN(CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653707419 KH Annotated Mild CCCCCCCCCCCCN(CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653707420 KH Annotated Mild CC(C)OC(=O)OCOC(=O)[C@@H](CCC(=O)O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C ZINC000653709112 KH Annotated Anodyne CC(C)OC(=O)OCOC(=O)[C@H](CCC(=O)O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C ZINC000653709113 KH Annotated Anodyne CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CCNC(=O)C3)c2n1 ZINC000653709114 KH Annotated Anodyne CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@@H]3CCNC(=O)C3)c2n1 ZINC000653709115 KH Annotated Anodyne COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1 ZINC000653709127 KH Annotated Anodyne COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncnc5ccsc45)nn3)ccc2O)c1 ZINC000653709131 KH Annotated Anodyne CC(C)CCOC(=O)C[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 ZINC000653709137 KH Annotated Anodyne CC(C)CCOC(=O)C[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 ZINC000653709138 KH Annotated Anodyne CCCCCc1ccc(C#Cc2cn(CCC(COC(C)=O)COC(C)=O)c(=O)n(C(=O)c3ccccc3)c2=O)cc1 ZINC000653710182 KH Annotated Mild CC(C)CCOC(=O)C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=N)nc2O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000653711422 KH Annotated Anodyne CC(C)CCOC(=O)C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=N)nc2O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000653711424 KH Annotated Anodyne CCCCCCCCCCCCNCCNC[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 ZINC000653714206 KH Annotated Mild CCCCCCCCCCCCNCCNC[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 ZINC000653714207 KH Annotated Mild CO[C@@H]1C=C2[C@@H]3CC(C)(C)C[C@H](O)[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CCC(=O)[C@@]3(C)CO)[C@@H]12 ZINC000653714261 KH 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)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000653719529 KH 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)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 ZINC000653719535 KH 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)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 ZINC000653721400 KH 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)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000653721401 KH Annotated Anodyne O=C1/C(=N\Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000653726427 KH Annotated Mild Cc1ccc(S(=O)(=O)NC(CCNC2=CC(=O)c3ccccc3C2=O)=Nc2ccccc2[N+](=O)[O-])cc1 ZINC000653727792 KH Annotated Mild CCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 ZINC000653728049 KH Annotated Anodyne CCCOc1cc(OCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 ZINC000653728053 KH Annotated Anodyne CCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 ZINC000653728141 KH 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)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000653728687 KH Annotated Anodyne Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1F)cn2[C@@H]1C[C@H](CN2CCS(=O)CC2)C1 ZINC000653729268 KH Annotated Anodyne O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)c1ccccc1OCc1ccc(Cl)cc1 ZINC000653729560 KH Annotated Reactive COc1cc(Br)c(/C=N/NC(=N)N/N=C/c2cc(OC)c(OC)cc2Br)cc1OC ZINC000653731283 KH Annotated Mild CC(=O)N1CCN([C@@H]2C[C@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4F)c4c(N)ncnc43)C2)CC1 ZINC000653733743 KH Annotated Anodyne CC(C)(C)OC(=O)C1=C(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 ZINC000653735507 KH Annotated Bother Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OCc4ccccc4)cc2)n(C)c(=O)n3C)c1 ZINC000653735592 KH Annotated Anodyne Nc1ncnc2c1c(-c1cc(OCC34CCC(CC3)O4)ccc1F)cn2[C@@H]1C[C@H](CN2CCS(=O)CC2)C1 ZINC000653736002 KH Annotated Anodyne Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)c1 ZINC000653737484 KH Annotated Anodyne COc1cc(N=C(CCNC2=CC(=O)c3ccccc3C2=O)NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC ZINC000653739176 KH Annotated Mild COc1ccc(N=C(CCNC2=CC(=O)c3ccccc3C2=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000653739181 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 ZINC000653739185 KH Annotated Mild COc1ccc(N=C(CCNC2=CC(=O)c3ccccc3C2=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000653739207 KH Annotated Mild Cc1ccn2c(C(=O)NCCCC(=O)N3CCN(c4nc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)c(C)nc2c1 ZINC000653743730 KH Annotated Bother Cc1ccn2c(C(=O)N3CCN(c4nc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)c(C)nc2c1 ZINC000653746681 KH Annotated Bother CNS(=O)(=O)c1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1 ZINC000653748731 KH Annotated Anodyne Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CO)cc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653750402 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NCc2cn(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn2)[C@H]3c2ccccc2)cc1 ZINC000653753983 KH Annotated Anodyne CCOC(=O)c1c(Cc2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)OC(C)C)cc2)c1C ZINC000653755583 KH Annotated Mild COC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCO[C@@H](C(N)=O)C2)nc2scc(-c3ccccc3Cl)c12 ZINC000653756184 KH Annotated Anodyne Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653756186 KH Annotated Anodyne COCCN(C)S(=O)(=O)c1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1 ZINC000653756213 KH Annotated Anodyne N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3C2)CO[C@@H]1c1cc(F)ccc1F ZINC000653757077 KH Annotated Anodyne CC(=O)NCCNS(=O)(=O)c1cnc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1 ZINC000653758382 KH Annotated Anodyne Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653760110 KH Annotated Anodyne C[C@]1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N/OCc1ccccc1 ZINC000653760127 KH Annotated Mild C[C@@]1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N/OCc1ccccc1 ZINC000653760128 KH Annotated Mild COc1ccc(-c2ccc3[nH]cc(C(N)=O)c(=Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2)cn1 ZINC000653761019 KH Annotated Anodyne Cc1ccc(F)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)N[C@H]4CC4(F)F)cnn23)c1 ZINC000653762279 KH Annotated Anodyne Cc1ccc(F)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)N[C@@H]4CC4(F)F)cnn23)c1 ZINC000653762280 KH Annotated Anodyne O[C@@](CN1CCC(c2nnc(-c3c(F)cccc3F)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000653762398 KH Annotated Anodyne O[C@](CN1CCC(c2nnc(-c3c(F)cccc3F)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000653762399 KH Annotated Anodyne C=CC1=C(C)/C2=C/[C@H]3N=C(/C(CC(=O)N[C@@](C)(CC(=O)O)C(=O)O)=c4\[nH]/c(c(C)c4C(=O)O)=C\C4=N/C(=C\C1=N2)C(C)=C4CC)[C@@H](CCC(=O)O)[C@@H]3C ZINC000653762908 KH Annotated Anodyne CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c(C)c2)CC1 ZINC000653764998 KH Annotated Anodyne C[C@]1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N/OCc1ccccc1 ZINC000653765519 KH Annotated Mild C[C@@]1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N/OCc1ccccc1 ZINC000653765520 KH Annotated Mild CCc1c(CN2CCN(C(=O)c3ccc(O)c(O)c3O)CC2)c(CC)c(CN2CCN(C(=O)c3ccc(O)c(O)c3O)CC2)c(CC)c1CN1CCN(C(=O)c2ccc(O)c(O)c2O)CC1 ZINC000653766279 KH Annotated Clean C[C@H]1COc2c(N3C/C(=N/OCc4ccccc4)[C@H](CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000653766937 KH Annotated Mild C[C@H]1COc2c(N3C/C(=N/OCc4ccccc4)[C@@H](CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000653766938 KH Annotated Mild COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O ZINC000653767606 KH Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3ccc(O)c(OC)c3)cc2OC)ccc1O ZINC000653767607 KH Annotated Anodyne C[C@]1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C/C1=N/OCc1ccccc1 ZINC000653767982 KH Annotated Mild C[C@@]1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C/C1=N/OCc1ccccc1 ZINC000653767983 KH Annotated Mild O=C(O)c1cn2c3c(c(N4C/C(=N/OCc5ccccc5)[C@H](CNC5CC5)C4)c(F)cc3c1=O)OC[C@@H]2CF ZINC000653767994 KH Annotated Mild O=C(O)c1cn2c3c(c(N4C/C(=N/OCc5ccccc5)[C@@H](CNC5CC5)C4)c(F)cc3c1=O)OC[C@@H]2CF ZINC000653767995 KH Annotated Mild CCc1c(CNC(=O)c2c(O)cc(O)cc2O)c(CC)c(CNC(=O)c2c(O)cc(O)cc2O)c(CC)c1CNC(=O)c1c(O)cc(O)cc1O ZINC000653774550 KH Annotated Anodyne O=C1NC(=O)C(=Cc2ccc(N(CCOCc3ccc(F)cc3)CCOCc3ccc(F)cc3)cc2)C(=O)N1 ZINC000653775532 KH Annotated Clean CN1CC[C@@H](N(C)CC2CCN(c3nc(N4CCC[C@@H](C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000653775800 KH Annotated Anodyne CN1CC[C@H](N(C)CC2CCN(c3nc(N4CCC[C@@H](C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1 ZINC000653775801 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N[C@H](c2ccccc2Cl)[C@H](C(=O)OCC)S1(=O)=O ZINC000653779502 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N[C@@H](c2ccccc2Cl)[C@H](C(=O)OCC)S1(=O)=O ZINC000653779503 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N[C@@H](c2ccccc2Cl)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653779504 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccc2Cl)N[C@H](c2ccccc2Cl)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653779505 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H](c1ccc(Br)cc1)N(CC(=O)NCCCN1CCOCC1)C(=O)c1cc2ccccc2[nH]1 ZINC000653780499 KH Annotated Anodyne CC(C)(C)NC(=O)[C@H](c1ccc(Br)cc1)N(CC(=O)NCCCN1CCOCC1)C(=O)c1cc2ccccc2[nH]1 ZINC000653780500 KH Annotated Anodyne CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O ZINC000653780737 KH Annotated Bother Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000653781498 KH Annotated Mild Cc1n(CC(=O)N2CC[C@@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000653781500 KH Annotated Mild Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@@H]23)cc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000653781502 KH Annotated Mild Cc1n(CC(=O)N2CC[C@@]3(C)c4ccccc4N(C)[C@@H]23)cc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000653781503 KH Annotated Mild COc1ccc([C@H](C(=O)NC(C)(C)C)N(CC(=O)NCc2ccncc2)C(=O)c2cc3ccccc3[nH]2)cc1 ZINC000653782532 KH Annotated Anodyne COc1ccc([C@@H](C(=O)NC(C)(C)C)N(CC(=O)NCc2ccncc2)C(=O)c2cc3ccccc3[nH]2)cc1 ZINC000653782533 KH Annotated Anodyne 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](n4cnnc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O ZINC000653784825 KH Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCNC(=N)N)cc1Br)=NO2 ZINC000653785919 KH Annotated Anodyne Cc1c(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12 ZINC000653787248 KH Annotated Anodyne COc1cc([C@H](Cc2ccccc2)n2cc(C(=O)NC(=O)C[C@H](C)C(=O)O)c(=O)cc2Cc2ccccc2)oc(=O)c1 ZINC000653787350 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C[C@@H]4CC[C@H](C3)C4NCC(=O)O)nc(N)n2)C(F)(F)F)n1 ZINC000653787427 KH Annotated Anodyne C[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653787750 KH Annotated Clean COC(=O)[C@@H](C)CC(=O)NC(=O)c1cn([C@@H](Cc2ccccc2)c2cc(OC)cc(=O)o2)c(Cc2ccccc2)cc1=O ZINC000653790479 KH Annotated Anodyne CCOC(=O)c1cc2cc(OC)c(O)c(CN3C=NCC3)c2nc1C[S@](=O)c1ccc(F)c(F)c1 ZINC000653790893 KH Annotated Clean CCOC(=O)c1cc2cc(OC)c(O)c(CN3C=NCC3)c2nc1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000653790894 KH Annotated Clean CC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O ZINC000653791970 KH Annotated Anodyne O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1Br)C2 ZINC000653792006 KH Annotated Anodyne C[C@H](NC(=O)c1n[nH]c2cc(NCc3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)ccc12)C(N)=O ZINC000653792858 KH Annotated Mild COc1cc2c(cc1OCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1)N=C[C@@H]1CCCN1C2=O ZINC000653792966 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC([C@@H](N)CC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653793880 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC([C@H](N)CC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653793888 KH Annotated Anodyne CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1Br)C2 ZINC000653794413 KH Annotated Anodyne C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@]34O[C@@]5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2 ZINC000653795214 KH Annotated Mild C=C(C)[C@]12C[C@@H](COC(C)=O)[C@@]34O[C@@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)C[C@@H](OC(=O)c3ccccc3)CCCC[C@H]5O)[C@H]14)O2 ZINC000653795233 KH Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@@H]2[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000653795244 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2O ZINC000653795297 KH Annotated Mild CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N[C@H](c2cccc(Cl)c2)[C@H](C(=O)OCC)S1(=O)=O ZINC000653795590 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N[C@@H](c2cccc(Cl)c2)[C@H](C(=O)OCC)S1(=O)=O ZINC000653795591 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N[C@@H](c2cccc(Cl)c2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795592 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N[C@H](c2cccc(Cl)c2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795593 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C ZINC000653795686 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N)nc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)n2)C(F)(F)F)n1 ZINC000653795737 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N)nc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)n2)C(F)(F)F)n1 ZINC000653795739 KH Annotated Anodyne CC(C)C1=CC[C@H](Cn2cc(CN(c3ncccn3)S(=O)(=O)c3ccc(N)cc3)nn2)[C@@]12C=CC(=O)CC2 ZINC000653796603 KH Annotated Mild Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(CNCC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653798056 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(C)(NCC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653798114 KH Annotated Anodyne NS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1 ZINC000653798219 KH Annotated Clean CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O ZINC000653798250 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(NCC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653799675 KH Annotated Anodyne 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](n4ccnn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O ZINC000653799969 KH Annotated Anodyne 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](n4nccn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O ZINC000653799990 KH Annotated Anodyne Nc1nc(C(=O)NCc2cccc3c(C(=O)N4CCN(c5ccccc5)CC4)ccnc23)c2cccc(F)c2n1 ZINC000653802022 KH Annotated Anodyne 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](n4cncn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O ZINC000653802174 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC[C@@]4(CN[C@@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653802175 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC[C@@]4(CN[C@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653802176 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC[C@]4(CN[C@@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653802177 KH Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC[C@]4(CN[C@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653802178 KH Annotated Anodyne C/C(=C\C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1 ZINC000653802205 KH Annotated Anodyne C[C@H](NC(=O)c1n[nH]c2cc(NCc3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)ccc12)C(N)=O ZINC000653803727 KH Annotated Anodyne CN(CCCc1ccccn1)C(=O)c1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc2c1 ZINC000653803778 KH Annotated Anodyne COc1cc(C(=O)c2c(NC(=O)CI)c3cccc(OC)c3n2C)cc(OC)c1OC ZINC000653806220 KH Annotated Reactive CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc(OC)c(OC)c(OC)c3s2)CC1 ZINC000653807587 KH Annotated Anodyne CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc(OC)c(OC)c(OC)c3s2)CC1 ZINC000653807588 KH Annotated Anodyne C/C(=N\Nc1ccc(C(N)=O)cc1)c1cc2c(C)cc(=O)oc2c(/C(C)=N/Nc2ccc(C(N)=O)cc2)c1O ZINC000653809980 KH Annotated Mild Cc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1 ZINC000653812636 KH Annotated Anodyne COCCOc1ccc(N2CCN(C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3)CC2)cc1 ZINC000653813212 KH Annotated Clean CN1c2ccccc2C(=O)N2CCc3c(n(CCCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@H]21 ZINC000653817007 KH Annotated Clean CN1c2ccccc2C(=O)N2CCc3c(n(CCCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@@H]21 ZINC000653817008 KH Annotated Clean O=C(NN1[C@H](C(=O)Nc2ccc(Br)cc2)C[C@@H]1C(=O)Nc1ccc(Br)cc1)c1ccncc1 ZINC000653819698 KH Annotated Anodyne O=C(NN1[C@H](C(=O)Nc2ccc(Br)cc2)C[C@H]1C(=O)Nc1ccc(Br)cc1)c1ccncc1 ZINC000653819699 KH Annotated Anodyne O=C(NN1[C@@H](C(=O)Nc2ccc(Br)cc2)C[C@@H]1C(=O)Nc1ccc(Br)cc1)c1ccncc1 ZINC000653819700 KH Annotated Anodyne NC(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O ZINC000653822704 KH Annotated Reactive COc1cc([C@H]2C3=C(COC3=O)N(CCN3CCCCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823231 KH Annotated Anodyne COc1cc([C@@H]2C3=C(COC3=O)N(CCN3CCCCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823232 KH Annotated Anodyne COc1cc([C@H]2C3=C(COC3=O)N(CCc3ccccn3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823275 KH Annotated Anodyne COc1cc([C@@H]2C3=C(COC3=O)N(CCc3ccccn3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823278 KH Annotated Anodyne 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](CO)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 ZINC000653829353 KH Annotated Mild C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F ZINC000653831333 KH Annotated Anodyne CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833240 KH Annotated Clean CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833241 KH Annotated Clean CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833242 KH Annotated Clean CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833243 KH Annotated Clean C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F ZINC000653833248 KH Annotated Anodyne C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Br)ccc1OCC(F)(F)F ZINC000653833259 KH Annotated Anodyne C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Br)ccc1OCC(F)(F)F ZINC000653833260 KH Annotated Anodyne CCc1ccc(OCC(F)(F)F)c(OCCN[C@H](C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1 ZINC000653833269 KH Annotated Anodyne CCc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1 ZINC000653833270 KH Annotated Anodyne N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1 ZINC000653834573 KH Annotated Anodyne C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCc1ccccc1 ZINC000653835872 KH Annotated Anodyne C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCc1ccccc1 ZINC000653835873 KH Annotated Anodyne COc1cc([C@H]2[C@H](C(=O)OC3CCN(C)CC3)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)OC2CCN(C)CC2)ccc1O ZINC000653837686 KH Annotated Anodyne COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=N)O)CO1)C(c1ccccc1)c1ccccc1 ZINC000653837904 KH Annotated Anodyne CN(C)c1ccc(-c2nc(Sc3csc(Nc4ccc(S(N)(=O)=O)cc4)n3)nc(O)c2C#N)cc1 ZINC000653838495 KH Annotated Mild CN1c2ccccc2C(=O)N2CCc3c(n(CCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@@H]21 ZINC000653838683 KH Annotated Clean CN1c2ccccc2C(=O)N2CCc3c(n(CCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@H]21 ZINC000653838686 KH Annotated Clean COc1ccc(S(=O)(=O)n2c(C)c(-c3cn(C(C)=O)c4ccccc34)c(=O)n2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000653838802 KH Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CNC(=O)OC(C)(C)C)nn1)CC2 ZINC000653841659 KH Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(COC(=O)CCNC(=O)OC(C)(C)C)nn1)CC2 ZINC000653841668 KH Annotated Anodyne CC(=O)Nc1ccc(C(=O)C[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)[C@H](C)/C=C/C=C/C=C/[C@H](O)CC(=O)O)cc1 ZINC000653842107 KH Annotated Anodyne COc1c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccc[n+]1[O-] ZINC000653842133 KH Annotated Anodyne Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21 ZINC000653844254 KH Annotated Anodyne CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCCN4CCCS(C)(=O)=O)CC3)cc2CS1(=O)=O ZINC000653845369 KH Annotated Anodyne CC(=O)Nc1ccc([C@H](O)C[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)[C@H](C)/C=C/C=C/C=C/[C@H](O)CC(=O)O)cc1 ZINC000653851625 KH Annotated Anodyne CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c3ccn(S(=O)(=O)C4CCOCC4)c3n2)CC1 ZINC000653852002 KH Annotated Anodyne CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12 ZINC000653852905 KH Annotated Anodyne CC[C@H](C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12 ZINC000653852906 KH Annotated Anodyne COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1 ZINC000653854552 KH Annotated Anodyne CN(C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)s1 ZINC000653857939 KH Annotated Reactive CN(C(=O)NC(=O)c1ccccc1[N+](=O)[O-])c1nc(C(F)(F)F)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)s1 ZINC000653857968 KH Annotated Reactive Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4C3)c2)nc2ccccc21 ZINC000653858635 KH Annotated Anodyne CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1 ZINC000653858712 KH Annotated Anodyne CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(C[C@H]3CCNCC3(F)F)c2n1 ZINC000653858717 KH Annotated Anodyne CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(O)ncnc34)c(OC(C(F)(F)F)C(F)(F)F)c2)CC1 ZINC000653859595 KH Annotated Anodyne O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1 ZINC000653861126 KH Annotated Anodyne CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cc(F)cc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1 ZINC000653864026 KH Annotated Mild C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1)c1ccnc2ccc(OC)cc12 ZINC000653865336 KH Annotated Mild CC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccnc4)s3)s2)cc1 ZINC000653869534 KH Annotated Anodyne CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1cc(C)c(Cl)c(C)c1 ZINC000653870755 KH Annotated Mild CCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1cc(C)c(Cl)c(C)c1 ZINC000653870756 KH Annotated Mild CN(C(=O)NC(=O)c1ccccc1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)s1 ZINC000653872489 KH Annotated Reactive CCCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC ZINC000653874623 KH Annotated Anodyne COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4cccc(NC(C)=O)c4)nc32)cc1OC ZINC000653878464 KH Annotated Anodyne O=C(OCc1cn(C[C@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653882118 KH Annotated Clean O=C(OCc1cn(C[C@@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653882119 KH Annotated Clean O=C(c1cc(F)cc(O[C@@H]2CCNC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1 ZINC000653882282 KH Annotated Anodyne O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)CC1 ZINC000653882401 KH Annotated Anodyne N#CN=C(Nc1cccc(OC(F)F)c1)N1C[C@H](N(CC2CC2)C(=O)CO)C(c2ccc(Cl)cc2)=N1 ZINC000653882810 KH Annotated Mild N#CN=C(Nc1cccc(OC(F)F)c1)N1C[C@@H](N(CC2CC2)C(=O)CO)C(c2ccc(Cl)cc2)=N1 ZINC000653882813 KH Annotated Mild O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1 ZINC000653882853 KH Annotated Anodyne CCCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)cc1 ZINC000653882858 KH Annotated Mild CCCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)cc1 ZINC000653882859 KH Annotated Mild CC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1 ZINC000653882899 KH Annotated Anodyne O=C(c1cc(F)cc(O[C@H]2CCNC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1 ZINC000653887997 KH Annotated Anodyne C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(Cc1ccc(F)cc1)C(=O)CN(Cc1ccc(F)cc1)C(=O)CNCCCCN)[C@@H](C)c1ccccc1 ZINC000653888044 KH Annotated Anodyne Cc1cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1 ZINC000653891088 KH Annotated Anodyne O=C(NCc1cn(C[C@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653891169 KH Annotated Clean O=C(NCc1cn(C[C@@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653891170 KH Annotated Clean C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccc(F)cc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(Cc1ccc(F)cc1)C(=O)CNCCCCN)[C@@H](C)c1ccccc1 ZINC000653899286 KH Annotated Anodyne CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(OC(F)F)cc(-c5cnn(C)c5)cn34)cc21 ZINC000653899324 KH Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCC(=O)OCCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000653905189 KH Annotated Mild CN(CCCN1C(=O)c2cccc3c(N4CC[C@H](O)C4)ccc(c23)C1=O)CCCN1C(=O)c2cccc3c(N4CC[C@H](O)C4)ccc(c23)C1=O ZINC000653905713 KH Annotated Anodyne CN(CCCN1C(=O)c2cccc3c(N4CC[C@@H](O)C4)ccc(c23)C1=O)CCCN1C(=O)c2cccc3c(N4CC[C@@H](O)C4)ccc(c23)C1=O ZINC000653905714 KH Annotated Anodyne CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1 ZINC000653913865 KH Annotated Anodyne CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(C[C@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919306 KH Annotated Clean CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919307 KH Annotated Clean C[C@@H](NC[C@H](O)C[P@](=O)(O)CCCCCNC(=O)CCc1ccc(O)c(I)c1)c1cccc(C(=O)O)c1 ZINC000065731207 KH Annotated Anodyne in-vitro CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@@H]2CCCN2C12C(=O)c1ccccc1C2=O ZINC000066065867 KH Annotated Clean CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@H]2CCCN2C12C(=O)c1ccccc1C2=O ZINC000066065868 KH Annotated Clean NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCCN(Cc4ccc(Cl)cc4F)C3)cc1-2 ZINC000066066175 KH Annotated Anodyne NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCCN(Cc4ccc(Cl)cc4F)C3)cc1-2 ZINC000066066176 KH Annotated Anodyne Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(C2CCCCC2)S(C)(=O)=O)c1 ZINC000066066482 KH Annotated Anodyne Cc1nc2ccccc2n1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](CNS(=O)(=O)N1CCOCC1)c1ccccc1 ZINC000066066485 KH Annotated Anodyne NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCCN(Cc4cc(F)c(F)cc4F)C3)cc1-2 ZINC000066066516 KH Annotated Anodyne NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCCN(Cc4cc(F)c(F)cc4F)C3)cc1-2 ZINC000066066517 KH Annotated Anodyne CCCCCCCS(=O)(=O)c1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O ZINC000066074118 KH Annotated Mild C[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CCN1c1cnn(-c2ccccc2)c(=O)c1OC1CCCCC1 ZINC000066074119 KH Annotated Anodyne C[C@H]1CN(S(=O)(=O)Cc2ccccc2)CCN1c1cnn(-c2ccccc2)c(=O)c1OC1CCCCC1 ZINC000066074120 KH Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(Cl)cc(Cl)c3)c(=O)c2OC2CCCC2)CC1 ZINC000066074539 KH Annotated Anodyne Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NCC(N)=O)c2)c(C)c1 ZINC000066075682 KH Annotated Anodyne O=C(O[C@@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1 ZINC000066075902 KH Annotated Bother O=C(O[C@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1 ZINC000066075904 KH Annotated Bother CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCOCC2)CC1 ZINC000066076262 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000066076282 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000066076283 KH Annotated Anodyne O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3c(I)nc(Cl)nc32)OCc2ccccc21 ZINC000066076410 KH Annotated Bother O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3c(I)nc(Cl)nc32)OCc2ccccc21 ZINC000066076412 KH Annotated Bother O=S(=O)(c1ccccc1NO)N1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)OCc2ccccc21 ZINC000066076418 KH Annotated Anodyne O=S(=O)(c1ccccc1NO)N1C[C@H](n2cnc3c(Cl)nc(Cl)nc32)OCc2ccccc21 ZINC000066076420 KH Annotated Anodyne O=c1c(OC2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1 ZINC000066077399 KH Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)C12C(=O)c1ccccc1C2=O ZINC000066077919 KH Annotated Clean CCCCCCC[S@@](=O)c1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O ZINC000066077994 KH Annotated Mild CCCCCCC[S@](=O)c1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O ZINC000066077996 KH Annotated Mild O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3nc(Cl)nc(Cl)c32)OCc2ccccc21 ZINC000066078151 KH Annotated Bother O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3nc(Cl)nc(Cl)c32)OCc2ccccc21 ZINC000066078153 KH Annotated Bother O=C(CNCCCO)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 ZINC000066078558 KH Annotated Anodyne O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H](n3cnc4c(Cl)nc(Cl)nc43)OCc3ccccc32)cc1 ZINC000066078736 KH Annotated Bother O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H](n3cnc4c(Cl)nc(Cl)nc43)OCc3ccccc32)cc1 ZINC000066078738 KH Annotated Bother C[C@@H]1CN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCCC2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000066078838 KH Annotated Anodyne C[C@H]1CN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCCC2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000066078839 KH Annotated Anodyne CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cnc2c(Cl)nc(Cl)nc21 ZINC000066079851 KH Annotated Bother CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cnc2c(Cl)nc(Cl)nc21 ZINC000066079853 KH Annotated Bother CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](c3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)[C@]12C(=O)Nc1ccccc12 ZINC000066098636 KH Annotated Anodyne O=c1c(OC2CCCCC2)c(N2C[C@H]3C[C@@H]2CN3S(=O)(=O)Cc2ccccc2)cnn1-c1ccccc1 ZINC000066099021 KH Annotated Anodyne Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2ccncc2)CC1 ZINC000066099872 KH Annotated Anodyne CC(=O)Oc1cc(OCC(=O)OCc2c(-c3ccccc3)no[n+]2[O-])cc2oc(-c3ccccc3)cc(=O)c12 ZINC000066100007 KH Annotated Anodyne CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(N3CCOCC3)nc21 ZINC000066101885 KH Annotated Anodyne COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000066102192 KH Annotated Clean CCOC(=O)c1c(-c2ccc(C)cc2)c(C#N)c(=O)n(/N=C(\C)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1N ZINC000066102437 KH Annotated Mild CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=O)n(/N=C(\C)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1N ZINC000066102441 KH Annotated Mild O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)OCc2ccccc21 ZINC000066103229 KH Annotated Bother O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3c(Cl)nc(Cl)nc32)OCc2ccccc21 ZINC000066103232 KH Annotated Bother COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000066103613 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000066103615 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000066103618 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C ZINC000066104303 KH Annotated Anodyne CCOC(=O)c1c(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n(/N=C(\C)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1N ZINC000066105182 KH 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](C(C)(C)C)COC1=O ZINC000066111932 KH Annotated Anodyne O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000066113174 KH Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C ZINC000066114105 KH Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C ZINC000066114107 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000066114156 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C ZINC000066122959 KH Annotated Anodyne O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1 ZINC000066123311 KH Annotated Anodyne CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)N[C@@H](CCC[C@H](N)C(=O)OCC)C(=O)OCC ZINC000066123655 KH Annotated Mild CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)N[C@H](CCC[C@H](N)C(=O)OCC)C(=O)OCC ZINC000066123656 KH Annotated Mild CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)OCC)C(=O)OCC ZINC000066123658 KH Annotated Mild CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O ZINC000066123691 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000066123708 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000066123839 KH 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](Cc2ccccc2)COC1=O ZINC000066123955 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O ZINC000066124078 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000066124223 KH Annotated Anodyne COc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](CO)O3)O2)C(=O)c2ccccc2)cc1 ZINC000066124406 KH Annotated Anodyne COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](CO)O3)O2)C(=O)c2ccccc2)cc1 ZINC000066124409 KH 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](Cc2ccccc2)COC1=O ZINC000066128477 KH Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000066128683 KH 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](C(C)(C)C)COC1=O ZINC000066128977 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCC24CC5CC(CC(C5)C2)C4)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066129036 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCC24CC5CC(CC(C5)C2)C4)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066129037 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066129166 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066129167 KH Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)N[C@@]2(Cc1ccccc1)C(=O)OC ZINC000066129253 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21 ZINC000066129440 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO ZINC000066129450 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000066136226 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000066136227 KH Annotated Anodyne O=C(NCc1ccccc1C(F)(F)F)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O ZINC000066136233 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O ZINC000066136290 KH Annotated Anodyne C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1 ZINC000066136352 KH 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(C)cc1 ZINC000066136355 KH Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N\C1CCCCC1 ZINC000066136363 KH Annotated Mild C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCCCC1 ZINC000066136430 KH Annotated Anodyne C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N1CCC[C@H]1COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C ZINC000066136436 KH Annotated Mild CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C ZINC000066136469 KH Annotated Mild CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C ZINC000066136470 KH Annotated Mild C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C ZINC000066136500 KH Annotated Mild COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066136501 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066136502 KH Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O ZINC000066136503 KH Annotated Anodyne C[C@@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc2c(c1)OCCN2C)CC3 ZINC000066136555 KH Annotated Anodyne O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000066136563 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000066136581 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21 ZINC000066136621 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O ZINC000066136670 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000066138228 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O ZINC000066138550 KH Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066139339 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O ZINC000066139440 KH Annotated Anodyne O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 ZINC000066139460 KH Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C ZINC000066139561 KH Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N\Cc1ccccc1 ZINC000066139713 KH Annotated Mild C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1 ZINC000066147719 KH Annotated Mild O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO ZINC000066147727 KH Annotated Anodyne O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 ZINC000066148173 KH 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[C@H](CO)Cc1ccccc1 ZINC000066148589 KH Annotated Mild CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C ZINC000066148707 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000066148787 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000066148882 KH Annotated Anodyne O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@@H]1Cc1ccc(F)cc1 ZINC000066156589 KH Annotated Anodyne C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000066156979 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000066157372 KH Annotated Anodyne C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000066157404 KH Annotated Anodyne C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C ZINC000066157505 KH Annotated Mild COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@](Cc4ccccc4)(C(=O)OC)N23)cc1 ZINC000066157580 KH 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](Cc2ccccc2)COC1=O ZINC000066165765 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000066165830 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O ZINC000066165861 KH Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000066166294 KH 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(F)cc1 ZINC000066166343 KH Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C ZINC000066166770 KH Annotated Anodyne Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCCCCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1 ZINC000066166798 KH Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O ZINC000066167036 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O ZINC000066167037 KH Annotated Anodyne COC(=O)[C@H]1C[C@@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@@H]2N(C)c2ccccc23)N1C(C)=O ZINC000066167094 KH Annotated Bother COC(=O)[C@H]1C[C@]23C(=NC(c4ccc([N+](=O)[O-])cc4)=C(C(F)(F)F)[C@@H]2N(C)c2ccccc23)N1C(C)=O ZINC000066167095 KH Annotated Bother CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1 ZINC000066167222 KH Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O ZINC000066167239 KH Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCOCC1 ZINC000066167270 KH Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCOCC1 ZINC000066167271 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000066167280 KH Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000066167292 KH Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000066167293 KH 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](Cc2ccccc2)COC1=O ZINC000066167301 KH Annotated Anodyne COc1cc(CN2C(=O)[C@@H]3CS[C@]4(C(=O)N(C(=O)c5ccccc5)c5ccc(C)cc54)N3C2=O)cc(OC)c1OC ZINC000066251492 KH Annotated Anodyne CCN(CC)c1ccc2c(COC(=O)N3C[C@@H](O)[C@H](OC(C)=O)[C@@H]3Cc3ccc(OC)cc3)cc(=O)oc2c1 ZINC000066252092 KH Annotated Anodyne O=C(C[C@@H](c1ccc(Br)cc1)c1cccc(F)c1)N1CCN(Cc2nc(CO)co2)CC1 ZINC000066258513 KH Annotated Anodyne O=C(C[C@H](c1ccc(Br)cc1)c1cccc(F)c1)N1CCN(Cc2nc(CO)co2)CC1 ZINC000066258514 KH Annotated Anodyne Nc1c(C(=O)NCCCOCCCCOCCCNC(=O)c2cnc3ccccc3c2N)cnc2ccccc12 ZINC000066259237 KH Annotated Anodyne O=C(C[C@@H](c1ccc(Cl)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259299 KH Annotated Anodyne O=C(C[C@H](c1ccc(Cl)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259300 KH Annotated Anodyne O=C(C[C@@H](c1ccc(Br)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259301 KH Annotated Anodyne O=C(C[C@H](c1ccc(Br)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259302 KH Annotated Anodyne CC(=O)Oc1cc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc(OC(C)=O)c1OC(C)=O ZINC000066259366 KH Annotated Anodyne C=C1CC[C@H]([C@@H](C)CO)[C@@H]2[C@H]1C(=O)C[C@@](C)(O)[C@H]1CC[C@@](C)(OC(=O)[C@H](CC)OC(=O)CCC)[C@@H]2O1 ZINC000066262862 KH Annotated Mild C=C1CC[C@H]([C@@H](C)CO)[C@@H]2[C@H]1C(=O)C[C@@](C)(O)[C@H]1CC[C@@](C)(OC(=O)[C@@H](CC)OC(=O)CCC)[C@@H]2O1 ZINC000066262864 KH Annotated Mild C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(C)=O)CCC(=C)[C@H]23)[C@](C)(O)[C@H](OC(=O)[C@H](CC)OC(=O)CCC)C[C@@H]1O ZINC000066264096 KH Annotated Mild C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(C)=O)CCC(=C)[C@H]23)[C@](C)(O)[C@H](OC(=O)[C@@H](CC)OC(=O)CCC)C[C@@H]1O ZINC000066264099 KH Annotated Mild C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(C)=O)CCC(=C)[C@H]23)[C@](C)(O)[C@@H](OC(=O)[C@H](CC)OC(=O)CCC)C[C@@H]1O ZINC000066264101 KH Annotated Mild C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(C)=O)CCC(=C)[C@H]23)[C@](C)(O)[C@@H](OC(=O)[C@@H](CC)OC(=O)CCC)C[C@@H]1O ZINC000066264104 KH Annotated Mild 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]1O ZINC000067906337 KH Annotated Anodyne C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@@]5(CCCCCCC[C@@H](C)[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 ZINC000067940457 KH Annotated Mild C=CCC(CC=C)C(=O)OC[C@@H](CN1C[C@@H]2CCC[C@H](C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1 ZINC000067957577 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C2CC2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000068014393 KH Annotated Mild C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000068045307 KH Annotated Mild Cn1cncc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000068045308 KH Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000068077755 KH Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000068087639 KH Annotated Mild Cc1cc2c(-c3ccc[nH]c3=O)c(/C(O)=N/S(=O)(=O)C3CC3)n(Cc3cc(C(N)=O)ccc3F)c2cc1F ZINC000068121152 KH Annotated Mild C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O ZINC000068150904 KH Annotated Anodyne CCO[C@H](C(=O)N/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc(N2CCOCC2)cc1 ZINC000068198211 KH Annotated Reactive CCO[C@@H](C(=O)N/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc(N2CCOCC2)cc1 ZINC000068198213 KH Annotated Reactive COc1cc(/C=N/NC(=O)[C@@H](OC(C)C)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br ZINC000068198222 KH Annotated Reactive COc1cc(/C=N/NC(=O)[C@H](OC(C)C)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br ZINC000068198224 KH Annotated Reactive CC(C)=C[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)[C@@H]2C(=O)CO[C@@H]21 ZINC000068204725 KH Annotated Anodyne CN(Cc1ccccc1)C(=O)OCC[C@@]1(CCC(=O)NCCN2CCOCC2)OOC2(O1)C1CC3CC(C1)CC2C3 ZINC000068207344 KH Annotated Reactive CN(Cc1ccccc1)C(=O)OCC[C@]1(CCC(=O)NCCN2CCOCC2)OOC2(O1)C1CC3CC(C1)CC2C3 ZINC000068207348 KH Annotated Reactive Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)c1 ZINC000068245436 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)c1 ZINC000068245437 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)c1 ZINC000068245438 KH Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)c1 ZINC000068245439 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)cn1 ZINC000068245440 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)cn1 ZINC000068245441 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)cn1 ZINC000068245442 KH Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)cn1 ZINC000068245443 KH Annotated Anodyne COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1 ZINC000068245476 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](N)C[C@@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000068246504 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CC[C@H](N)C[C@@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000068246505 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000068246506 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CC[C@@H](N)C[C@@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000068246507 KH Annotated Mild Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000068247095 KH Annotated Anodyne CCc1nccc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000068247145 KH Annotated Anodyne Cc1c(N2CCNCC2)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21 ZINC000068248882 KH 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(C)[C@@H]2CC/C(C)=C/CO)C1(C)C ZINC000069482443 KH Annotated Anodyne in-vitro biogenic O=C(O)c1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(O)c3C(=O)c3c1ccc(C(=O)O)c3O)c1cccc(O)c1C2=O ZINC000070450824 KH Annotated Anodyne in-vitro biogenic CC1=C(C)[C@H]2[C@H](Cc3cnc4cccc[c-]34)NC(=O)[C@]23C(=O)CC[C@H](O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000070451048 KH Annotated Mild in-vitro biogenic C[C@H]1c2cc(O)c(O)cc2[C@@H]2c3cc([C@@H]4c5cc(O)c(O)cc5[C@@H]5c6ccc(O)cc6OC[C@]45O)c(O)cc3OC[C@]12O ZINC000070451100 KH Annotated Clean 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](O)C(=C1C)C2(C)C ZINC000070454687 KH 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](O)C(=C1C)C2(C)C ZINC000070454688 KH Annotated Anodyne in-vitro biogenic 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(C)=O)[C@H]21 ZINC000070454921 KH 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)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 ZINC000070455603 KH Annotated Anodyne CCCCCCCCCCCCCOC(=O)[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000070462988 KH Annotated Mild CCCCCCCCCCCCCOC(=O)[C@@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000070462989 KH Annotated Mild CO[C@@H](C(=O)N[C@H]1CC[C@@H](C(=O)OCCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070462998 KH Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@H](C(=O)OCCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070462999 KH Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)OCCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070463000 KH Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@H](C(=O)OCCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070463001 KH Annotated Anodyne CC[C@@H](C)CCCCCCCCCCC(=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 ZINC000070631564 KH Annotated Anodyne CC[C@H](C)CCCCCCCCCCC(=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 ZINC000070631565 KH Annotated Anodyne COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl ZINC000070647168 KH Annotated Anodyne in-man C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070701349 KH Annotated Anodyne C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070701354 KH Annotated Anodyne COc1cccc(CCN(C[C@H](O)[C@@H](NC(=O)CN2C(=O)CSC2=S)c2ccccc2)C(=O)NC2CCCCC2)c1 ZINC000070718733 KH Annotated Clean COc1cccc(CCN(C[C@@H](O)[C@@H](NC(=O)CN2C(=O)CSC2=S)c2ccccc2)C(=O)NC2CCCCC2)c1 ZINC000070718737 KH Annotated Clean COc1cc(CN(C)C(=O)c2ccc(N3CCC(O)(Cc4ccccc4)CC3)nc2)cc(OC)c1OC ZINC000070725358 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COC2=C[C@@H]3C(=CC=CN3CCCO)C=C2)cc1 ZINC000071280735 KH Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COC2=C[C@H]3C(=CC=CN3CCCO)C=C2)cc1 ZINC000071280741 KH Annotated Anodyne CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000071281141 KH Annotated Anodyne CCN(CCNC(=O)c1ccc2cc(I)ccc2n1)CCOc1cccnc1F ZINC000071295029 KH Annotated Anodyne CCN(CCNC(=O)c1cccc2c(=O)c3cc(I)ccc3[nH]c12)CCOc1cccnc1F ZINC000071295030 KH Annotated Bother CC(C)(C)OC(=O)N1CCC(Sc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1 ZINC000071296296 KH Annotated Anodyne C/C(=C\[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O ZINC000071296736 KH Annotated Anodyne in-vitro CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCCN(C)C)cc2cn1 ZINC000071296939 KH Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc(F)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071316698 KH Annotated Anodyne O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000071316779 KH Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071317064 KH Annotated Anodyne CCN(CCCN1CCN(C)CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C ZINC000071317115 KH Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)O[C@H](c1ccccc1)C(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071318001 KH Annotated Anodyne CS(=O)(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000071318102 KH Annotated Bother Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccc(N5CCNCC5)nc4)c3)c3ccccc23)no1 ZINC000071330223 KH Annotated Anodyne CC(C)(C)CNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000071340322 KH Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071340481 KH Annotated Bother O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)C3Cc4ccccc4C3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071340766 KH 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]1[C@H](O)[C@@H]3O ZINC000071341267 KH Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccsc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071341444 KH Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)CCc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071341483 KH Annotated Anodyne O=c1c(-c2ccc(F)cc2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1 ZINC000071341563 KH Annotated Anodyne N#Cc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OC3CCCC3)CC2)cc1 ZINC000071341801 KH Annotated Mild O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)c3ccsc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071341839 KH Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071341988 KH Annotated Anodyne O=C(O)c1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OC3CCCC3)CC2)cc1 ZINC000071341993 KH Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071418569 KH Annotated Anodyne O=C(O)CCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(CCC(=O)O)c(=O)cc-3oc2cc1O ZINC000071789103 KH Annotated Bother in-vitro CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@H]2C1 ZINC000072100152 KH Annotated Reactive CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1 ZINC000072100153 KH Annotated Reactive CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@H]2C1 ZINC000072100154 KH Annotated Reactive CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1 ZINC000072100155 KH Annotated Reactive CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O ZINC000072102786 KH 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](C(C)(C)C)COC1=O ZINC000072103324 KH 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)N1CCc1ccccc1 ZINC000072103345 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072104282 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072104283 KH Annotated Anodyne O=S1(=O)C[C@H](N2CCC(c3ccccc3)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000072104573 KH Annotated Anodyne O=S1(=O)C[C@@H](N2CCC(c3ccccc3)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000072104574 KH Annotated Anodyne COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000072104808 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C ZINC000072105022 KH Annotated Anodyne CCOC(=O)c1c(C)oc2cc(OCc3oc4cc(OC)c(OS(=O)(=O)O)cc4c3C(=O)OCC)c(OS(=O)(=O)O)cc12 ZINC000072105339 KH Annotated Anodyne COc1cc2oc(C)c(C(=O)O)c2cc1OCc1oc2cc(OC)c(OS(=O)(=O)O)cc2c1C(=O)O ZINC000072106041 KH Annotated Anodyne CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc4c3C(=O)OCC)cc12 ZINC000072106315 KH Annotated Anodyne COCCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)O)cc4c3C(=O)OCCOC)cc12 ZINC000072106739 KH Annotated Anodyne O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc([N+](=O)[O-])cc2)cn1 ZINC000072106800 KH Annotated Bother COc1cc(C(=O)NC(=S)Nc2cc3[nH]c(=O)cnc3cc2N(C)C2CCCCC2)cc(OC)c1OC ZINC000072106818 KH Annotated Anodyne O=[N+]([O-])c1ccc2nc(N3CCN(c4ccc5c(c4)OCO5)CC3)c(N3CCN(c4ccc5c(c4)OCO5)CC3)nc2c1 ZINC000072107091 KH Annotated Clean COC(=O)CCC(=O)N(Cc1cccc(C(=O)N[C@H](CCC(=O)OC)C(=O)OC)c1)c1ccc(/C=C2\SC(=S)N=C2O)cc1 ZINC000072107382 KH Annotated Anodyne COC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)O)cc4c3C(=O)OC)cc12 ZINC000072108216 KH Annotated Anodyne COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F ZINC000072108650 KH 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](CCN2CCN(C)CC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110485 KH 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](CCN2CCN(C)CC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110486 KH 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)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110489 KH 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)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110490 KH Annotated Anodyne CCNCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000072110497 KH Annotated Mild CCNCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000072110498 KH Annotated Anodyne CCO[C@H]1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 ZINC000072111410 KH Annotated Mild CCO[C@@H]1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 ZINC000072111411 KH Annotated Mild CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]2(O)CCl)C1=CC(=O)OC1 ZINC000072112377 KH Annotated Reactive C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000072112392 KH Annotated Reactive Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@H](O)c1cc(Cl)cc(C#N)c1 ZINC000072112536 KH Annotated Mild Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1cc(Cl)cc(C#N)c1 ZINC000072112537 KH Annotated Mild CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000072112586 KH 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]1CCC[C@]21CO1)C1=CC(=O)OC1 ZINC000072112643 KH Annotated Anodyne Cn1ccc2c3ccoc3c3c(c21)C(=O)N(CCNCCCNCCN1C(=O)c2c(c4c(ccn4C)c4ccoc24)C1=O)C3=O ZINC000072113196 KH Annotated Anodyne O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CCN1CCOCC1 ZINC000072113821 KH Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)c6ccccc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072113985 KH Annotated Mild C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C ZINC000072114595 KH Annotated Anodyne C/C=C(\C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C ZINC000072114596 KH Annotated Anodyne C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C ZINC000072114597 KH Annotated Anodyne C/C=C(\C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C ZINC000072114598 KH Annotated Anodyne COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)CCO1 ZINC000072115027 KH Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CCOc6ccccc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115269 KH Annotated Bother CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1 ZINC000072115313 KH Annotated Anodyne CC(=O)c1cccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)c1 ZINC000072115330 KH Annotated Mild O=C1C(c2ccco2)=C(c2cccs2)C(=O)N1CCNCCCNCCN1C(=O)C(c2ccco2)=C(c2cccs2)C1=O ZINC000072116582 KH Annotated Anodyne COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC ZINC000072117021 KH Annotated Anodyne COC(=O)NCCO[C@@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 ZINC000072118430 KH Annotated Anodyne CC(=O)N(C(C)=O)C1=C(C#N)[C@H](c2ccc(Cl)cc2)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2O1 ZINC000072118781 KH Annotated Reactive CC(=O)N(C(C)=O)C1=C(C#N)[C@@H](c2ccc(Cl)cc2)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2O1 ZINC000072118782 KH Annotated Reactive Cc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)c(C)c1 ZINC000072119613 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)c(C)c1 ZINC000072119614 KH Annotated Anodyne COc1cc(/C(=C2\O[C@@H]([C@H](O)CO)[C@H]3OC(C)(C)O[C@@H]23)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000072120320 KH Annotated Anodyne O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1 ZINC000072120506 KH Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072120555 KH Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072120556 KH Annotated Anodyne CC(=O)c1ccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)cc1 ZINC000072121202 KH Annotated Mild C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2Cl)cc1 ZINC000072121313 KH Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2Cl)cc1 ZINC000072121314 KH Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O ZINC000072121323 KH Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O ZINC000072121324 KH Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072121358 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072121359 KH Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000072121388 KH Annotated Anodyne 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]2c2ccccc2F)cc1 ZINC000072121441 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc2cnnn2CCCC1=O ZINC000072121469 KH Annotated Anodyne O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCN1CCOCC1 ZINC000072122019 KH Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072122039 KH Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072122040 KH Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072122042 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072122043 KH Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072122081 KH Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072122082 KH Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000072123058 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000072123059 KH Annotated Reactive 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(OC)c3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123663 KH 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)OCCCCCc1cc3c(nccc3cc1OC)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123746 KH Annotated Mild CN(C)CCNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@H]3CCl ZINC000072124299 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000072124723 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000072124724 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@H](CBr)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000072125022 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CBr)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000072125023 KH Annotated Reactive COc1ccc(/C=C/C(=O)N2C[C@H](CBr)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCOP(=O)(O)O)ccc32)cc1 ZINC000072125078 KH Annotated Reactive COc1ccc(/C=C/C(=O)N2C[C@@H](CBr)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCOP(=O)(O)O)ccc32)cc1 ZINC000072125079 KH Annotated Reactive COc1ccc(/C=C/C(=O)N2C[C@H](CBr)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCO)ccc32)cc1 ZINC000072125094 KH Annotated Reactive COc1ccc(/C=C/C(=O)N2C[C@@H](CBr)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCO)ccc32)cc1 ZINC000072125095 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000072125808 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000072125809 KH Annotated Reactive C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@H]3[C@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@H]4C=CC(=O)[C@@]34C)[C@@H]12 ZINC000072125981 KH Annotated Mild CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]23C)C[C@@]23O[C@@H]2[C@H]2OC[C@](C)([C@H]2NC(=O)c2ccccc2)[C@H]13 ZINC000072126770 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H]1OC1(C)C ZINC000072126795 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072126809 KH Annotated Mild COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1 ZINC000072126823 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1 ZINC000072126824 KH Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072127051 KH Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000072127066 KH Annotated Anodyne CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2 ZINC000072127520 KH Annotated Bother CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072127673 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072127674 KH Annotated Anodyne CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072127686 KH Annotated Anodyne 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)N1CCc1ccccc1 ZINC000072128677 KH Annotated Anodyne C=CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C ZINC000072128679 KH Annotated Mild CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1CCCN1CCCC1=O ZINC000072128700 KH Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1CCCN1CCCC1=O ZINC000072128701 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072128769 KH Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072128822 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccc(OC)cc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072129318 KH Annotated Mild CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072129949 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](OC(=O)c4cccc(Cl)c4)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000072131692 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072132512 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072132516 KH Annotated Anodyne Cc1cn([C@H]2C=C[C@@H](COC(=O)CCNc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)O2)c(=O)[nH]c1=O ZINC000072132832 KH Annotated Bother C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000072133444 KH Annotated Anodyne NC(=O)[C@H](Cc1c(Sc2ncccc2[N+](=O)[O-])[nH]c2ccccc12)N1C(=O)N[C@@H](CCCCN=C(N2CCCC2)N2CCCC2)C1=O ZINC000072134002 KH Annotated Mild COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1 ZINC000072134043 KH Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072134053 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072134054 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1 ZINC000072134090 KH 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)C2CC2)CC1 ZINC000072134134 KH 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)C2CC2)CC1 ZINC000072134135 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072134211 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072134212 KH Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC ZINC000072134239 KH Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072134781 KH Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072134782 KH Annotated Anodyne COc1ccc(S(=O)(=O)N(C)[C@H]2C[C@H]3c4cc(-c5ccccc5)ccc4CCN3C(=O)[C@H]2[C@H](C)O)cc1 ZINC000072134812 KH Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O ZINC000072134865 KH Annotated Anodyne COc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000072134927 KH Annotated Anodyne COc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1 ZINC000072134929 KH Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2Cl)cc1 ZINC000072134981 KH Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2Cl)cc1 ZINC000072134982 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072135025 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072135678 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072135679 KH Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C ZINC000072135681 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072135760 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072135761 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072135776 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072135777 KH Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)Nc2cccs2)[C@@H](OC(=O)Nc2cccs2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000072135811 KH Annotated Mild CC(C)C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000072135823 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000072135824 KH Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2Cl)cc1 ZINC000072135853 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2Cl)cc1 ZINC000072135854 KH 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](Cc2ccccc2)COC1=O ZINC000072135886 KH Annotated Anodyne CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(Br)cc2)C1=O ZINC000072135895 KH Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072135990 KH Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072135991 KH Annotated Anodyne C(=C/c1ccccc1)\CN1CCN([C@@H](c2cccs2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000072136014 KH Annotated Anodyne C(=C/c1ccccc1)\CN1CCN([C@H](c2cccs2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000072136015 KH 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[C@@H](CO)Cc1ccccc1 ZINC000072136106 KH Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O ZINC000072136158 KH 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(CCc2ccccc2)C(=O)C1=O ZINC000072136232 KH Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072136341 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072136342 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072136379 KH Annotated Anodyne C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCOCC1 ZINC000072136496 KH Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000072136550 KH Annotated Anodyne COc1ccc(CNC(=O)O[C@@H]2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(CN(S(=O)(=O)c4ccc(C)cc4)C[C@H]3C)[C@@H]2O)cc1OC ZINC000072136627 KH Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 ZINC000072136687 KH 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(C(F)(F)F)cc1 ZINC000072136743 KH Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000072136796 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000072136881 KH Annotated Mild CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072136902 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21 ZINC000072136914 KH Annotated Mild O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000072137491 KH Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Br)cc1 ZINC000072137586 KH Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N1CC3 ZINC000072137684 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)Nc2cccs2)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000072137725 KH Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NCC2CCCCC2)[C@@H](OC(=O)NCC2CCCCC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000072137794 KH Annotated Mild COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H](N(C)S(=O)(=O)c4ccccc4)[C@H]([C@H](C)O)C(=O)N2CC3)cc1 ZINC000072137829 KH 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(F)(F)F)cc1 ZINC000072137876 KH Annotated Anodyne CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(Br)c3)c2[C@H]1CCO ZINC000072137949 KH Annotated Anodyne CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(Br)c3)c2[C@H]1CCO ZINC000072137950 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1 ZINC000072138015 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1 ZINC000072138016 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1 ZINC000072138017 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072138171 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072138172 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000072138183 KH Annotated Anodyne CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072138303 KH Annotated Anodyne C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000072138538 KH Annotated Mild CCc1nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CC)Cc1cccc(Br)c1 ZINC000072138543 KH 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)N1CCc1ccccc1 ZINC000072138562 KH Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@@H](OC(=O)NCCCCCC)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000072139217 KH Annotated Mild CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@]21C ZINC000072139322 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c(C)c1 ZINC000072139428 KH Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c(C)c1 ZINC000072139429 KH Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C ZINC000072139484 KH 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)cc1 ZINC000072139560 KH Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072139607 KH Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072139608 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072139609 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072139610 KH Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000072139612 KH 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](Cc2ccccc2)COC1=O ZINC000072139651 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000072139689 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000072139690 KH Annotated Anodyne CCCCCCCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072139691 KH Annotated Mild COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000072139785 KH Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072139836 KH Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072139837 KH Annotated Anodyne CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Br)cc1 ZINC000072139847 KH Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2Cl)cc1 ZINC000072139919 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2Cl)cc1 ZINC000072139920 KH Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO ZINC000072140748 KH Annotated Anodyne O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1 ZINC000072140953 KH Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3 ZINC000072141019 KH Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3 ZINC000072141243 KH Annotated Anodyne NC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)nn3)n2)CC1 ZINC000072141368 KH Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000072141412 KH Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072141534 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072141535 KH Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3 ZINC000072141973 KH Annotated Anodyne CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)NCCc1scnc1C ZINC000072142238 KH Annotated Anodyne CCN(CC)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 ZINC000072142241 KH Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072142242 KH Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072142243 KH Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072142298 KH Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072142299 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000072142560 KH Annotated Mild CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2C(F)(F)F)cc1 ZINC000072142670 KH Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2C(F)(F)F)cc1 ZINC000072142671 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H]1CCCN1C ZINC000072142761 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072146503 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072146508 KH Annotated Anodyne CCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3cc(F)ccc3n2S(=O)(=O)c2ccccc2F)CC1 ZINC000072146509 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3=N1 ZINC000072162747 KH Annotated Anodyne COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1 ZINC000072164105 KH Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(Br)cc2)C3=N1 ZINC000072164550 KH Annotated Anodyne COC(=O)C[C@@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@H](CC(=O)OC)C6)c(O)c3c(O)c2C(=O)O1 ZINC000072169815 KH Annotated Anodyne COC(=O)C[C@@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@@H](CC(=O)OC)C6)c(O)c3c(O)c2C(=O)O1 ZINC000072169816 KH Annotated Anodyne COC(=O)C[C@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@@H](CC(=O)OC)C6)c(O)c3c(O)c2C(=O)O1 ZINC000072169817 KH Annotated Anodyne CN(c1ccc(OC(F)(F)F)cc1)c1cc(-c2cccc(C(=O)NCCOCCOCCOCCOCCOCCN)c2)ncn1 ZINC000072170120 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@H]5OCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170822 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5OCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171049 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5OCC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171773 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OCC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171778 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@H](O)c3cccc(O)c3OC)c(OC)c2)cc(OC)c1O ZINC000072171779 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3cccc(O)c3OC)c(OC)c2)ccc1O ZINC000072171796 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3ccc(OC)c(O)c3OC)c(OC)c2)cc(OC)c1O ZINC000072171935 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5OCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171992 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@H](O)CO)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172024 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@@H](O)CO)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172025 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172031 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OC[C@H](O)CO)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172094 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OC[C@@H](O)CO)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172095 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@H](O)c3ccc(OC)c(O)c3OC)c(OC)c2)cc(OC)c1O ZINC000072172138 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@H](O)c3cccc(O)c3OC)c(OC)c2)ccc1O ZINC000072172332 KH Annotated Anodyne COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3cccc(O)c3OC)c(OC)c2)cc(OC)c1O ZINC000072172333 KH Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5OC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072173054 KH Annotated Anodyne O=C(CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1 ZINC000072173086 KH Annotated Reactive O=C(NC[C@@H]1CCCN1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O ZINC000072173266 KH Annotated Anodyne O=C(NC[C@H]1CCCN1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O ZINC000072173267 KH Annotated Anodyne O=C(O)CCNc1sc2c(c1Cc1nnc(SCC(=O)NNC(=O)c3ccccc3)n1NC(=O)c1ccccc1)CCCC2 ZINC000072173297 KH Annotated Reactive 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]3CCCN3)[C@H]1Nc1ccccc12 ZINC000072173526 KH Annotated Anodyne COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C ZINC000072173633 KH Annotated Anodyne CC(=O)Nc1sc2c(c1Cc1nnc(SCc3nnc(S)n3N)n1NC(=O)c1ccc(Cl)cc1)CCCC2 ZINC000072174368 KH Annotated Anodyne O=C1c2ccccc2[C@@]2(O)N3C/C(=C\c4cccc([N+](=O)[O-])c4)C(=O)[C@@]4(C3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]3CCCN3[C@]124 ZINC000072174390 KH Annotated Mild O=C1c2ccccc2[C@]2(O)N3C/C(=C\c4cccc([N+](=O)[O-])c4)C(=O)[C@@]4(C3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]3CCCN3[C@@]142 ZINC000072174392 KH Annotated Mild O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN2C[C@@]13[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CCCN1[C@]31C(=O)c3ccccc3[C@]21O ZINC000072174393 KH Annotated Mild Nn1c(S)nnc1CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1 ZINC000072174400 KH Annotated Reactive Nn1c(S)nnc1CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1 ZINC000072174418 KH Annotated Anodyne Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccncc3)c3cccc(F)c23)C2CC2)cc1=O ZINC000072174918 KH Annotated Anodyne COC(=O)CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1 ZINC000072175015 KH Annotated Anodyne COC(=O)CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1 ZINC000072175078 KH Annotated Reactive Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O ZINC000072175298 KH Annotated Anodyne COc1cc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc(OC)c1OC ZINC000072175347 KH Annotated Mild CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072177633 KH Annotated Clean O=C(N/C(C(=O)N1CCCCC1)=C(\Br)c1cccc2c1OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000072177644 KH Annotated Bother CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(=N)N)cc1)O2 ZINC000072177698 KH Annotated Anodyne CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072178009 KH Annotated Clean O=C1CSc2ccccc2N1Cc1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccc(Cl)cc1 ZINC000072179505 KH Annotated Mild CN1CCN(Cn2nc(CN3C(=O)CSc4ccccc43)n(/N=C/c3ccc(Cl)cc3)c2=S)CC1 ZINC000072179662 KH Annotated Mild CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(I)c3c2)c1F ZINC000072180709 KH Annotated Anodyne C[C@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)c(Cl)c21)c1ccc(F)cc1 ZINC000072180738 KH Annotated Reactive C[C@@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)c(Cl)c21)c1ccc(F)cc1 ZINC000072180739 KH Annotated Reactive C[C@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)c(Cl)c21)c1ccc(F)cc1 ZINC000072180740 KH Annotated Reactive C[C@@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)c(Cl)c21)c1ccc(F)cc1 ZINC000072180741 KH Annotated Reactive CN(C)P1(N(C)C)=N[P@@](N(C)C)(N2CC2)=NP(N(C)C)(N(C)C)=N[P@](N(C)C)(N2CC2)=N1 ZINC000072186652 KH Annotated Anodyne N=C(NCc1cccc(CNC(=O)[C@@H](Cc2ccccc2)c2ccccc2)c1)NC(=O)NC[C@@H]1CCCO1 ZINC000072190062 KH Annotated Anodyne in-vivo N=C(NCc1cccc(CNC(=O)[C@H](Cc2ccccc2)c2ccccc2)c1)NC(=O)NC[C@@H]1CCCO1 ZINC000072190063 KH Annotated Anodyne in-vivo C[C@@]1(OC[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C(/c3ccccc3)N3C=N[C@H]4N=CC=C[C@@H]43)C2)C[C@]1(C)c1ccc(Cl)cc1 ZINC000072190176 KH Annotated Anodyne in-vivo C[C@@]1(OC[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C(/c3ccccc3)N3C=N[C@@H]4N=CC=C[C@@H]43)C2)C[C@]1(C)c1ccc(Cl)cc1 ZINC000072190177 KH Annotated Anodyne in-vivo C[C@@]1(OC[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C(/c3ccccc3)N3C=N[C@H]4N=CC=C[C@H]43)C2)C[C@]1(C)c1ccc(Cl)cc1 ZINC000072190178 KH Annotated Anodyne in-vivo C[C@@]1(OC[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C(/c3ccccc3)N3C=N[C@@H]4N=CC=C[C@H]43)C2)C[C@]1(C)c1ccc(Cl)cc1 ZINC000072190179 KH Annotated Anodyne in-vivo CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NCc4ccccc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000072190210 KH Annotated Clean in-vivo CCC(=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 ZINC000072266855 KH Annotated Mild in-man COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)COc1ccc(-c2cc(=S)ss2)cc1OC ZINC000072315526 KH Annotated Anodyne in-vivo COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)COc1ccc(-c2cc(=S)ss2)cc1OC ZINC000072315527 KH Annotated Anodyne in-vivo CCN/C(O)=N/S(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12 ZINC000072316552 KH Annotated Anodyne CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1F ZINC000072317491 KH Annotated Anodyne CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1F ZINC000072317494 KH Annotated Anodyne C[C@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3ncc(NC4CCN(C)CC4)nc3c2)c1=O ZINC000072317627 KH Annotated Mild CCC/C=C\c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000073129868 KH Annotated Anodyne COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CS(C)(=O)=O)c21 ZINC000073140306 KH Annotated Anodyne COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CN3CCOCC3)c21 ZINC000073140309 KH Annotated Anodyne CS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)cc1 ZINC000073140620 KH Annotated Anodyne O=C(O)CN1C(=O)N(CCCCCCN2CCCN3CCCN=C23)C(c2ccccc2)(c2ccccc2)C1=O ZINC000073156917 KH Annotated Anodyne O=S(=O)(/N=C(\O)c1cncc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 ZINC000073161697 KH Annotated Mild O=S(=O)(/N=C(\O)c1cncc(/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1 ZINC000073161701 KH Annotated Mild O=S(=O)(/N=C(\O)c1cccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 ZINC000073165409 KH Annotated Mild O=S(=O)(/N=C(\O)c1cccc(/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)n1)c1ccc(Br)cc1 ZINC000073165412 KH Annotated Mild CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OCC)[C@H](c2ccccc2)C1 ZINC000073166206 KH Annotated Anodyne CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC2CC2)[C@H](c2ccccc2)C1 ZINC000073166210 KH Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC2CC2)C[C@H]1c1ccccc1 ZINC000073167435 KH Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NCC(F)(F)F)C[C@H]1c1ccccc1 ZINC000073167645 KH Annotated Anodyne COc1ccc(C2CCC(N[C@H](C(N)=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cn1 ZINC000073167925 KH Annotated Anodyne COc1ccc(C2CCC(N[C@@H](C(N)=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cn1 ZINC000073167931 KH Annotated Anodyne O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000073195586 KH Annotated Mild CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21 ZINC000073197143 KH Annotated Anodyne CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21 ZINC000073197144 KH Annotated Anodyne COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1N(C)S(C)(=O)=O)CC2 ZINC000073197433 KH Annotated Anodyne COc1cc(O)c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C ZINC000073197723 KH Annotated Mild CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3/C=C(/C)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O ZINC000073197741 KH Annotated Anodyne COC(=O)c1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1 ZINC000073198098 KH Annotated Mild CN1CCN(CCC(=O)N2CCC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000073198838 KH Annotated Anodyne CN1CCN(CCC(=O)N2CCC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073198839 KH Annotated Anodyne CN1CCN(CCC(=O)N2CCC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000073198840 KH Annotated Anodyne CC(=O)OCc1c(Br)c(Br)c(OC(C)=O)c(OC(C)=O)c1Br ZINC000073199015 KH Annotated Anodyne COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(CCc4ccccc4)c3=O)c(OC)c1C2=O ZINC000073199254 KH Annotated Clean COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1 ZINC000073200385 KH Annotated Anodyne Nc1cc(Cn2c(/C(O)=N/S(=O)(=O)c3ccccc3N)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1 ZINC000073222855 KH Annotated Mild Nc1cccc(S(=O)(=O)/N=C(\O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1 ZINC000073223392 KH Annotated Mild Nc1ccc(S(=O)(=O)/N=C(\O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 ZINC000073223397 KH Annotated Mild COC(=O)C1=NN(c2ccccc2)[C@@H]2[C@H]3N(c4ccccc4)N=C(C(=O)OC)N3c3[nH]c(-c4ccccc4)cc3N12 ZINC000073224114 KH Annotated Anodyne COC(=O)C1=NN(c2ccccc2)[C@H]2[C@@H]3N(c4ccccc4)N=C(C(=O)OC)N3c3[nH]c(-c4ccccc4)cc3N12 ZINC000073224115 KH 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)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000073224308 KH Annotated Anodyne CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCNC3)c2C1 ZINC000073224457 KH Annotated Anodyne CC(=O)OC[C@]12C(=O)C=C[C@H](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 ZINC000073224858 KH Annotated Mild O=c1[nH]nc(Cc2ccc(Cl)cc2)n1/N=C\c1ccc(/C=N/n2c(Cc3ccc(Cl)cc3)n[nH]c2=O)cc1 ZINC000073241150 KH Annotated Mild CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000073242776 KH Annotated Reactive CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)N(CCCl)N=O ZINC000073242777 KH Annotated Reactive C/C(=N/NC(=O)c1ccccc1S(N)(=O)=O)[C@@H](CN1CCCCC1)[C@@H](C1=C(O)[C@@H]2C=CC=C[C@@H]2OC1=O)c1ccccc1 ZINC000073257580 KH Annotated Reactive C/C(=N/NC(=O)c1ccccc1S(N)(=O)=O)[C@H](CN1CCCCC1)[C@@H](C1=C(O)[C@@H]2C=CC=C[C@@H]2OC1=O)c1ccccc1 ZINC000073257581 KH Annotated Reactive CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)ccc21 ZINC000073275578 KH Annotated Anodyne CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)ccc21 ZINC000073275581 KH 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]3CC[C@H]4[C@H](C)C(=O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000073277310 KH Annotated Anodyne CC[C@]12C=CCN3CC[C@@]4(c5cc(/N=N/c6ccc([N+](=O)[O-])cc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073277917 KH Annotated Clean CC[C@]12C=CCN3CC[C@]4(c5cc(/N=N/c6ccc([N+](=O)[O-])cc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073277922 KH Annotated Clean CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)N[C@H](c2ccc(C)cc2)[C@H](C(=O)OC)S1(=O)=O ZINC000073295883 KH Annotated Anodyne CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccccc2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O ZINC000073312350 KH Annotated Anodyne CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(c2ncc[nH]2)c2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O ZINC000073314554 KH Annotated Anodyne CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2cccs2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O ZINC000073314967 KH Annotated Anodyne O=[N+]([O-])c1ccc(N/N=C2/CCCC/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS(=O)(=O)C2)c([N+](=O)[O-])c1 ZINC000073330765 KH Annotated Mild CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000073333077 KH Annotated Mild COc1ccc(/C(=N/NC(=O)NN)[C@H](c2ccc(OC)cc2)[C@@]2(O)CNc3c(Cl)cc(Cl)cc32)cc1 ZINC000073335447 KH Annotated Reactive COc1ccc(/C(=N/NC(=O)NN)[C@@H](c2ccc(OC)cc2)[C@@]2(O)CNc3c(Cl)cc(Cl)cc32)cc1 ZINC000073335450 KH Annotated Reactive CCOC1=C2[C@H](c3ccc(C)cc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000073336773 KH Annotated Anodyne CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073352035 KH Annotated Reactive CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073352040 KH Annotated Reactive COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1[C@]1(C)OCCS1)OCO2)C(=O)OC ZINC000073371680 KH Annotated Anodyne CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@]1(CCC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000073372777 KH Annotated Mild COC(=O)C1=C(C)N(NC(=O)OC(C)(C)C)C(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000073372951 KH Annotated Unstable O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O)OCC1c2ccccc2-c2ccccc21 ZINC000073391048 KH Annotated Anodyne CC(=O)Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)[C@H]2c2cc(Br)cc(Br)c2O)cc1 ZINC000073406763 KH Annotated Reactive O=C1C[C@]2(O)Oc3c1c(O)cc(O)c3-c1c(ccc(O)c1O)-c1cc(=O)c3c(O)cc(O)c(c3o1)-c1c2ccc(O)c1O ZINC000073407307 KH Annotated Clean O=C1C[C@@]2(O)Oc3c1c(O)cc(O)c3-c1c(ccc(O)c1O)-c1cc(=O)c3c(O)cc(O)c(c3o1)-c1c2ccc(O)c1O ZINC000073407313 KH Annotated Clean 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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000078162615 KH Annotated Anodyne in-man CC(C)(O)/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 ZINC000079669709 KH Annotated Anodyne CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C ZINC000008035567 KH Annotated Anodyne CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000008035582 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@@H]2C)cc1 ZINC000008035597 KH Annotated Anodyne CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035652 KH Annotated Mild CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035666 KH Annotated Mild COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)cc1 ZINC000008035685 KH Annotated Mild COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\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 ZINC000008035689 KH Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035699 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)C2 ZINC000008035750 KH Annotated Mild C#CCCCO/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 ZINC000008035827 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000008035841 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000008214396 KH Annotated Mild CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O ZINC000008234231 KH Annotated Anodyne in-vitro C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC ZINC000008234250 KH Annotated Mild CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@]2(O)O[C@@H]([C@@H](C)/C=C/[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC ZINC000008234407 KH Annotated Anodyne in-vitro CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccccc3)cc2)cc1 ZINC000080843135 KH Annotated Anodyne CC[C@H](NC(=O)[C@H](CC1(C)CCCCC1)N/C(C)=N\S(C)(=O)=O)C(=O)c1nc(-c2ccccc2)no1 ZINC000082065745 KH Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCN(C)C)cs1 ZINC000082069268 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCOCCN(C)C)cs1 ZINC000082069269 KH Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCCNC4=O)C3)co2)cc1 ZINC000082069316 KH Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCCCNC4=O)C3)co2)cc1 ZINC000082069317 KH Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)N[C@H]4CCCCNC4=O)C3)co2)cc1 ZINC000082069318 KH Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N[C@H]4CCCCNC4=O)C3)co2)cc1 ZINC000082069319 KH Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1 ZINC000082070207 KH Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1 ZINC000082070208 KH Annotated Anodyne C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C ZINC000082070882 KH Annotated Anodyne C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C ZINC000082070883 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCC2CCCCC2)cs1 ZINC000082071059 KH Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCC2CCCCC2)cs1 ZINC000082071060 KH Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000082071104 KH Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000082071105 KH Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000082071124 KH Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000082071125 KH Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082071666 KH Annotated Anodyne CN(C)CCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082071668 KH Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCOCCN(C)C)co2)cc1 ZINC000082071712 KH Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCOCCN(C)C)co2)cc1 ZINC000082071715 KH Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCOCCN(C)C)co1 ZINC000082071767 KH Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCOCCN(C)C)co1 ZINC000082071769 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)NCc2ccco2)cs1 ZINC000082072003 KH Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)N2CCCCC2)cs1 ZINC000082072180 KH Annotated Anodyne CCC#CCOC(=O)CNC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000082072339 KH Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCCCN3CCN(C)CC3)co2)cc1 ZINC000082073036 KH Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCCCN3CCN(C)CC3)co2)cc1 ZINC000082073038 KH Annotated Anodyne CN(C)CCOCCOC(=O)CN(C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082074078 KH Annotated Anodyne O=C(OCCOCCN1CCNCC1)c1ccc(CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 ZINC000082081883 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)NCc3cccc(OC)c3OC)C(C)C)cs2)c1 ZINC000082082063 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)NCc3cccc(OC)c3OC)C(C)C)cs2)c1 ZINC000082082065 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCC1CCCCC1 ZINC000082084355 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCC1CCCCC1 ZINC000082084356 KH Annotated Anodyne CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082084373 KH Annotated Anodyne CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082084374 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCc1ccccn1 ZINC000082084375 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCc1ccccn1 ZINC000082084376 KH Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCc1ccccn1 ZINC000082084445 KH Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCc1ccccn1 ZINC000082084446 KH Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082084622 KH Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082084623 KH Annotated Bother CN(C)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082084654 KH Annotated Bother CN(C)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082084655 KH Annotated Bother CN(C)C(C)(C)COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084662 KH Annotated Anodyne CN(C)C(C)(C)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084663 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCN(C)C)cs2)c1 ZINC000082084680 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCN(C)C)cs2)c1 ZINC000082084681 KH Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000082084684 KH Annotated Anodyne CN(C)CCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000082084685 KH Annotated Anodyne CN(C)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082084708 KH Annotated Bother CN(C)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082084709 KH Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCc3cccc(OC)c3OC)cs2)c1 ZINC000082085154 KH Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCc3cccc(OC)c3OC)cs2)c1 ZINC000082085155 KH Annotated Anodyne O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085862 KH Annotated Bother O=C(N[C@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085863 KH Annotated Bother O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082085896 KH Annotated Anodyne O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082085897 KH Annotated Anodyne O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082085898 KH Annotated Anodyne O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082085899 KH Annotated Anodyne O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085934 KH Annotated Bother O=C(N[C@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085935 KH Annotated Bother O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082085950 KH Annotated Anodyne O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082085951 KH Annotated Anodyne O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082085952 KH Annotated Anodyne O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082085953 KH Annotated Anodyne CN(C)C(C)(C)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082086096 KH Annotated Bother CN(C)C(C)(C)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082086097 KH Annotated Bother CN(C)C(C)(C)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082086180 KH Annotated Bother CN(C)C(C)(C)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082086181 KH Annotated Bother CN1CCC[C@@H]1COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082086186 KH Annotated Bother CN1CCC[C@H]1COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082086187 KH Annotated Bother CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082089320 KH Annotated Anodyne CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082089322 KH Annotated Anodyne C=C(C)[C@@]12O[C@@]3(/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 ZINC000082110776 KH Annotated Mild CC1(C)CC[C@@]2(C(=O)O)C(=C3C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1 ZINC000082117847 KH Annotated Anodyne COCC(=O)N(C)CCN(C)c1nc(NCc2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1 ZINC000082118172 KH Annotated Anodyne CCNc1nc(N(C)CCN(C)C(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 ZINC000082118232 KH Annotated Bother COc1cc2nc(NCCCCNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@H](C)O)c2cc1OC ZINC000082118503 KH Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118504 KH Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCc3ccco3)c2cc1OC ZINC000082118573 KH Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCc3cccs3)c2cc1OC ZINC000082118778 KH Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000082118823 KH Annotated Bother CC[C@H](COC)Nc1nc(NCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 ZINC000082118824 KH Annotated Bother CCNc1nc(NCC(C)(C)CNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 ZINC000082119443 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3nccc4ccccc34)nc(NC[C@H](C)O)c2cc1OC ZINC000082119463 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3nccc4ccccc34)nc(NC[C@@H](C)O)c2cc1OC ZINC000082119464 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@H](C)O)c2cc1OC ZINC000082119465 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@@H](C)O)c2cc1OC ZINC000082119466 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NCc3cccs3)c2cc1OC ZINC000082119470 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NCCCOC(C)C)c2cc1OC ZINC000082119478 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NCc3ccccc3)c2cc1OC ZINC000082119479 KH Annotated Anodyne COCC(=O)NCC(C)(C)CNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1 ZINC000082119492 KH Annotated Anodyne COCC(=O)NCC(C)(C)CNc1nc(NCCCN(C)c2ccccc2)c2cc(OC)c(OC)cc2n1 ZINC000082119493 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CCOc3ccc(F)cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000082119501 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CCOc3ccc(F)cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082119502 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CCc3ccc(F)cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000082119527 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)CCc3ccc(F)cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082119528 KH Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@@H](C)O)c2cc1OC ZINC000082119541 KH Annotated Bother COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@H](C)O)c2cc1OC ZINC000082119542 KH Annotated Bother COc1ccccc1CNc1nc(NCC(C)(C)CNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 ZINC000082119896 KH Annotated Anodyne CC(=O)NCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082134796 KH Annotated Bother CCOc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000082134986 KH Annotated Bother CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082135365 KH Annotated Bother CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082135368 KH Annotated Bother CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082135369 KH Annotated Bother CC(=O)N1CCN(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)CC1 ZINC000082135788 KH Annotated Bother CC(=O)N1CCN(c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000082136044 KH Annotated Bother Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5C[C@@H](C=C1)[C@@H]2[C@@]34CCN5C)N(C)C ZINC000082136163 KH Annotated Anodyne Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5C[C@@H](C=C1)[C@H]2[C@@]34CCN5C)N(C)C ZINC000082136166 KH Annotated Anodyne Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5C[C@H](C=C1)[C@@H]2[C@@]34CCN5C)N(C)C ZINC000082136168 KH Annotated Anodyne Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5C[C@H](C=C1)[C@H]2[C@@]34CCN5C)N(C)C ZINC000082136172 KH Annotated Anodyne Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O[C@H]2C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)cccc1C3=O ZINC000082136186 KH Annotated Clean CC(=O)O[C@@H]1[C@H](OC/C2=C\[C@H]3[C@@H](C[C@H](OC(=O)/C=C/c4cn(C)cn4)[C@]4(C)C=C[C@@]2(OCC(C)(C)CO)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1O ZINC000082137940 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000082137991 KH Annotated Anodyne COC(=O)[C@H](O[P@@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F ZINC000082138060 KH Annotated Anodyne COC(=O)[C@H](O[P@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F ZINC000082138061 KH Annotated Anodyne COC(=O)[C@@H](O[P@@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F ZINC000082138062 KH Annotated Anodyne COC(=O)[C@@H](O[P@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F ZINC000082138063 KH Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]3(C)OC[C@]4(C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@H]43)[C@H](OC(C)=O)[C@@H]12 ZINC000082140245 KH Annotated Mild CCOCCN(CCOCC)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccco1 ZINC000082142483 KH Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082143695 KH Annotated Anodyne COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N(CCC#N)CCC#N)cc(OC)c1OC ZINC000082143753 KH Annotated Mild COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)N(CCC#N)CCC#N)cc(OC)c1OC ZINC000082143755 KH Annotated Mild COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)N(CCC#N)CCC#N)cc(OC)c1OC ZINC000082143757 KH Annotated Mild CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143794 KH Annotated Anodyne CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143795 KH Annotated Anodyne CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143797 KH Annotated Anodyne CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143799 KH Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N[C@H](C)CC)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082143985 KH Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N[C@@H](C)CC)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082143987 KH Annotated Anodyne COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC ZINC000082144828 KH Annotated Anodyne COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC ZINC000082144835 KH Annotated Anodyne C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C ZINC000082147976 KH Annotated Bother C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C ZINC000082147979 KH Annotated Bother CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000082148199 KH Annotated Bother CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000082148203 KH Annotated Bother CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000082148695 KH Annotated Bother COc1cccc(OC)c1CNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000082148707 KH Annotated Mild CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000082148796 KH Annotated Bother CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000082148801 KH Annotated Bother CN(C)CCCNCC(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O ZINC000082148958 KH Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000082149112 KH Annotated Bother CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000082149116 KH Annotated Bother CC(=O)N1CCN(c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000082150132 KH Annotated Bother CN1CCN(c2ccc3cc2CCc2ccc(N(C)S(C)(=O)=O)c(c2)Nc2nc(ncc2Cl)N3)CC1 ZINC000082151211 KH Annotated Anodyne COc1ccc(-c2cnnn2-c2cc(I)c(OC)c(I)c2)cc1O ZINC000082152880 KH Annotated Anodyne N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000082153322 KH Annotated Mild N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000082153324 KH Annotated Mild COc1ccc(-c2cnnn2-c2cc(I)c(OC)c(I)c2)c(O)c1O ZINC000082153628 KH Annotated Clean CCOCCN(CCOCC)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc(-c2ccccc2)cc1 ZINC000082153964 KH Annotated Anodyne CC(=O)O[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC/C(C)=C/C[C@@H](O)/C=C(\C)[C@@H](O)C[C@@H]1C(C)=CCC(=O)C1(C)C ZINC000082155997 KH Annotated Anodyne CCO[P@](=O)(O)[C@H](NCCCN[C@@H](c1ccccc1O)[P@@](=O)(O)OCC)c1ccccc1O ZINC000082156145 KH Annotated Clean CCO[P@](=O)(O)[C@@H](NCCCN[C@@H](c1ccccc1O)[P@@](=O)(O)OCC)c1ccccc1O ZINC000082156147 KH Annotated Clean COc1cc(O)c2c(c1C(=O)NCc1cc(O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C ZINC000082156810 KH Annotated Mild COc1ccc(-c2cnnn2-c2cc(I)c(OC)c(I)c2)c(O)c1 ZINC000082157103 KH Annotated Anodyne COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000082157673 KH Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000082157675 KH Annotated Bother COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000082157677 KH Annotated Bother COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000082157679 KH Annotated Bother CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO[C@@H]4CCCCO4)n3)c2)CC1 ZINC000082157734 KH Annotated Clean CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO[C@H]4CCCCO4)n3)c2)CC1 ZINC000082157737 KH Annotated Clean CS(=O)(=O)Nc1ccc(S(=O)(=O)/N=C(\O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 ZINC000082157763 KH Annotated Mild CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 ZINC000082157897 KH Annotated Anodyne COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3Br)C[C@]21C ZINC000082158011 KH Annotated Anodyne N#Cc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 ZINC000082158027 KH Annotated Mild COC(=O)c1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 ZINC000082158029 KH Annotated Anodyne COC(=O)c1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1 ZINC000082158030 KH Annotated Anodyne COc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 ZINC000082158094 KH Annotated Anodyne CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)NCC[C@@H](O)CO)c2C1 ZINC000082158270 KH Annotated Anodyne Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3F)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1 ZINC000082158377 KH Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(C#N)cc3)n2)cc1OC ZINC000082159446 KH Annotated Mild CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](OC(=O)/C=C/c4ccccc4)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000082162188 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CN4CCN(CCO)CC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000082164595 KH Annotated Mild CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=S)Nc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 ZINC000082164855 KH Annotated Anodyne CS(=O)(=O)Nc1cccc(S(=O)(=O)/N=C(\O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1 ZINC000082164935 KH Annotated Mild CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082164995 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082164998 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165001 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165003 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 ZINC000082165141 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165190 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165194 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165197 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165199 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165271 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165274 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082165276 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082165278 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165309 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165312 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165314 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165323 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165325 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165327 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165337 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165339 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165341 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165343 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165373 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165375 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165377 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165379 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165444 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165446 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165448 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165450 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165509 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165511 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082165513 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082165515 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165591 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165593 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165595 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165597 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165645 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165647 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000082165650 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000082165652 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082165693 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082165695 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082165696 KH Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082165698 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165801 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165803 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165805 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165807 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000082165842 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000082165844 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000082165846 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000082165847 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082165881 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082165882 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082165883 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082165885 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165979 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165981 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082165984 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082165986 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082166032 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082166034 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082166036 KH Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082166039 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166187 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166189 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166193 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166194 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166445 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082166449 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082166451 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082166457 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166534 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166536 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166538 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166541 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082166544 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082166549 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082166552 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082166556 KH Annotated Anodyne Cc1ccc2c(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 ZINC000082166695 KH Annotated Anodyne Cc1ccc2c(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 ZINC000082166697 KH Annotated Anodyne Cc1ccc2c(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 ZINC000082166702 KH Annotated Anodyne Cc1ccc2c(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 ZINC000082166706 KH Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C ZINC000082166928 KH Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C ZINC000082166930 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C ZINC000082166933 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C ZINC000082166936 KH Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C ZINC000082166939 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C ZINC000082166942 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C ZINC000082166944 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C ZINC000082166947 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O ZINC000082166986 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O ZINC000082166993 KH Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082167013 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082167016 KH Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C ZINC000082167034 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C ZINC000082167036 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C ZINC000082167039 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C ZINC000082167041 KH Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000082167056 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000082167061 KH Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O ZINC000082167065 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O ZINC000082167067 KH Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000082167091 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000082167094 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000082167100 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000082167104 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C ZINC000082167119 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C ZINC000082167121 KH Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C ZINC000082167123 KH Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C ZINC000082167126 KH Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C ZINC000082167155 KH Annotated Mild C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C ZINC000082167159 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C ZINC000082167162 KH Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C ZINC000082167166 KH Annotated Mild O=C(CSSCC(=O)OCCS(=O)(=O)Nc1ccc(Br)cc1)OCCS(=O)(=O)Nc1ccc(Br)cc1 ZINC000082170597 KH Annotated Reactive CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000082170718 KH Annotated Mild COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082172218 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000082172220 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082172222 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082172225 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000082172227 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000082172231 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082172264 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082172267 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082172268 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 ZINC000082172270 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082172291 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082172293 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082172295 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082172298 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000082172323 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000082172325 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172409 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082172410 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172413 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082172414 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173177 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173182 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173189 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 ZINC000082173194 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082173304 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082173306 KH Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082173308 KH Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082173312 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000082174914 KH Annotated Reactive O=c1c(Cc2c(O)ccc3ccccc23)nnc2sc(-c3nn4c(=O)c(Cc5c(O)ccc6ccccc56)nnc4s3)nn12 ZINC000082175118 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082177704 KH Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082177706 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccc(OC)c(OC)c1)C(=O)NC)CC(C)(C)O2 ZINC000082177951 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccc(OC)c(OC)c1)C(=O)NC)CC(C)(C)O2 ZINC000082177952 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(=O)NC)CC(C)(C)O2 ZINC000082177954 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(=O)NC)CC(C)(C)O2 ZINC000082177956 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082177958 KH Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082177960 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccc(OC)c(OC)c1)C(=S)NC)CC(C)(C)O2 ZINC000082177977 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccc(OC)c(OC)c1)C(=S)NC)CC(C)(C)O2 ZINC000082177979 KH Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(=S)NC)CC(C)(C)O2 ZINC000082177981 KH Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(=S)NC)CC(C)(C)O2 ZINC000082177983 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082180659 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082180661 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000082180663 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000082180664 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082180698 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082180701 KH Annotated Anodyne CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180935 KH Annotated Anodyne CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180936 KH Annotated Anodyne CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180938 KH Annotated Anodyne CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180940 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181104 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181105 KH Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181106 KH Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181109 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082181137 KH Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082181139 KH Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082181140 KH Annotated Anodyne CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181160 KH Annotated Anodyne CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181161 KH Annotated Anodyne CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181164 KH Annotated Anodyne CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082181166 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181227 KH Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181228 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181248 KH Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181250 KH Annotated Anodyne NC(N)=NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3c(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)cccc23)cc1 ZINC000082181728 KH Annotated Mild COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082182000 KH Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082182001 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082182004 KH Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000082182005 KH Annotated Anodyne COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082182014 KH Annotated Anodyne COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 ZINC000082182015 KH Annotated Anodyne COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000082182016 KH Annotated Anodyne COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 ZINC000082182017 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000082182018 KH Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000082182019 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000082182028 KH Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000082182029 KH Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)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 ZINC000082182057 KH Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)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 ZINC000082182058 KH Annotated Anodyne CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O ZINC000082182101 KH Annotated Bother Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCCN(CCO)CCO)cccc34)cc2)n1 ZINC000082182167 KH Annotated Clean CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000082182359 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCCCN(C)c3ccccc3)ccc1O2 ZINC000082182361 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000082182463 KH Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NC3CCCCC3)ccc1O2 ZINC000082182466 KH Annotated Anodyne CN(C)/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccc([C@@H](O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000082185222 KH Annotated Mild CN(C)/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc([C@H](O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000082185224 KH Annotated Mild COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4cnc5ccccc5n4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082185568 KH Annotated Mild COC(=O)C1=C(OC(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082190232 KH Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082190235 KH Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCc1cccc(F)c1)C(N)=O ZINC000082191009 KH Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1)C(N)=O ZINC000082191067 KH Annotated Anodyne C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2CCCO)C(N)=O ZINC000082191184 KH Annotated Anodyne NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1Cl ZINC000082191284 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000082193484 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000082193487 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000082193490 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000082193493 KH 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 ZINC000082193779 KH 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 ZINC000082193782 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082194182 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082194184 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082194187 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082194190 KH Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1 ZINC000082194387 KH Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1 ZINC000082194389 KH Annotated Anodyne COc1cc(C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]23)cc(OC)c1OC ZINC000082195329 KH Annotated Anodyne NC(N)=NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc(Cl)c23)cc1 ZINC000082195435 KH Annotated Mild O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3)NCc1ccccc1 ZINC000082196382 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3)NCc1ccco1 ZINC000082196416 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3 ZINC000082196429 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3 ZINC000082196430 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3)NC[C@@H]1CCCO1 ZINC000082196460 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3)NC[C@H]1CCCO1 ZINC000082196461 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082196634 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082196635 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082196636 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082196637 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196846 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196847 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196848 KH Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196849 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196963 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196966 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196967 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000082196968 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000082196993 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000082196994 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000082196995 KH Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000082196996 KH Annotated Anodyne C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082197005 KH Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082197006 KH Annotated Anodyne C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082197007 KH Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082197008 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197331 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197332 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197333 KH Annotated Anodyne O=C(NCc1ccccc1Br)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 ZINC000082197334 KH Annotated Anodyne O=C(NCCO)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197430 KH Annotated Anodyne O=C(NCCO)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197431 KH Annotated Anodyne O=C(NCCO)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197432 KH Annotated Anodyne O=C(NCCO)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082197433 KH Annotated Anodyne O=C(NCCO)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082197482 KH Annotated Anodyne O=C(NCCO)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082197483 KH Annotated Anodyne O=C(NCCO)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082197484 KH Annotated Anodyne O=C(NCCO)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082197485 KH Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCC#N)cc1OC ZINC000082197557 KH Annotated Mild COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCC#N)cc1OC ZINC000082197558 KH Annotated Mild COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCC#N)cc1OC ZINC000082197559 KH Annotated Mild COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCC#N)cc1OC ZINC000082197560 KH Annotated Mild COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c1OC ZINC000082197625 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c1OC ZINC000082197626 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c1OC ZINC000082197627 KH Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c1OC ZINC000082197628 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198092 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198093 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198094 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082198095 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198308 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198309 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198310 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198311 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198312 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198313 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198314 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198315 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198324 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198325 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198326 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082198327 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198608 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198609 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198610 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198611 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198628 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198629 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198630 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 ZINC000082198631 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198636 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198637 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198638 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 ZINC000082198639 KH Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082198976 KH Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082198977 KH Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082198978 KH Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082198979 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199230 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199231 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199232 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199233 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cccnc2SC)C1 ZINC000082199524 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cccnc2SC)C1 ZINC000082199525 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cccnc2SC)C1 ZINC000082199526 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cccnc2SC)C1 ZINC000082199527 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082199548 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082199549 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082199550 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082199551 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200198 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200200 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200204 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082200207 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082200453 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082200455 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082200457 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082200459 KH Annotated Anodyne Cc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082200989 KH Annotated Anodyne Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4CC(=O)NCc3ccccc3)C2)c1 ZINC000082200990 KH Annotated Anodyne Cc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082201042 KH Annotated Anodyne Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)c1 ZINC000082201044 KH Annotated Anodyne Cc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NCc3ccco3)C2)cc1 ZINC000082201045 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C)CC3 ZINC000082201050 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C)CC3 ZINC000082201053 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C)c1)CC3 ZINC000082201054 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C)c1)CC3 ZINC000082201057 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3 ZINC000082201059 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3 ZINC000082201060 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C)cc1)CC3 ZINC000082201062 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C)cc1)CC3 ZINC000082201064 KH Annotated Anodyne CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 ZINC000082201121 KH Annotated Anodyne CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 ZINC000082201122 KH Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3)NCc1ccccc1 ZINC000082201150 KH Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 ZINC000082201187 KH Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 ZINC000082201189 KH Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 ZINC000082201191 KH Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 ZINC000082201193 KH Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@@H](CC)c1ccccc1)CC3 ZINC000082201195 KH Annotated Anodyne CC[C@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1)c1ccccc1 ZINC000082201199 KH Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@H](CC)c1ccccc1)CC3 ZINC000082201202 KH Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@H](CC)c1ccccc1)CC3 ZINC000082201204 KH Annotated Anodyne CC(C)(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201322 KH Annotated Anodyne CC(C)(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082201393 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1F)CC3 ZINC000082201401 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1F)CC3 ZINC000082201404 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1c(F)cccc1F)CC3 ZINC000082201410 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1c(F)cccc1F)CC3 ZINC000082201412 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3 ZINC000082201413 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3 ZINC000082201414 KH Annotated Anodyne CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201485 KH Annotated Anodyne CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201489 KH Annotated Anodyne CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201492 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cc(F)cc(F)c1)CC3 ZINC000082201562 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cc(F)cc(F)c1)CC3 ZINC000082201564 KH Annotated Anodyne CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1 ZINC000082201579 KH Annotated Anodyne CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1 ZINC000082201581 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1F)CC3 ZINC000082201583 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1F)CC3 ZINC000082201585 KH Annotated Anodyne COc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)C[C@H](Cc2ccccc2)N3)cc1 ZINC000082204923 KH Annotated Anodyne COc1cccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)C[C@H](Cc2ccccc2)N3)c1 ZINC000082204933 KH Annotated Anodyne CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](CC2CCCCC2)N3)cc1 ZINC000082204935 KH Annotated Anodyne O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](Cc2ccccc2)N3)c1 ZINC000082205288 KH Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 ZINC000082205293 KH Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205390 KH Annotated Anodyne O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 ZINC000082205500 KH Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205620 KH Annotated Anodyne CC(C)[C@@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 ZINC000082206860 KH Annotated Anodyne CC(C)[C@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 ZINC000082206862 KH Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](CC2CCCCC2)N3)cc1 ZINC000082207086 KH Annotated Anodyne CC[C@@H]1Cn2c(c(NCc3ccc(C(=O)OC)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 ZINC000082207973 KH Annotated Anodyne CC[C@H]1Cn2c(c(NCc3ccc(C(=O)OC)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 ZINC000082207976 KH Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082207995 KH Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082207998 KH Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082208001 KH Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082208005 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 ZINC000082208158 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 ZINC000082208161 KH Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 ZINC000082208166 KH Annotated Anodyne CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](c2ccccc2)CN3)cc1 ZINC000082208583 KH Annotated Anodyne CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](c2ccccc2)CN3)cc1 ZINC000082208586 KH Annotated Anodyne O=c1c(NCc2cccc(OC(F)(F)F)c2)c2n(c(=O)n1Cc1ccncc1)[C@H](c1ccccc1)CN2 ZINC000082209800 KH Annotated Anodyne O=c1c(NCc2cccc(OC(F)(F)F)c2)c2n(c(=O)n1Cc1ccncc1)[C@@H](c1ccccc1)CN2 ZINC000082209803 KH Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](c2ccccc2)CN3)cc1 ZINC000082209855 KH Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 ZINC000082209858 KH Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210640 KH Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210645 KH Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082211011 KH Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082211015 KH Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082211019 KH Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082211022 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082211144 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082211147 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082211150 KH Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082211578 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082211581 KH Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cccnc2Oc2ccccc2)C1 ZINC000082211586 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000082211813 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000082211818 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000082211823 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1 ZINC000082211826 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082213145 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082213146 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082213147 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC ZINC000082213148 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082213167 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082213168 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082213169 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082213170 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000082213175 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000082213176 KH Annotated Anodyne CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000082213177 KH Annotated Anodyne CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000082213178 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1N)OCC ZINC000082213185 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1N)OCC ZINC000082213186 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1N)OCC ZINC000082213187 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1N)OCC ZINC000082213188 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000082213193 KH Annotated Clean CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000082213194 KH Annotated Clean CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000082213195 KH Annotated Clean CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000082213196 KH Annotated Clean COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082213344 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000082213345 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082213346 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO ZINC000082213395 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO ZINC000082213396 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO ZINC000082213397 KH Annotated Anodyne Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO ZINC000082213398 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)cc1OC ZINC000082213576 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)cc1OC ZINC000082213577 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)cc1OC ZINC000082213578 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)cc1OC ZINC000082213579 KH Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)cc1OC ZINC000082213588 KH Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)cc1OC ZINC000082213589 KH Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)cc1OC ZINC000082213590 KH Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)cc1OC ZINC000082213591 KH Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCC#N)OCC ZINC000082213612 KH Annotated Mild CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCC#N)OCC ZINC000082213613 KH Annotated Mild COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082213761 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082213762 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082213763 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082213764 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213896 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213897 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213898 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)CC(C)C ZINC000082213899 KH Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082214127 KH Annotated Anodyne CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082214128 KH Annotated Anodyne CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082214129 KH Annotated Anodyne CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000082214130 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082214143 KH Annotated Mild COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082214144 KH Annotated Mild COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082214145 KH Annotated Mild COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082214146 KH Annotated Mild COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214380 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214381 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214382 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 ZINC000082214383 KH Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082214427 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082214428 KH Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000082214429 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082214485 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082214486 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082214487 KH Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000082214488 KH Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 ZINC000082214502 KH Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 ZINC000082214503 KH Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 ZINC000082214504 KH Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 ZINC000082214505 KH Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082216650 KH Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082216652 KH Annotated Anodyne COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC ZINC000082216690 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082218804 KH Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082218806 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082218809 KH Annotated Anodyne C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 ZINC000082218812 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082218876 KH Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082218878 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082218883 KH Annotated Anodyne C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 ZINC000082218886 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082218993 KH Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082218995 KH Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082218999 KH Annotated Anodyne C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000082219003 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000082220577 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000082220578 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000082220580 KH Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000082220582 KH Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3)NCc1ccco1 ZINC000082222895 KH Annotated Anodyne CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082222909 KH Annotated Anodyne CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082222913 KH Annotated Anodyne CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082222914 KH Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCc1ccccc1)CC3 ZINC000082222918 KH Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCc1ccccc1)CC3 ZINC000082222919 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000082231344 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC[C@@H](O)C3)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000082231345 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N(CCO)Cc3ccccc3)ccc2[nH]c1=O)OCc1ccccc1 ZINC000082231350 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC[C@@H]3CO)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000082231455 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC[C@H]3CO)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000082231456 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCCC[C@@H]3CCO)ccc2[nH]c1=O)OCc1ccccc1Cl ZINC000082231576 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCCC[C@H]3CCO)ccc2[nH]c1=O)OCc1ccccc1Cl ZINC000082231577 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCOCC3)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000082231581 KH Annotated Anodyne O=C(NCCCCc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl ZINC000082231582 KH Annotated Anodyne O=C(NCCCc1nc2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2[nH]c1=O)OCc1ccccc1 ZINC000082231611 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000082235196 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000082235197 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000082235198 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C ZINC000082235199 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235291 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235292 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235293 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235294 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235319 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235320 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235321 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235322 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235396 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235397 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235398 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235399 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235461 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235462 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235463 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235464 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235483 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235484 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235485 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235486 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082235819 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082235820 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082235821 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082235822 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000082235835 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000082235836 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000082235837 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235862 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235863 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235864 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235865 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000082235942 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000082235943 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000082235944 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000082235945 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236017 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236018 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236019 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236020 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236074 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236075 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236076 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236077 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236101 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236102 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236103 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236104 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236105 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236106 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236107 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236108 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082236147 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082236148 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082236149 KH Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082236150 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000082236204 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000082236205 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000082236206 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C ZINC000082236207 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236258 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236259 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236260 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236261 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082236273 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082236274 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082236275 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082236276 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236352 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236353 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236354 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236355 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236356 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236357 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236358 KH Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236359 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236364 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236365 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236366 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236367 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C)CC(C)(C)C ZINC000082236368 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C)CC(C)(C)C ZINC000082236369 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C)CC(C)(C)C ZINC000082236370 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C)CC(C)(C)C ZINC000082236371 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236427 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236428 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082236429 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082236430 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236444 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236445 KH Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236446 KH Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236447 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236448 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236449 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236450 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236451 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236452 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236453 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236454 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC ZINC000082236455 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236456 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000082236457 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236458 KH Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)CC(C)(C)C ZINC000082236463 KH Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)CC(C)(C)C ZINC000082236464 KH Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)CC(C)(C)C ZINC000082236465 KH Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)CC(C)(C)C ZINC000082236466 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236503 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236504 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236521 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236522 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082236523 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082236524 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236593 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236594 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082236595 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082236596 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236638 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236639 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236640 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236641 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236666 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236667 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236668 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236669 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236682 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236683 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236684 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236719 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236720 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236721 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236722 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236723 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236724 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236725 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236726 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236771 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236772 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000082236773 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000082236774 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236814 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236815 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236816 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236817 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236882 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236883 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236884 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236885 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236936 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236937 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236938 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236939 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236964 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236965 KH Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236966 KH Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236967 KH Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236980 KH Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236981 KH Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236982 KH Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236983 KH Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237020 KH Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237021 KH Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237022 KH Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237023 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082237033 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082237034 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082237035 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082237036 KH Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082237183 KH Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082237184 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237214 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237215 KH Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000082237216 KH Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000082237217 KH Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](c3ccc4c(c3O)C(=O)c3c(cc(O)c5c(=O)cc([C@@]6(C)O[C@H]6C)oc35)C4=O)C[C@@]2(C)N(C)C)O[C@H](C)[C@@H]1O ZINC000083920948 KH Annotated Clean in-vitro CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](c3ccc4c(c3O)C(=O)c3c(cc(O)c5c(=O)cc([C@@]6(C)O[C@H]6C)oc35)C4=O)C[C@@]2(C)N(C)C)O[C@@H](C)[C@@H]1O ZINC000083920950 KH Annotated Clean in-vitro CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](c3ccc4c(c3O)C(=O)c3c(cc(O)c5c(=O)cc([C@@]6(C)O[C@H]6C)oc35)C4=O)C[C@@]2(C)N(C)C)O[C@H](C)[C@H]1O ZINC000083920952 KH Annotated Clean in-vitro CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](c3ccc4c(c3O)C(=O)c3c(cc(O)c5c(=O)cc([C@@]6(C)O[C@H]6C)oc35)C4=O)C[C@@]2(C)N(C)C)O[C@@H](C)[C@H]1O ZINC000083920955 KH Annotated Clean in-vitro C=C/C(=C/C(=O)C[C@@H](C)C[C@H](C)CC[C@H](O)[C@@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](C)OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)CC ZINC000083921138 KH Annotated Reactive in-vitro C=C/C(=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](C)OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)CC ZINC000083921139 KH Annotated Reactive in-vitro COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5[C@@H](OC)c1cc2c(c(O)c1-4)C(=O)N(C)[C@H](OC)[C@@H]2O ZINC000083921196 KH Annotated Bother in-vitro COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@H]5[C@@H](OC)c1cc2c(c(O)c1-4)C(=O)N(C)[C@H](OC)[C@@H]2O ZINC000083921198 KH Annotated Bother in-vitro CO[C@@H]([C@H](C)[C@@H]1O[C@@]2(C[C@H](O)[C@@H]1C)C[C@@](C)([C@H]1CC[C@@](C)([C@@H]3O[C@H]([C@H]4O[C@@](O)(CO)[C@@H](C)C[C@H]4C)C[C@@H]3C)O1)CO2)[C@@H](C)C(=O)O ZINC000083921206 KH Annotated Anodyne in-vitro CO[C@@H]([C@H](C)[C@@H]1O[C@@]2(C[C@H](O)[C@@H]1C)C[C@@](C)([C@H]1CC[C@@](C)([C@@H]3O[C@H]([C@H]4O[C@@](O)(CO)[C@@H](C)C[C@@H]4C)C[C@@H]3C)O1)CO2)[C@@H](C)C(=O)O ZINC000083921208 KH Annotated Anodyne in-vitro CO[C@@H]([C@H](C)[C@@H]1O[C@@]2(C[C@H](O)[C@@H]1C)C[C@@](C)([C@H]1CC[C@@](C)([C@@H]3O[C@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@H]4C)C[C@@H]3C)O1)CO2)[C@@H](C)C(=O)O ZINC000083921210 KH Annotated Anodyne in-vitro CO[C@@H]([C@H](C)[C@@H]1O[C@@]2(C[C@H](O)[C@@H]1C)C[C@@](C)([C@H]1CC[C@@](C)([C@@H]3O[C@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)O1)CO2)[C@@H](C)C(=O)O ZINC000083921212 KH Annotated Anodyne in-vitro Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@@H]2C[C@H](O[C@@H]4CC[C@H](O)[C@H](C)O4)[C@H](O)[C@H](C)O2)c(O)c1C3=O ZINC000083922493 KH Annotated Clean in-vitro Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@H]2C[C@H](O[C@@H]4CC[C@H](O)[C@H](C)O4)[C@H](O)[C@H](C)O2)c(O)c1C3=O ZINC000083922495 KH Annotated Clean in-vitro Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@@H]2C[C@@H](O[C@@H]4CC[C@H](O)[C@H](C)O4)[C@H](O)[C@H](C)O2)c(O)c1C3=O ZINC000083922496 KH Annotated Clean in-vitro Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@H]2C[C@@H](O[C@@H]4CC[C@H](O)[C@H](C)O4)[C@H](O)[C@H](C)O2)c(O)c1C3=O ZINC000083922498 KH Annotated Clean 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)CC(C)C)C1)OP(=O)(O)O ZINC000083922873 KH 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)CC(C)C)C1)OP(=O)(O)O ZINC000083922876 KH 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)CC(C)C)C1)OP(=O)(O)O ZINC000083922878 KH 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)CC(C)C)C1)OP(=O)(O)O ZINC000083922880 KH Annotated Anodyne in-vitro Cc1cc2c(c3oc([C@@]4(C)O[C@H]4C)cc(=O)c13)C(=O)c1c(O)cc([C@@H]3C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O3)c([C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)c1C2=O ZINC000083923186 KH Annotated Clean in-vitro Cc1cc2c(c3oc([C@]4(C)O[C@H]4C)cc(=O)c13)C(=O)c1c(O)cc([C@@H]3C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O3)c([C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)c1C2=O ZINC000083923188 KH Annotated Clean in-vitro Cc1cc2c(c3oc([C@@]4(C)O[C@@H]4C)cc(=O)c13)C(=O)c1c(O)cc([C@@H]3C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O3)c([C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)c1C2=O ZINC000083923189 KH Annotated Clean in-vitro Cc1cc2c(c3oc([C@]4(C)O[C@@H]4C)cc(=O)c13)C(=O)c1c(O)cc([C@@H]3C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O3)c([C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)c1C2=O ZINC000083923191 KH Annotated Clean in-vitro CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@H]([C@@H](C)/C=C/[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC ZINC000083923867 KH Annotated Anodyne 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)C[C@@H]12)[C@@H](OCC)O[C@H]3OC(C)=O ZINC000084153888 KH 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](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084153900 KH Annotated Anodyne in-vitro biogenic C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]23C(=C[C@H](OC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084153908 KH Annotated Anodyne in-vitro biogenic C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](OC(C)=O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084153909 KH 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(=CC(=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084153912 KH Annotated Mild 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](OC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000084154282 KH Annotated Anodyne in-vitro biogenic C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OCC(C)C ZINC000084403334 KH Annotated Mild O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000084409967 KH Annotated Anodyne CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br ZINC000084586868 KH Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/n5ccnc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084586906 KH Annotated Anodyne O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)CC1 ZINC000084587626 KH Annotated Anodyne CC(=O)N1CCC(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)CC1 ZINC000084587824 KH Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084588021 KH Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](OC(C)=O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000084594684 KH Annotated Mild CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(/C(O)=N/S(C)(=O)=O)CC1 ZINC000084596623 KH Annotated Mild NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(-n5cncn5)cc4)ccc3n2)cc1 ZINC000084596749 KH Annotated Anodyne CNC[C@H](C[C@@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1 ZINC000084596936 KH Annotated Anodyne CC(=O)[C@]1(OC(=O)CCC(=O)O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084597105 KH Annotated Anodyne COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@H](OC)[C@]41C[C@H](C)O[C@@]2(C(C)=O)O1 ZINC000084602514 KH Annotated Mild COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@@]41C[C@H](C)O[C@]2(C(C)=O)O1 ZINC000084602516 KH Annotated Mild COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N[C@@H](C(=O)O)C(F)(F)F)c2)c(OC)c1 ZINC000084615079 KH Annotated Anodyne COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N[C@H](C(=O)O)C(F)(F)F)c2)c(OC)c1 ZINC000084615081 KH Annotated Anodyne COC(=O)[C@H](Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC)C(F)(F)F ZINC000084615417 KH Annotated Anodyne COC(=O)[C@@H](Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC)C(F)(F)F ZINC000084615418 KH Annotated Anodyne COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@]1(OC)O[C@@H](C)C[C@@]41[C@H]2C(C)=O ZINC000084615687 KH Annotated Mild COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 ZINC000084616663 KH Annotated Anodyne C[N+]1(CC(=O)Nc2cccc(NC(=O)c3cccc(C(=O)Nc4cccc(NC(=O)C[N+]5(C)CCCCC5)n4)n3)n2)CCCCC1 ZINC000084617116 KH Annotated Mild COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@@]41C[C@H](C)O[C@@]21C(C)=O ZINC000084617401 KH Annotated Mild CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NCC ZINC000084617774 KH Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)c5ccnn5C)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084617775 KH Annotated Anodyne COc1cc(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)on1 ZINC000084617777 KH Annotated Anodyne Cc1noc(-c2cc(NCCN3CCCC3)c(C)c(N3CCN(c4ncnc5[nH]nc(Br)c45)CC3)c2)n1 ZINC000084617957 KH Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1 ZINC000084618432 KH Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)c5cnccn5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084618612 KH Annotated Anodyne COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H](C)O)c1 ZINC000084618887 KH Annotated Anodyne COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H](C)O)c1 ZINC000084618889 KH Annotated Anodyne CCOCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](O)(C(C)=O)CC[C@]32O)C1 ZINC000084620059 KH Annotated Anodyne CC(C)Cc1ccc([C@@H](C)C(=O)N2CCN(/[N+]([O-])=N\Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1 ZINC000084620870 KH Annotated Clean C=C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@H]1O ZINC000084632415 KH Annotated Mild CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)O)CC1 ZINC000084634154 KH Annotated Anodyne CC(=O)N1CCC[C@H]1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](O)(C(C)=O)CC[C@]32O)C1 ZINC000084635412 KH Annotated Anodyne C[C@H](NS(=O)(=O)N1CCN(/C(C=N)=C(\OCC2(C)CC2)C(=O)Nc2cccc(Cl)c2)CC1)c1cccc(N)c1 ZINC000084651910 KH Annotated Anodyne C[C@@H](NS(=O)(=O)N1CCN(/C(C=N)=C(\OCC2(C)CC2)C(=O)Nc2cccc(Cl)c2)CC1)c1cccc(N)c1 ZINC000084651911 KH Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1c(OS(=O)(=O)C(F)(F)F)c(OC)cc3cc[n+](S(=O)(=O)C(F)(F)F)c(c13)[CH-]C2 ZINC000084651952 KH Annotated Unstable COc1ccc2cc(C(=O)NCCOCCOCCOC(=O)/C(C#N)=C/c3ccc(N4CCCCC4)s3)c(=O)oc2c1 ZINC000084652181 KH Annotated Reactive CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC=C3[C@@]2(C)C[C@@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC(=O)[C@@]32C)C[C@H]1O ZINC000084652355 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@H](O)C[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@@H](C(C)(C)O)[C@H](O)C3)[C@]12C ZINC000084652356 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@H](O)C[C@]3(C)C(=CC[C@H]3[C@H]3COC(C)(C)[C@@H](O)[C@H](O)C3)[C@]12C ZINC000084652357 KH Annotated Anodyne CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1 ZINC000084652521 KH Annotated Anodyne O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@H](c1ccc(O)cc1)CC4 ZINC000084652546 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN([C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)cc1 ZINC000084652619 KH Annotated Anodyne CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN([C@@H]3c4ccccc4NC(=O)c4ccccc43)CC2)cc1 ZINC000084652620 KH Annotated Anodyne COCCOC[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 ZINC000084652855 KH Annotated Anodyne Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084653150 KH Annotated Anodyne CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)N=C(C)N(C(C)C)C3=O)CC1 ZINC000084653459 KH Annotated Anodyne CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)N=C(C)N(C(C)C)C3=O)CC1 ZINC000084653460 KH Annotated Anodyne CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 ZINC000084653633 KH Annotated Mild CC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1 ZINC000084653660 KH Annotated Mild COC1=C[C@@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O ZINC000084653739 KH Annotated Mild O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[nH]cc2S(=O)(=O)c2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1 ZINC000084654006 KH Annotated Anodyne COc1c(O)cc2oc(-c3cc(CC=C(C)C)c(O)c(C[C@H](O)C(C)(C)O)c3)c(OC)c(=O)c2c1O ZINC000084654013 KH Annotated Anodyne C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]32)[C@@H]1OC(C)=O ZINC000084654240 KH Annotated Anodyne CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12 ZINC000084654286 KH Annotated Anodyne CSc1ccccc1Nc1nc(N2CCC(N3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12 ZINC000084654288 KH Annotated Anodyne CSc1ccccc1Nc1nc(N2CCC(N3CCN(C)CC3)CC2)nc2c(NCC3CC3)ncnc12 ZINC000084654292 KH Annotated Anodyne CNc1nc2nc(-c3ccc(C(F)(F)P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1 ZINC000084655002 KH Annotated Anodyne COc1c2c3c4c(c(NCCS(=O)(=O)O)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)CC(C)=C2C(C)=O ZINC000084668423 KH Annotated Mild CCN1C(=O)[C@@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C(C)C ZINC000084668640 KH Annotated Anodyne CCN1C(=O)[C@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C(C)C ZINC000084668641 KH Annotated Anodyne CCC1=N[C@@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)N1CC ZINC000084669001 KH Annotated Anodyne CCC1=N[C@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)N1CC ZINC000084669002 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@@H]3CC[C@H]4N(C(=O)OC(C)(C)C)O3)c(F)c2)C(=O)O1 ZINC000084669174 KH Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@@H]3CC[C@H]4ON3C(=O)OC(C)(C)C)c(F)c2)C(=O)O1 ZINC000084669175 KH Annotated Anodyne CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1 ZINC000084669503 KH Annotated Anodyne Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084670083 KH Annotated Anodyne NCCCCNCCCCNCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCNCCCCNCCCCN)C4=O)cc2C1=O ZINC000084670509 KH Annotated Anodyne CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(Cl)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1 ZINC000084671668 KH Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccc(F)cc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084671836 KH Annotated Mild CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1 ZINC000084672208 KH Annotated Anodyne O=C(O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21 ZINC000084672330 KH Annotated Bother COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccccc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084687404 KH Annotated Mild O=c1c(O[C@@H]2CCc3cccnc32)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687451 KH Annotated Anodyne O=c1c(O[C@H]2CCc3cccnc32)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687452 KH Annotated Anodyne O=c1c(OCCc2ccccn2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687453 KH Annotated Anodyne N#Cc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)n2)cn1 ZINC000084687576 KH Annotated Mild CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1 ZINC000084687868 KH Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccc(OC)cc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084688040 KH Annotated Mild COc1cc(CN2CCN(CC(=O)Nc3ccc4c(c3)CCc3n[nH]c(=O)n3-4)CC2)ccc1Cc1ccc(Cl)cc1 ZINC000084688403 KH Annotated Anodyne CN(C)c1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)cc1 ZINC000084688452 KH Annotated Anodyne CNc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)cc1 ZINC000084689343 KH Annotated Anodyne CCc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N ZINC000084690088 KH Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccccc6C)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690165 KH Annotated Mild O=c1c(OCC2(CF)CC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084690223 KH Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C)c6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690453 KH Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccc(C)cc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084690454 KH Annotated Mild Cc1sc(N)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084690660 KH Annotated Anodyne Cc1nc(N)sc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084690661 KH Annotated Anodyne O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)NC(c1cccnc1)=NC2=O ZINC000084690952 KH Annotated Anodyne COc1cccc([C@H]2O[C@H](CCC(=O)N3CCN(CC(=O)O)C(=O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC ZINC000084691021 KH Annotated Anodyne COc1c(Br)c(CO)c(-c2c3c(c(OC)c(Br)c2C(=O)O)OCO3)c2c1OCO2 ZINC000084703940 KH Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccccc6F)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084704087 KH Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(F)c6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084704090 KH Annotated Mild CCCCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCC)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1 ZINC000084704430 KH Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)cnn1-c1cc(F)cc(F)c1 ZINC000084704937 KH Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cnn1-c1cccc(Cl)c1 ZINC000084704941 KH Annotated Anodyne Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(=O)[nH]cn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1 ZINC000084706506 KH Annotated Anodyne Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1c(F)c(F)cc(C(N)=O)c1F ZINC000084706814 KH Annotated Mild C[C@H]1C[C@H](N)C[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000084707451 KH Annotated Clean CN1C(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12 ZINC000084707924 KH Annotated Anodyne CN1C(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12 ZINC000084707927 KH Annotated Anodyne Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1c(F)c(F)cc(S(C)(=O)=O)c1F ZINC000084708065 KH Annotated Mild CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)c(C#N)cc1F ZINC000084708073 KH Annotated Mild CC(C)Cc1ccc([C@@H](C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2c(O)on[n+]2-c2ccccc2)cc1 ZINC000084708537 KH Annotated Mild CC(C)Cc1ccc([C@H](C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2c(O)on[n+]2-c2ccccc2)cc1 ZINC000084708542 KH Annotated Mild O=S(=O)(/C=C/S(=O)(=O)c1ccc(Cl)cc1)Cc1nnc(CS(=O)(=O)Nc2ccc(Cl)cc2)s1 ZINC000084708593 KH Annotated Anodyne Cc1c(NC(=O)c2nc(O)c3c(n2)N(c2ccccc2)C(=O)N2CCC[C@H]32)c(=O)n(-c2ccccc2)n1C ZINC000084709420 KH Annotated Anodyne Cc1c(NC(=O)c2nc(O)c3c(n2)N(c2ccccc2)C(=O)N2CCC[C@@H]32)c(=O)n(-c2ccccc2)n1C ZINC000084709422 KH Annotated Anodyne C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)[C@@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C ZINC000084709717 KH Annotated Mild O=c1[nH]cccc1-c1c(/C(O)=N/S(=O)(=O)C2CC2)n(Cc2cc([N+](=O)[O-])ccc2F)c2ccccc12 ZINC000084710028 KH Annotated Mild Cc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N ZINC000084710510 KH Annotated Anodyne CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084712092 KH Annotated Mild CCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084712094 KH Annotated Mild CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084712097 KH Annotated Mild CCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084712099 KH Annotated Mild COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)/C(O)=N/S(=O)(=O)NCCN(C)CCNC1=O ZINC000084712463 KH Annotated Anodyne CCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1ccc(OC)cc1OC ZINC000084713379 KH Annotated Mild COc1ccc(CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCOCC3=O)cc2)c(OC)c1 ZINC000084722847 KH Annotated Anodyne Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)CSC(=S)N2CCCCC2)CC1 ZINC000084723120 KH Annotated Bother Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)ccc1F ZINC000084724260 KH Annotated Mild CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCOCC2=O)cc1 ZINC000084724688 KH Annotated Anodyne C[C@H](O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1 ZINC000084725441 KH Annotated Anodyne C[C@@H](O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1 ZINC000084725450 KH 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)OCCCCC/C=C/c1cccnc1O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000084725623 KH Annotated Mild Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)cc(C#N)c1F ZINC000084726511 KH Annotated Mild CC#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084726812 KH Annotated Mild Cc1cc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cnc1CO ZINC000084726873 KH Annotated Anodyne COc1ccc(-[n+]2noc(O)c2/C=N/n2c([C@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCOCC3)c2=S)cc1 ZINC000084726967 KH Annotated Mild COc1ccc(-[n+]2noc(O)c2/C=N/n2c([C@@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCOCC3)c2=S)cc1 ZINC000084726973 KH Annotated Mild COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084727206 KH Annotated Anodyne COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084727220 KH Annotated Anodyne COC(=O)c1ncn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(=O)OC ZINC000084727520 KH Annotated Anodyne COC(=O)c1ncn(C/C=C2/OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(=O)OC ZINC000084727525 KH 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)OCCCCC/C=C/c1ncccc1O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000084729299 KH Annotated Mild Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)N(C)C)n2Cc1cc([N+](=O)[O-])ccc1F ZINC000084729376 KH Annotated Mild Cc1ccc2c(c1)c(-c1ccc(C)[nH]c1=O)c(/C(O)=N/S(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F ZINC000084729383 KH Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO/C(O)=N/S(=O)(=O)c2ccc(C)cc2)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000084730281 KH Annotated Mild C=CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084730412 KH Annotated Mild CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21 ZINC000084730647 KH Annotated Mild Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084730712 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCCn3cnc4c(N)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084731002 KH Annotated Mild Cc1cc(C#N)oc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084731408 KH Annotated Mild O=C1CCC(=O)N1c1ccc(F)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1F ZINC000084731538 KH Annotated Clean COC(=O)c1c(I)c(OC)c2c(c1-c1c3c(c(OC)c(I)c1C(=O)OC)OCO3)OCO2 ZINC000084732280 KH Annotated Anodyne CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084732564 KH Annotated Mild CCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccco1 ZINC000084733774 KH Annotated Anodyne COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCCn4nc(C)cc4C)c3)nc2)cn1 ZINC000084739332 KH Annotated Anodyne CCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccccn1 ZINC000084739672 KH Annotated Anodyne Cn1cncc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084739985 KH Annotated Anodyne C#C[C@H](C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084740442 KH Annotated Mild C#C[C@@H](C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084740445 KH Annotated Mild CC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1 ZINC000084740462 KH Annotated Anodyne c1ccc2c(Cc3nnc(Sc4ccnc(N5CCN(c6ccncc6)CC5)n4)n3CCCN3CCOCC3)c[nH]c2c1 ZINC000084740756 KH Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(/C=C/Cn3cnc4c(N)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084740817 KH Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CCn3cccn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084741069 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)Cn2nncc2CCCn2cnc3c(N)ncnc32)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084741426 KH Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cccn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084741572 KH Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3ccnc3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084741917 KH Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CNCC(=O)OC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084742251 KH Annotated Mild Cn1cc(C#N)nc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084742323 KH Annotated Mild O=C(CN1CCCC1)Nc1cc(-n2cccn2)c2[nH]c3c(-n4cccn4)cc(NC(=O)CN4CCCC4)cc3c2c1 ZINC000084757348 KH Annotated Anodyne N=C/C(=C(/OC1CCCC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)NCc2ccccc2)CC1 ZINC000084758160 KH Annotated Anodyne CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)CC1 ZINC000084758161 KH Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(CC(=O)N(CC)C3=O)C2)CC1 ZINC000084758406 KH Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(CC(=O)N(CC)C3=O)C2)CC1 ZINC000084758407 KH Annotated Anodyne COc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1OC ZINC000084758729 KH Annotated Anodyne CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC ZINC000084759556 KH Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000084759578 KH Annotated Mild CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(Cc3[nH]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 ZINC000008551905 KH Annotated Anodyne in-man endogenous CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(Cc3[nH]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 ZINC000008551906 KH Annotated Anodyne in-man endogenous CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(Cc3[nH]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 ZINC000008551907 KH Annotated Anodyne in-man endogenous CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(Cc3[nH]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 ZINC000008551908 KH Annotated Anodyne in-man endogenous Cc1cc(S(=O)(=O)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c(S)cc1Cl ZINC000008576119 KH Annotated Mild CC(=O)OC[C@@H]1O[C@@H](CCO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008582339 KH Annotated Mild CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OCC[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)C2 ZINC000008582397 KH 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(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000008585581 KH Annotated Mild CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C ZINC000008591397 KH Annotated Anodyne CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=NC(=O)c1c(-c2ccccc2Cl)noc1C ZINC000008591407 KH Annotated Anodyne CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C ZINC000008591429 KH Annotated Anodyne COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)cc1OC ZINC000008593487 KH Annotated Anodyne COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1OC ZINC000008593494 KH Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCOC)OC(=O)N2C1=O ZINC000008679843 KH Annotated Mild CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000008679861 KH 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(=O)OC)C(=O)[C@H]12 ZINC000008679868 KH Annotated Mild CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000008679873 KH Annotated Mild CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(=O)N2C1=O ZINC000008679875 KH Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N=C(O)[C@H]12 ZINC000008679879 KH 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)C(=O)[C@H]12 ZINC000008679884 KH Annotated Mild COC(=O)C/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 ZINC000008679898 KH Annotated Mild COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000008682002 KH Annotated Anodyne CCCc1nn2c(O)c(C(c3cccc(Cl)c3)c3c(O)n4nc(CCC)sc4nc3=O)c(=O)nc2s1 ZINC000008686128 KH Annotated Anodyne CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)C1 ZINC000008693891 KH Annotated Anodyne COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1 ZINC000008801821 KH Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008801831 KH Annotated Mild CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008801838 KH Annotated Mild COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21 ZINC000008829569 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008829597 KH Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000085479857 KH Annotated Mild C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)C[C@H](O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000085487032 KH Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@H](O)[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@@]3(C)C[C@H](N)N[C@H](C3)C3(CCCCC3)c3cccc(c3)C2)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000085487782 KH Annotated Mild in-vitro biogenic C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CCCCC[C@@](O)(CC(=O)O)CN[C@@]4(C)C[C@H](N)N[C@H](Cc5cccc(c5)C[C@H]3C2)C4)CC[C@H]1O ZINC000085487869 KH Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](CC[C@H]2CCC[C@H]3CC#Cc4c(cccc4C[C@@H]4C[C@@](C)(C[C@H](N)N4)NC[C@](O)(CC(=O)O)CC3)C2)CC[C@H]1O ZINC000085487891 KH Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@@]3(C)C[C@@H](N)N[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085487896 KH Annotated Anodyne in-vitro biogenic C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@@H]3C#CC[C@H]4C[C@](C)(CC5(CCCC5)N4)NC[C@](O)(CC(=O)O)CC[C@@H](CO)C3)CCN21 ZINC000085488002 KH 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](C2)C[C@H](CO)CC[C@@](O)(CC(=O)O)CN4)N3)CC[C@H]1O ZINC000085488009 KH Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@H]2CCC[C@@H](CO)CC[C@@](O)(CC(=O)O)CN[C@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085488037 KH Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](CCCCCCC[C@@H]2CSSC[C@@H]3C[C@@](C)(CCN3)NC[C@](O)(CC(=O)O)C2)CC[C@H]1O ZINC000085488082 KH Annotated Reactive in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c4cc5c(c3O[C@@H](Cc3cccc(c3)Cc3ccc(O)cc3-4)[C@@H]21)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O5)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085488463 KH Annotated Anodyne in-vitro biogenic CCCC[C@H](O)[C@H](O)/C=C/C(Cc1cccc(O)c1)=C(/CCCC[C@H](CCC(=O)O)NCC)C[C@H](O)CO ZINC000085490793 KH Annotated Anodyne in-vitro biogenic C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000085491126 KH 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]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2OC(C)=O)C1(C)C ZINC000085492304 KH Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@@H](N)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 ZINC000085493098 KH Annotated Mild in-vitro biogenic C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000085504479 KH Annotated Anodyne 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](C[C@@]34CCCC[C@@H]3CNc3ccccc34)[C@@H]2C(=O)O)ccc1O ZINC000085505090 KH Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3[C@H]3[C@H](C4(c5ccccc5)CCCCC4)C=C[C@]32C(=O)O)ccc1O ZINC000085505096 KH Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c3c(c2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085505193 KH Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](C[C@]23CCCC[C@@H]2CCc2ccccc23)c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505201 KH Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4)CCCCC3)C=C[C@]21C(=O)O ZINC000085505213 KH Annotated Mild in-vitro biogenic CCNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)c2c1C=C(c1ccc(O)c(O)c1)CC2)C(=O)O ZINC000085506796 KH Annotated Clean in-vitro biogenic O=C(/C=C/c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)cc1CCCO)CC2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000085506843 KH Annotated Clean in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)C2(CCCC2)CCCCC12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507472 KH Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CC(Cc4ccncc4)=C(CCCO)[C@H]3C(=O)O2)C2(CCCC2)CCCCC12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507489 KH Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)C2(CCCC2)CCCCC12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507512 KH Annotated Anodyne in-vitro biogenic CCc1cc(O)cc([C@@H]2CC[C@@]3(OOc4cc5c(cc42)OC[C@@H]2c4cc6c(c(CC(C)C)c4O[C@H]52)OCO6)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]3OCCN)c1 ZINC000085508022 KH Annotated Reactive in-vitro biogenic CCc1cc(O)cc(Cc2cc3c(cc2OO[C@@H]2[C@@H](O)[C@H](OCCCO)[C@@H](COC(=O)CC(=O)O)O[C@H]2OCCN)[C@H]2Oc4c(cc5c(c4CC(C)C)OCO5)[C@H]2CO3)c1 ZINC000085508060 KH Annotated Reactive in-vitro biogenic CC[C@H](CCc1ccccc1)CCc1cc(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2O)cc2c1OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508325 KH Annotated Reactive in-vitro biogenic CNC[C@@]12O[C@@]3(C(=O)/C=C/c4ccc(O)c(O)c4)CC[C@@H]1[C@](OCC(=O)/C=C/c1ccc(OCCN)c(O)c1)(C(=O)O)C[C@@H](O)[C@H]2OC[C@H](CCc1ccccc1)C3 ZINC000085509484 KH 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/c4ccc(O)c(O)c4)O[C@@H]3C2)cc1O ZINC000085509503 KH 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/c3cc(O)c(O)cc3CO)O[C@@H]2C1 ZINC000085509522 KH Annotated Mild in-vitro biogenic CNC[C@@]12C[C@](OCC(=O)/C=C/c3ccc(O)c(O)c3)(C(=O)O)C[C@@H](O)[C@H]1OC[C@@H](CCc1ccccc1)C[C@@H](C(=O)/C=C/c1ccc(O)c(O)c1)O2 ZINC000085509543 KH 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)CCO)N1 ZINC000085509829 KH Annotated Mild in-vitro biogenic CNC[C@H](O)[C@H]1C[C@@H](/C(=C\C(=O)O)[C@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@H](N)CC[C@H](C=O)CCCO)Nc2[cH-]ccn2)N=C(N)N1 ZINC000085509843 KH 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(CC[C@@H]5CCC[C@H]6COC[C@](CCCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O ZINC000085510985 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085510987 KH Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CCC[C@H]6COC[C@](CCO)(CSSCO4)[C@H]56)[C@H](O)[C@H]3O)c2c1O ZINC000085511008 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCCO)CSSCO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511058 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511108 KH 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@](CCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O ZINC000085511116 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H]5CCC[C@H]6COC[C@@H](CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O ZINC000085511158 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCCO)CSSCO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511172 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCO)CSSCO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511180 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@H]6COC[C@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511232 KH Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CC5(CCCC5)C[C@H]5COC[C@@H](CCCO)[C@H]45)[C@H](O)[C@H]3O)c2c1O ZINC000085511283 KH 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](C)[C@H]5CCOC[C@H]5CSSCO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511335 KH Annotated Reactive in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CCC[C@@H]5COCC6(CCCC6)[C@@H]54)[C@H](O)[C@H]3O)c2c1O ZINC000085511385 KH Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CC5(CCCC5)C[C@H]5COCC[C@@H]45)[C@H](O)[C@H]3O)c2c1O ZINC000085511414 KH 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]5COC[C@@H](CCO)[C@@H]54)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511428 KH Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOC[C@@H]4CCCO)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511491 KH Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)C4CCOCC4)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511583 KH Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCCC[C@@H]5[C@@H](CCC(C)C)C[C@]4(O)[C@H](O)[C@H]3O)c2c1O ZINC000085511622 KH Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCCC[C@H]5CC[C@]4(O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511769 KH Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@@H](OC#CCC5CCC4(O)CC5)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511805 KH Annotated Mild in-vitro biogenic CCCCCC[C@H](C)CC[C@@]1(O)[C@@H](CO)O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@H]1O ZINC000085511841 KH Annotated Anodyne in-vitro biogenic CCC(=O)N(C)[C@@H](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 ZINC000085529898 KH Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[CH+][O+]=C3CCC3CCC(C4=NC=N[CH+]4)CC3)OC(=O)[C@H]3O[C@]321 ZINC000085530203 KH Annotated Mild in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCCCO)OC(=O)[C@H]3O[C@]321 ZINC000085530385 KH Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5CCCCCCCO)OC(=O)[C@H]5O[C@]54[C@@]24CC=C[C@@]13C(=O)[C@H]4O ZINC000085530388 KH Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCCCCO)OC(=O)[C@H]3O[C@]321 ZINC000085530390 KH Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2[C@H]3C(=O)OC[C@@]24[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]4[C@H](CC32CCCC2)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000085530427 KH Annotated Anodyne in-vitro biogenic CCCCCc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](O)C(=O)[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]321 ZINC000085530443 KH Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@]5(C6CCCCC6)[C@H](O)C(=O)[C@H]1[C@@]2(COC3=O)[C@@H]45 ZINC000085530497 KH Annotated Anodyne in-vitro biogenic CC(C)CC[C@]1(C)O[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@]5(C)[C@H](O)C(=O)[C@H]1[C@@]2(COC3=O)[C@@H]45 ZINC000085530509 KH Annotated Anodyne in-vitro biogenic CC(C)CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@@]24CC=C[C@@]13C(=O)[C@H]4O ZINC000085530513 KH Annotated Anodyne in-vitro biogenic O=c1cc(CCc2ccccc2)oc2c1[C@H](Oc1cc3c(=O)cc(CCc4ccccc4)oc3cc1O)[C@@H](O)[C@H](O)[C@H]2O ZINC000085531498 KH Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)[C@@H]4C=CC[C@@H](C)C4)C[C@@H](Cc4ccccc4)C[C@H]3[C@H]2[C@@H]1CO ZINC000085532213 KH Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)[C@H]4C=CC[C@@H](C5CCCC5)C4)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532276 KH Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CC3(CCCCC3)CN3[C@H]([C@@H](O)[C@@H]4C=CC[C@@H](C)C4)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532280 KH Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CC4CCCC4)C[C@@H](Cc4ccccc4)C[C@H]3[C@H]2[C@@H]1CO ZINC000085532381 KH Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CCC(C)C)C[C@@H](Cc4ccccc4)C[C@H]3[C@H]2[C@@H]1CO ZINC000085532388 KH Annotated Anodyne in-vitro biogenic O=S(=O)(c1ccc(N[C@H](C[C@@H](c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1)c1ccc(N[C@@H](C[C@@H](c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1 ZINC000085536999 KH Annotated Anodyne in-man O=S(=O)(c1ccc(N[C@@H](C[C@@H](c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1)c1ccc(N[C@@H](C[C@H](c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1 ZINC000085537001 KH Annotated Anodyne in-man O=S(=O)(c1ccc(N[C@@H](C[C@@H](c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1)c1ccc(N[C@@H](C[C@@H](c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1 ZINC000085537003 KH Annotated Anodyne in-man C=C1[C@@H](OC(=O)[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 ZINC000085539948 KH Annotated Mild C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1 ZINC000085540190 KH 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)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@H](OC(C)=O)[C@H]12)C3(C)C ZINC000085540364 KH 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](O)C[C@@H]3OC(=O)/C=C\c1ccccc1 ZINC000085540566 KH Annotated Anodyne in-vitro biogenic C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C[C@H]1OC(=O)/C=C\c1ccccc1 ZINC000085540638 KH Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](O)[C@@]34[C@@H](O)CC[C@@]5(C)[C@@H]6C=C[C@@H](C6)C(=CO[C@]23CCC2=CC(=O)OC2)[C@]154 ZINC000085542129 KH Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@](O)(CCC(C)C)[C@@]3([C@@H](O)CCC(C)(C)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1 ZINC000085542141 KH Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](O)[C@@]3([C@@H](O)CC[C@@](C)(C4CCCCC4)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1 ZINC000085542252 KH Annotated Anodyne 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)CO ZINC000085544364 KH Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C ZINC000085544373 KH 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)CC/C=C(\C)CNCC ZINC000085544394 KH 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)CNCCCNC ZINC000085544483 KH 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)CO ZINC000085544516 KH 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)CO)[C@@H]1O)CCC=C(C)C ZINC000085544540 KH 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)CO)[C@@H]1O)CCC=C(C)C ZINC000085544567 KH 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)CO)[C@@H]1O)CCC=C(C)C ZINC000085544673 KH Annotated Reactive in-vitro biogenic CSC1=C2NC(=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](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O ZINC000085544831 KH Annotated Anodyne 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]6C=CC[C@@]([C@H](O)CO)([C@@H](O)C6)[C@H]5CC[C@]41C)[C@H]3C2 ZINC000085545975 KH Annotated Mild in-vitro biogenic CNC[C@H]1CC[C@H]2C[C@@]34[C@@H](O)C[C@]5(C)CCC[C@@](O)(C5)[C@@H]3C[C@@]43C[C@@H](CCC[C@H](C)[C@H](CO)NC)C[C@H]3[C@@H]2N1 ZINC000085547377 KH Annotated Anodyne in-vitro biogenic Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)c1ccc(O)c(O)c1C3=O)C(=O)c1c(ccc(O)c1O)C2=O ZINC000085548477 KH Annotated Clean CC(=O)O[C@H]1C(=O)/C=C/C(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[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 ZINC000085548950 KH Annotated Mild C[C@]12CCSSC[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@@H](CCCO)[C@@]52CC4=O)CCNC(N)=N3 ZINC000085549389 KH Annotated Reactive in-vitro biogenic C[C@@]1(O)CC(=O)c2c(cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)C[C@@](C)(O)C6)c(O)c3c2O)C1 ZINC000085550269 KH Annotated Anodyne C[C@@]1(O)CC(=O)c2c(cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c(O)c3c2O)C1 ZINC000085550272 KH Annotated Anodyne C[C@]1(O)CC(=O)c2c(cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c(O)c3c2O)C1 ZINC000085550275 KH Annotated Anodyne COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1c(O)c(C)cc(O)c1C3=O)C(=O)c1c(O)c(C)cc(O)c1C2=O ZINC000085550541 KH Annotated Clean in-man CC(=O)O[C@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)c3c(O)cc(C)c(C(C)=O)c3C4=O)c1O)C2=O ZINC000085551134 KH Annotated Mild 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@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000085551469 KH Annotated Anodyne CO[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 ZINC000085551649 KH Annotated Anodyne COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1C[C@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C=C(C)O[C@H]1C)C3=O ZINC000085551844 KH Annotated Mild COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN)cc1Br)[C@@H]2O ZINC000085553112 KH Annotated Anodyne COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O ZINC000085554318 KH Annotated Anodyne CC(C)C[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CSSC[C@H](NC(=O)c3csc1n3)C1=N[C@H](C(=O)N[C@H](CC(C)C)c3nc(cs3)C(=O)N2)[C@@H](C)O1 ZINC000085555179 KH Annotated Reactive Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(CO)oc6cc45)c3cc2o1 ZINC000085555245 KH Annotated Bother COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@]3(C)[C@H]1C2)OC4(C)C ZINC000085558154 KH Annotated Anodyne COC(=O)CC[C@@]1(C)[C@H](C(C)(C)O)[C@H](OC(C)=O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4 ZINC000085558169 KH Annotated Anodyne CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C ZINC000085560420 KH Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000085560547 KH Annotated Anodyne COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1O ZINC000085562737 KH Annotated Anodyne COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000085562739 KH Annotated Anodyne CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](NCc4ccccc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000085566099 KH Annotated Clean Nc1nc([C@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000085566676 KH Annotated Anodyne Nc1ncc([C@@H]2c3nc(N)[nH]c3C[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000085566678 KH Annotated Anodyne O=c1cc(CCc2ccccc2)oc2c1[C@H](Oc1cc3c(=O)cc(CCc4ccccc4)oc3cc1O)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000085566923 KH Annotated Anodyne CCNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4 ZINC000085567480 KH Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567496 KH Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c3c1[C@H](CNC)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4 ZINC000085567511 KH Annotated Anodyne in-vitro biogenic CCNCOc1cc(OCCNC)c2c3c1[C@H](CNC)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567518 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CNC)Oc1cc(OC)c2c(c1)-c1c(O)cc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567534 KH Annotated Anodyne in-vitro biogenic CCNCOc1cc(OC)c2c(c1)-c1c(O)cc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO3 ZINC000085567552 KH Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(OCCCO)c(c2-5)[C@H](O)N4)cc(OC)c1O ZINC000085567561 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CNC)Oc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567581 KH Annotated Anodyne in-vitro biogenic CNC[C@H]1Nc2cc3c(c4c2-c2c(c(OC)cc(O)c21)CC4)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567582 KH Annotated Clean in-vitro biogenic COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OCCCO)c1O ZINC000085567595 KH Annotated Clean in-vitro biogenic CNCOc1cc(OC)c2c(c1)-c1c(O)cc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567597 KH Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2COc3cc(O)c4c(c3[C@H]2O)CCc2c(OC)cc(OCCCO)cc2-4)cc(OC)c1O ZINC000085567602 KH Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2COc3cc(O)c4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OCCCO)c1O ZINC000085567615 KH Annotated Anodyne in-vitro biogenic CNCO[C@]1(CNCNC[C@H](C)O)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 ZINC000085567912 KH 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)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567915 KH Annotated Mild in-vitro biogenic CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@@H](c1ccc3c(c1)=C[CH+]N=3)C=C2 ZINC000085567926 KH 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(CNC)=C2 ZINC000085567949 KH Annotated Mild in-vitro biogenic CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1cc(CCCO)c(O)c(c1)OCCC#C[C@H]2NC)CC[C@@H](CO)O5)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C4 ZINC000085567951 KH 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(CNC)=C2 ZINC000085567954 KH 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)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567974 KH Annotated Mild in-vitro biogenic CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1ccc(O)c(c1)OCCC#C[C@@H]2NC)CC[C@H](CO)O5)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C4 ZINC000085567985 KH 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)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085568007 KH 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)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085568016 KH Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@@H]2c4c-3ccc(O)c4C=C[C@H]2c2ccc3c(c2)=C[CH+]N=3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568032 KH 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@H]2O)cc(CCCO)c1O ZINC000085568044 KH Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OCCO)c3c2C[C@@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1cc(CCCO)c(O)c(OC)c1 ZINC000085568068 KH Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2O)C[C@@H]2c3c-4ccc(O)c3C=C[C@H]2c2ccc3c(c2)=C[CH+]N=3)ccc1O ZINC000085568073 KH 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@H]2O)ccc1O ZINC000085568086 KH Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OCCO)c3c2C[C@@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568096 KH Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)cc(CCCO)c1O ZINC000085568099 KH 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)O[C@@H](CO)CC4)ccc1O ZINC000085568104 KH Annotated Anodyne in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OCCO)c3c2[C@@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568118 KH Annotated Anodyne in-vitro biogenic COCc1[nH]cc[n+]1CC[C@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 ZINC000085568122 KH Annotated Anodyne in-vitro biogenic COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)ccc1O ZINC000085568138 KH Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)[C@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-4)ccc1O ZINC000085568147 KH Annotated Anodyne in-vitro biogenic C[C@H](O)CNc1cc(CO)cc([C@H]2C#C[C@H]3CC(=O)Oc4cc(O)c(cc43)C[C@H]([C@]3(O)CCC[C@@H]4CC(=O)CC[C@@H]43)OC(=O)/C(=C\CO)C2)c1 ZINC000085571633 KH 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@@](C)(O)C2CCC(=O)CC2)OC1=O ZINC000085571684 KH Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]2(O)C[C@H](CC[C@]2(O)CC[C@H](Cc4ccc(C(=O)O)cc4)C2)[C@@H](O)CC#CO[C@@H]3CCCO)cc1CCCOC ZINC000085592196 KH Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]2(O)C[C@H](CC[C@]2(O)CCC[C@H](CCC(C)C)C2)[C@@H](O)CC#CO[C@@H]3CCCO)cc1 ZINC000085592221 KH Annotated Mild in-vitro biogenic O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C[C@@H]1CC[C@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@@H]2O ZINC000085592384 KH Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SS[C@H]1CCc2c(ccnc2N1)CC[C@@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O ZINC000085592386 KH Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)C[C@H]4CC[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000085592387 KH Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSS[C@@H]4C=Cc5c(ccnc5N4)C[C@H]4CC[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000085592388 KH Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSSCNc2cc3c(cn2)CC[C@H]2CCC[C@]32C[C@@]2(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]2O)C(O)=C1 ZINC000085592391 KH Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@@]2(C(O)=C1)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)C[C@@]1(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]1O ZINC000085592395 KH Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSSCNc2cc(ccn2)C2(CCCC2)[C@H]2C=C[C@]3(CO)O[C@@H](O4)[C@H](O)[C@@]2(O)[C@@H]3O)C(O)=C1 ZINC000085592399 KH Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSSCNc2cc(ccn2)C2(CCCC2)C[C@@]2(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]2O)C(O)=C1 ZINC000085592402 KH Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)CC[C@@]4(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]4O)C(O)=CC(C3CCCCC3)=C[C@H]12 ZINC000085592417 KH Annotated Reactive in-vitro biogenic Nc1cc(C2(C[C@@]3(O)[C@@H](O)[C@H](Oc4cccc5c4C(=O)[C@@H]4C(O)=CC(C6CCCCC6)=C[C@@H]4C5=O)O[C@H](CO)[C@H]3O)CCCC2)ccn1 ZINC000085592423 KH Annotated Clean in-vitro biogenic CNCC1=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 ZINC000085592444 KH 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@]4(O)CO)C=N[C+]2C=C1 ZINC000085592447 KH 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@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)C=C[C@H]1CCC[C@@H]31 ZINC000085592459 KH 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@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CC[C@H]1CCC[C@@H]31 ZINC000085592460 KH Annotated Mild in-vitro biogenic COc1cc(O[C@H]2O[C@H](COCC3=C4C=C(CCCO)C=C[C+]4N=C3)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C3CCCC3)cc2c1 ZINC000085592461 KH 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@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C3CCCC3)cc2c1 ZINC000085592464 KH 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(C)=O)c(C3CCCC3)cc2c1 ZINC000085592493 KH Annotated Mild 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@@H](NC(=N)NC)c1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592615 KH 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@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592631 KH Annotated Clean in-vitro biogenic C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)O[C@@H]1CC[C@H](Cc3ccccc3)[C@@H]1O)C(=O)c1ccccc1C2=O ZINC000085592633 KH Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592637 KH Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592638 KH Annotated Clean in-vitro biogenic C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)O[C@H](CCCO)[C@H](O)CCc1ccccc1)C(=O)c1ccccc1C2=O ZINC000085592641 KH Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592648 KH Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)[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 ZINC000085592649 KH Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592651 KH Annotated Clean in-vitro biogenic CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592652 KH Annotated Clean in-vitro biogenic CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592677 KH Annotated Clean in-vitro biogenic COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@H](C)C3)C1=O ZINC000085592693 KH Annotated Mild C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592710 KH Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](C/C(C)=C/C[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)c1ccnc(N)c1 ZINC000085592714 KH Annotated Clean in-vitro biogenic C[C@@H]1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(CO)oc6cc45)c(O)cc(O)c3c2O)O1 ZINC000085592857 KH Annotated Bother Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](CO)CC6=O)c3cc2o1 ZINC000085592861 KH Annotated Bother CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@H]1O)CO2 ZINC000085592978 KH Annotated Anodyne in-vitro biogenic COc1cc(Cc2cccc(O)c2)c2c(c1)[C@@H](O)[C@@H]([C@@H]1COc3cc(CCCO)c(OC)cc3[C@@H]1O)CO2 ZINC000085592992 KH 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)CCCC4)c3C=O)c(O)c1C2=O ZINC000085593225 KH Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3C=O)c(O)c1C2=O ZINC000085593235 KH Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593276 KH Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593332 KH Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593346 KH 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(C3CCCC3)c(O)c1C2=O ZINC000085593373 KH 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(C(N)N)c3)c(O)c1C2=O ZINC000085593392 KH Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593402 KH Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593413 KH Annotated Clean in-vitro biogenic C[C@]12C[C@H](c3ccc(N)cc3)CC[C@@]1(O)Cc1c(cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c1O)O2 ZINC000085593526 KH Annotated Anodyne in-vitro biogenic C[C@]12C[C@H](c3ccc(N)cc3)C=C[C@@]1(O)Cc1c(cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c1O)O2 ZINC000085593529 KH Annotated Anodyne in-vitro biogenic COCCc1cc(CC[C@]2(C)Oc3cc4oc(C5(O)CCCC5)cc(=O)c4c(O)c3C[C@H]2O)ccc1N ZINC000085593539 KH Annotated Anodyne in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]2CNC(=O)C24CCCCC4)O3)C=C2N=CC=C21 ZINC000085593626 KH Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593692 KH Annotated Reactive in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CC[C@@H](O)[C@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593863 KH Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CC[C@@H](O)[C@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593866 KH Annotated Anodyne in-vitro biogenic CNCC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593920 KH Annotated Anodyne in-vitro biogenic CNCC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[N+]3=CC4=CC=NC4=C3)c2)c1 ZINC000085593922 KH 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(-c2ccnc(N)c2)c1 ZINC000085593958 KH Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@]2(O[C@@H]2CCc2ccnc(N)c2)C(=O)O[C@@H]2[C@@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C ZINC000085593985 KH Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@@]2(O[C@@H]2CCc2ccnc(N)c2)C(=O)O[C@@H]2[C@@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C ZINC000085593988 KH 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(-c2ccnc(N)c2)c1)C3 ZINC000085594008 KH 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(-c2ccnc(N)c2)c1)C3 ZINC000085594010 KH 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(-c2ccnc(N)c2)c1)C3 ZINC000085594020 KH 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(-c2ccnc(N)c2)c1)C3 ZINC000085594022 KH Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594024 KH Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594026 KH 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(-c2ccnc(N)c2)c1)C3 ZINC000085594032 KH 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(-c2ccnc(N)c2)c1)C3 ZINC000085594034 KH 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]2Cc1cccc(C(N)N)c1 ZINC000085594055 KH Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000085594057 KH Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000085594060 KH Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSC3(CCCC3)[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 ZINC000085594215 KH 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]4C(O)O)O[C@@H]21 ZINC000085594319 KH Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@@H](c3ccc(NO)cc3)CC[C@@]6(O)C[C@@](CO)(N=C(N)N)CSS[C@H]4C(O)O)O[C@@H]21 ZINC000085594321 KH 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)CSS[C@@H]3CO)O1 ZINC000085594341 KH 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)CSS[C@H]3CO)O1 ZINC000085594344 KH Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(Cc5ccc(NO)cc5)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@](CO)(N=C(N)N)CSSC3)O1 ZINC000085594357 KH Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(c(CC=O)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@H](N=C(N)N)CSSC4)O[C@@H]21 ZINC000085594367 KH Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(c(CCCO)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@H](N=C(N)N)CSSC4)O[C@@H]21 ZINC000085594372 KH Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(cc(=O)c5c3OC3CCCC3)[C@H](O)C[C@@H](N=C(N)N)CSSC4)O[C@@H]21 ZINC000085594380 KH Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc4c(c(=O)c3c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)C=C[C@@]4(O)CCN=C(N)N)O1 ZINC000085594395 KH Annotated Mild in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc4c(c(=O)c3c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)CC[C@]4(O)CCN=C(N)N)O1 ZINC000085594396 KH Annotated Mild 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)CCO)c(=O)oc3cc1O2 ZINC000085594542 KH Annotated Reactive in-vitro biogenic C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(N)ncc2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2 ZINC000085594614 KH Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@H](c2cc(N)ncc2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594620 KH Annotated Anodyne in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(N)ncc2CC(=O)N2CCC2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594634 KH Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CCC2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 ZINC000085594657 KH Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CCC2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594662 KH Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000085594703 KH 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)C1CCCC1)C5)=N[CH+]C=4 ZINC000085594763 KH 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=O)=C(C(=O)OCC)O3)O1 ZINC000085594833 KH Annotated Reactive in-vitro biogenic CCOC(=O)C1=C2C=C[C@H]3C(=C2c2c(cc4c(c2OC)C[C@@H](C(C)(C)O)O4)O1)CCC(=O)[C@@H]3c1ccc2c(c1)=C[CH+]N=2 ZINC000085594944 KH 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@@](CO)(c2cccc(O)c2)C#CC[C@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595114 KH Annotated Mild in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]([C@H](CO)c2cccc(O)c2)c2ccnc(N)c2CC[C@@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595115 KH Annotated Anodyne in-vitro biogenic C/C=C(/CO)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 ZINC000085595140 KH Annotated Anodyne in-vitro biogenic C/C=C(/CO)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 ZINC000085595179 KH Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595201 KH Annotated Anodyne in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595203 KH Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2CC[C@@H](Cc2ccc(N)nc2)[C@]1(C)O3 ZINC000085595222 KH Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595226 KH 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)OC1(C)C ZINC000085595236 KH Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595243 KH Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595283 KH Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595286 KH 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)C[C@H](CCO)c1cccc(CCO)c1 ZINC000085595380 KH Annotated Anodyne in-vitro biogenic COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(cc3cc(C)oc(=O)c3c2O)C1=O ZINC000085595400 KH Annotated Mild 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)CCc1cccc(CCO)c1 ZINC000085595401 KH 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)Cc1ccccc1 ZINC000085595419 KH Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2C[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H]3Cc4cc(OC)c(O)cc4[C@@H](CO)[C@@H]3C2)ccc1O ZINC000085595517 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@@H]2[C@@H](O)CSS[C@@H](CCO)c3cc(O)c(O[C@H]4CC[C@]5(CC[C@@H](NC[C@H](C)O)C5)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O ZINC000085595579 KH 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(OCO)c2)[C@H](O)C[C@@H](OCO)CC3)C[C@H]1CCCO ZINC000085595592 KH Annotated Reactive in-vitro biogenic CNCC1CCC(Oc2cc3c(cc2O)[C@H](CCO)SSC[C@H](O)[C@@H](Cc2cc(OC)c(O)c(OCO)c2)[C@H](O)C[C@@H](OCO)CC3)CC1 ZINC000085595594 KH Annotated Reactive in-vitro biogenic COc1cc(C[C@@H]2[C@H](O)CSS[C@@H](CCO)c3cc(O)c(O[C@@H]4CC[C@@H](CCCO)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O ZINC000085595612 KH Annotated Reactive in-vitro biogenic 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(OCO)c1O ZINC000085595622 KH Annotated Reactive in-vitro biogenic COc1cc(C[C@@H]2[C@@H](O)CC[C@H]([C@H](CCc3ccc(O)c(OC4CCCC4)c3)OCO)[C@H]2O)cc(OC)c1O ZINC000085595666 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](CO)[C@H](O)C[C@H](CCc2ccc(O)c(O[C@H]3CCC[C@H](CCCO)C3)c2)OCO)cc(OC)c1O ZINC000085595677 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](CO)[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OC)c1O ZINC000085595678 KH Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OCO)c1O ZINC000085595689 KH Annotated Anodyne in-vitro biogenic CNCC1CCC(Oc2cc(CC[C@@H](C[C@@H](O)CCc3cc(OC)c(O)c(OC)c3)OCO)ccc2O)CC1 ZINC000085595692 KH Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@@H](OCO)[C@H](CCO)Cc2ccc(O)c(OC3CCCC3)c2)cc(OC)c1O ZINC000085595713 KH Annotated Anodyne in-vitro biogenic CNCC1CCC(Oc2cc(CC[C@H](O)C[C@@H](O)CCc3cc(OC)c(O)c(OC)c3)ccc2O)CC1 ZINC000085595731 KH Annotated Anodyne in-vitro biogenic COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3c2ccnc(N)c2)c1O ZINC000085596522 KH Annotated Anodyne in-vitro biogenic COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3c2ccnc(N)c2)c1O ZINC000085596527 KH Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@@H]1c1ccnc(N)c1 ZINC000085596568 KH 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@]2(CC(=O)O)Cc2ccnc(N)c2)c1O ZINC000085596572 KH 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@]2(CC(=O)O)Cc2ccnc(N)c2)c1O ZINC000085596580 KH Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1 ZINC000085596584 KH Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1ccnc(N)c1 ZINC000085596588 KH Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@@H]1[C@@H](c2ccnc(N)c2)C=C[C@H]1C(=O)O ZINC000085596591 KH Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@@H](C)C[C@@H](CO)[C@@H]4Cc4ccnc(N)c4)c3)O2)ccc1O ZINC000085596596 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CCc1ccnc(N)c1)[C@H](CCO)Oc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O ZINC000085596597 KH 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](CC(=O)O)Cc1ccnc(N)c1 ZINC000085596605 KH 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@@H]2Cc2ccnc(N)c2)c1O ZINC000085596609 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O ZINC000085596613 KH Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)CC[C@@H]4CC(=O)O)c3)O2)ccc1O ZINC000085596614 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O ZINC000085596618 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O ZINC000085596619 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CCCOC)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O ZINC000085596631 KH Annotated Anodyne in-vitro biogenic CCN[C@H](CCC(=O)O)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O ZINC000085596639 KH 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(OC2CCCC2)c1O ZINC000085596678 KH 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)c3c2C[C@@H](CCO)CO3)CCNCC1)[C@@H](CCCO)CC[C@H](C)O ZINC000085596715 KH 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)c3c2C[C@@H](CCO)CO3)CCNCC1 ZINC000085596721 KH Annotated Anodyne in-vitro biogenic CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O ZINC000085596725 KH Annotated Anodyne in-vitro biogenic CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O ZINC000085596731 KH Annotated Anodyne in-vitro biogenic COc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)CCNCC2)ccc1O ZINC000085596743 KH Annotated Anodyne in-vitro biogenic COc1cc(CC2([C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(=O)[C@@]34CCCC[C@@H]3CCC(=O)N4)CCNCC2)ccc1O ZINC000085596762 KH Annotated Anodyne in-vitro biogenic CCCCC[C@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O ZINC000085596824 KH Annotated Anodyne in-vitro biogenic COCCCC(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1 ZINC000085596828 KH Annotated Anodyne 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](CCO[C@H](CCO)NC[C@H](C)O)C1 ZINC000085596967 KH 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](C[C@H](O)OCCCO)C1 ZINC000085596979 KH 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](C[C@H](O)OC)C1 ZINC000085596988 KH 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](CCOCNC[C@H](C)O)C1 ZINC000085596996 KH 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](CCOCNC(=N)NC)C1 ZINC000085596999 KH Annotated Mild in-vitro biogenic CNCCOc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(NC(=N)NC)c1O ZINC000085597077 KH Annotated Mild in-vitro biogenic COC1=C(C(=O)O)[C@H](C)[C@]2(O)[C@H]3Nc4c(cc(O)c5c4C(=O)c4c(O)ccc(O)c4C5=O)[C@]2(Cl)[C@@H]1c1ccccc13 ZINC000085597585 KH Annotated Clean COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)c2c(OC)cc3c(c2OC(=O)C[C@@](C)(O)C1)C(=O)c1c(O)cc(C)cc1C3=O ZINC000085597760 KH Annotated Mild COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)c2c(OC)cc3c(c2OC(=O)C[C@](C)(O)C1)C(=O)c1c(O)cc(C)cc1C3=O ZINC000085597761 KH Annotated Mild O=C(O)c1cc2c(-c3c(O)c(O)c(-c4c(O)c(O)cc5[nH]c(C(=O)O)cc45)c4[nH]c(C(=O)O)cc34)c(O)c(O)cc2[nH]1 ZINC000085598853 KH Annotated Clean in-vitro COC(=O)[C@]12C(OC(C)=O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000085599393 KH Annotated Anodyne COC(=O)[C@]12C(OC(C)=O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O ZINC000085599396 KH Annotated Anodyne COC(=O)[C@]12C(OC)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000085599697 KH Annotated Anodyne COC(=O)[C@]12C(OC)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O ZINC000085599698 KH Annotated Anodyne C=C1CC[C@@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1[C@H](O)/C=C1/C(=O)OC[C@@H]1O ZINC000085599708 KH Annotated Mild C=C1C[C@H](O)[C@@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O ZINC000085599712 KH Annotated Mild COC(=O)[C@]12C(=O)C(C)=C(OC(C)=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000085600207 KH Annotated Anodyne COC(=O)[C@]12C(=O)C(C)=C(OC)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000085600210 KH Annotated Anodyne CC(/C=C/C=C(\C)[C@@H](O)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@@](C)(O)[C@](C)(C(=O)CCO)[C@H]21)=C\C=C\C(=O)O ZINC000085601072 KH Annotated Anodyne in-vitro biogenic Oc1ccc([C@H]2c3c(ccc4c3O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1 ZINC000085610729 KH Annotated Clean C[C@H](O)CNC[C@H](C)C1=C[C+]([C@@H](O)COc2cc(CCc3c[c-](CO)c(CCCCCCCN)[o+]3)ccc2O)N=C1 ZINC000085624256 KH Annotated Mild in-vitro biogenic CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](NCC)[C+]3C=C([C@H](C)[C@H](CNC)NC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624281 KH Annotated Mild in-vitro biogenic CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C)[C@H](CCCO)NC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624284 KH Annotated Mild in-vitro biogenic CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](NC)[C+]3C=C([C@H](C)CNC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624308 KH Annotated Mild in-vitro biogenic CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C)[C@H](CNC)NC[C@H](C)O)C=N3)c2)[o+]1 ZINC000085624323 KH Annotated Mild in-vitro biogenic CCC/C(=C/C(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](N=C(N)N)CC[C@H](COC)C2)CO ZINC000085625038 KH Annotated Mild in-vitro biogenic CCC/C(=C/C(=O)CCc1cc(C[C@H](CCCN=C(N)N)COC)c(O)c(OC2CCCC2)c1)CO ZINC000085625105 KH Annotated Mild in-vitro biogenic CNCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625516 KH Annotated Clean in-vitro biogenic COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(c3ccnc(N)c3)CC[C@H](O)[C@@H]2Cc2[cH-]ccn2)ccc1O ZINC000085625657 KH Annotated Clean in-vitro biogenic COc1cc(CCC(=O)[C@H](Cc2cccc(O)c2CO)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O ZINC000085625799 KH Annotated Clean in-vitro biogenic COc1cc([C@H](CCc2ccccc2)CC(=O)C[C@H](O)C[C@H](CO)c2ccc(O)c(O)c2)c(CO)cc1O ZINC000085626170 KH Annotated Clean 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](C3)[C@@H](O)O4)CC[C@@H](O)CC(=O)CC2 ZINC000085626323 KH Annotated Reactive in-vitro biogenic CC(C)[C@H]1CSS[C@@H]2[C@@H]3CC[C@H](/N=C(\N)N1)[C@H]2[C@@H]1Cc2c4cc(c(O)c2O[C@H]1O)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)[C@H](C4)C3 ZINC000085626326 KH Annotated Reactive in-vitro biogenic CC(C)[C@H]1CSS[C@H]2CC[C@@H]3Cc4cc(c(O)c5c4C[C@H]([C@@H](O)O5)[C@H]2[C@H]2CCNC(=N2)N1)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H]3O ZINC000085626339 KH Annotated Reactive in-vitro biogenic CNCOc1c2cc(c3c1O[C@H](O)[C@@H]([C@H]1CSSC[C@@H](C(C)C)NC4=N[C@H]1CCN4)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626372 KH Annotated Reactive in-vitro biogenic CNCOc1c2cc(c3c1O[C@H](O)[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 ZINC000085626378 KH Annotated Reactive in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H]([C@@H]1C/N=C(\N)N[C@H](C(C)C)CSSC1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626417 KH Annotated Reactive in-vitro biogenic CNCOc1c2cc3c4c1O[C@H](O)[C@@H](CC/N=C(\N)NCC(C)C)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626430 KH Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCC1)O[C@H](O)[C@@H](CC/N=C(\N)NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626456 KH Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@@H](CC/N=C(\N)NCC(C)C)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CC2 ZINC000085626470 KH Annotated Mild in-vitro biogenic CNCOc1c2cc(c3c1OC[C@H](C[C@@H]1CCNC(NCC(C)C)=N1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626489 KH Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C[C@@H]1CCNC(NCC(C)C)=N1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626524 KH Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCCC1)OC[C@H](CCN=C(N)N)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626575 KH Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNCCCc1ccccc1)OC[C@@H](CCN=C(N)N)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626590 KH Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@H](CN=C(N)N)Cc1ccccc1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626594 KH Annotated Mild in-vitro biogenic CCCCCCNCOc1c2cc(c3c1OC[C@H](CCN=C(N)N)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626603 KH Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(cc(OCO)c1OCNC1CCCCC1)CC[C@@H](O)CC(=O)CC2 ZINC000085626643 KH Annotated Mild in-vitro biogenic CNC1=NCC[C@H]([n+]2cc[nH]c2)C[C@@H](CCCC(=O)CC(=O)CCc2ccc(O)c(OC3CCCC3)c2)N1 ZINC000085626966 KH Annotated Anodyne in-vitro biogenic COc1cc(CCC(=O)CC(=O)CCC[C@H](CC[n+]2cc[nH]c2)NC(=N)NC2CCCCC2)ccc1O ZINC000085627046 KH Annotated Anodyne in-vitro biogenic COc1cc2cc(c1O)CN1C[C@@H](CC1=O)C[C@@H](N=C(N)N)CSSCCCCCC[C@H](O)C[C@H](OC(C)=O)CC2 ZINC000085627435 KH Annotated Reactive in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCN=C(N)N)CC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627479 KH 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(c(CO)cc3O)C[C@@H]21 ZINC000085627912 KH Annotated Mild in-vitro biogenic CNC(=N)N[C@H]1C=CCC[C@]12C#C[C@H]1CCC[C@@H]3C[C@H](CCN3)Oc3cc(ccc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627979 KH Annotated Mild in-vitro biogenic CNC(=N)NC[C@]12C#C[C@@H]3CCC[C@@H]4C[C@@H](CCN4)Oc4cc(ccc4O)C[C@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@H](CC[C@@H]1C)C2 ZINC000085627986 KH Annotated Mild in-vitro biogenic CC[C@]1(CNC(=N)NC)C#CC[C@H](Cc2cc(O[C@@H]3CCN[C@H](Cc4ccccc4)C3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628047 KH Annotated Mild in-vitro biogenic CC[C@]1(CNC(=N)NC2CCCCC2)C#CC[C@H](Cc2cc(OC3CCNCC3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628068 KH Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1(C2(C)CCCC2)C#CC[C@@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628099 KH Annotated Mild in-vitro biogenic CCCCC[C@H](C)[C@]1(CNC(=N)NC)C#CC[C@H](Cc2cc(OC3CCNCC3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628102 KH Annotated Mild in-vitro biogenic CC(=O)O[C@H](CCc1ccc(O)c(O[C@@H]2CCN[C@H](Cc3ccccc3)C2)c1)C[C@@H](O)CC[C@H]1CCN2C[C@@H]3C[C@H](C2)CN(CNC(=N)NC1)C3 ZINC000085628193 KH Annotated Anodyne in-vitro biogenic CC[C@@]1(CNC(=N)NC)C#CC[C@@H](Cc2ccc(O)c(OC3CCCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628218 KH Annotated Mild in-vitro biogenic COc1cc(C[C@H]2CC#C[C@@H](CCCC3=c4ccccc4=N[CH+]3)CC[C@H](O)C[C@@H]2OC(C)=O)ccc1O ZINC000085628443 KH Annotated Mild in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+]2C=C34)c1 ZINC000085628829 KH Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C([C@@]4(c5cccc(C(N)N)c5)CC[C@H](CCO)C4)C3=C2)c1 ZINC000085628839 KH Annotated Anodyne in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(OC[N+]2=CC3=NC=C(C4(c5cccc(C(N)N)c5)CCCC4)C3=C2)c(O)cc1O ZINC000085628844 KH Annotated Anodyne in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4c(CO)ccc5c4CCN[C@@H]5N)C3=C2)c1 ZINC000085628979 KH Annotated Anodyne in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cc(C(N)N)ccc4CO)C3=C2)c1 ZINC000085629003 KH 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]1C[C@@H](CCO)CCC[C@@H](CO)C1 ZINC000085629340 KH Annotated Anodyne in-vitro biogenic CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(Cc2ccnc(N)c2)c(O)c(OC)c1)OC(C)=O)OC(C)=O ZINC000085629472 KH Annotated Anodyne in-vitro biogenic CC[C@H](O)CC[C@@H](C[C@@H](CCc1cc(Cc2ccnc(N)c2)c(O)c(OC)c1)OC(C)=O)OC(C)=O ZINC000085629506 KH Annotated Anodyne in-vitro biogenic COc1cc2c(cc1O)[C@H](C[C@H](O)[C@H](O)CCc1ccnc(N)c1)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631105 KH Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](C[C@H](CCO)[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631184 KH Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@@H](CCO)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 ZINC000085631194 KH Annotated Mild in-vitro biogenic COc1cc2c(cc1O)CC#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 ZINC000085631200 KH Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](CN[C@@H]4CC(=O)CC[C@H]34)C1)C(=O)CC2 ZINC000085631215 KH Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](CN[C@@H]4CC(=O)CC[C@H]34)C1)C(=O)CC2 ZINC000085631217 KH Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCC[C@H](CCCO)[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631227 KH Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631254 KH Annotated Mild in-vitro biogenic COc1cc(CCC(=O)[C@@H]2CC[C@@H](C[C@H](CCCO)[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]2O)ccc1O ZINC000085631303 KH Annotated Anodyne in-vitro biogenic CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2c[cH-]cn2)c1 ZINC000085631388 KH Annotated Anodyne in-vitro biogenic Nc1cc([C@@H](Cc2c[cH-]cn2)C[C@H](Oc2cc([C@@H]3C=C[C@H]4C#C[C@H](CCO)CCCC[C@H](O)[C@@H]4[C@H](O)C3)ccc2O)[C@H](O)CO)ccn1 ZINC000085631841 KH Annotated Mild in-vitro biogenic Nc1cc([C@H](Cc2c[cH-]cn2)[C@@H]2CC[C@H](O)[C@H](O)[C@H]2Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)ccn1 ZINC000085631845 KH Annotated Mild in-vitro biogenic CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](Cc3c[cH-]cn3)c3ccnc(N)c3)c2)[C@@H](O)CC[C@H](NC[C@H](C)O)C1 ZINC000085631877 KH Annotated Mild in-vitro biogenic Nc1cc([C@@H](Cc2c[cH-]cn2)C[C@H](CO)Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)ccn1 ZINC000085631918 KH Annotated Mild in-vitro biogenic CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3ccnc(N)c3)c2)[C@@H](O)CC[C@@H](NC[C@H](C)O)C1 ZINC000085632029 KH Annotated Mild in-vitro biogenic CNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)C(=O)C[C@@H](O)[C@@H](Cc2ccc(O)c(OC)c2)Cc2cnc[cH-]2)c1 ZINC000085632229 KH Annotated Anodyne in-vitro biogenic CNCc1cc(O)cc([C@@](CO)(Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@@H](Cc2ccc(O)c(OC)c2)Cc2cnc[cH-]2)c1 ZINC000085632232 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](Cc2cnc[cH-]2)[C@H](O)CC(=O)[C@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O ZINC000085632305 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](Cc2cnc[cH-]2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)c2cccc(O)c2)ccc1O ZINC000085632308 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](Cc2cnc[cH-]2)[C@H](O)CC(=O)[C@H](CC2=C[CH+]N=C2)Cc2ccc(O)c(OCNC[C@H](C)O)c2)ccc1O ZINC000085632313 KH Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#CC[C@H]1Cc1ccc(O)c(O[C@H]3CCN[C@H](Cc4ccccc4)C3)c1)CCN1C[C@@H]3C[C@H](C1)CN(CNC(=N)NC2)C3 ZINC000085634021 KH Annotated Mild in-vitro biogenic CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CC[C@H]1CCN2C[C@@H]3C[C@H](C2)CN(C3)C2(CCCCC2)NC(=N)NC1 ZINC000085636394 KH Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2c(=O)c3c4c(=O)c5cc(C)c(C(C)=O)c(O)c5c(=O)c4c4c(=O)c5c(O)c(C(C)=O)c(C)cc5c(=O)c4c3c(=O)c2c1O ZINC000085636721 KH Annotated Bother Cc1cc(O)c2c(c1O)C(=O)c1c(-c3ccc(O)c4c3C(=O)c3c(O)c(C)cc(O)c3C4=O)ccc(O)c1C2=O ZINC000085636848 KH Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1c(-c3c(O)cc(O)c4c3C(=O)c3c(O)c(C)cc(O)c3C4=O)ccc(O)c1C2=O ZINC000085636854 KH Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1ccc(O)c3c1C(=O)c1c(O)c(C)cc(O)c1C3=O)C2=O ZINC000085636857 KH Annotated Clean C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c(O)c5c6c7c8c9c(c(O)c1c2c9c3c47)C(=O)C[C@@]8(O)O[C@H]6[C@@H](C)O[C@@H]5C ZINC000085637788 KH Annotated Bother 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)CNC(=N)NCN1C[C@H]3C[C@@H](C1)CN(C3)CC21CCCC1 ZINC000085639117 KH Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@]2(C#CC[C@@H]1Cc1ccc(O)c(OC3CCNCC3)c1)CCN1C[C@@H]3C[C@H](C1)CN(C3)C1(CCCCC1)NC(=N)NC2 ZINC000085639160 KH Annotated Mild in-vitro biogenic COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=O)cc1Br)[C@@H]2O ZINC000085640850 KH Annotated Anodyne CC1(C)CC(=O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5C[C@H](O)[C@]43C)[C@@H]2C1 ZINC000085641389 KH Annotated Mild CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C ZINC000085642097 KH Annotated Anodyne COC(=O)[C@@]1(O)[C@H](O)[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@H]([C@](C)(O)CC(=O)C=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C ZINC000085642195 KH Annotated Mild CC(=O)Oc1cc(C)c(OC(C)=O)c(OC(C)=O)c1-c1c(OC(C)=O)cc(C)c(OC(C)=O)c1OC(C)=O ZINC000085642196 KH 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)ccc1O ZINC000085643368 KH Annotated Anodyne in-vitro biogenic CC(C)CCCCC(C)(C)CCC[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O1 ZINC000085644463 KH Annotated Anodyne in-vitro biogenic COc1cc([C@@H](O)[C@@H](CO)c2cc(C[C@H]3C(=O)OC[C@@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O ZINC000085644743 KH Annotated Anodyne in-vitro biogenic COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(O)c(O)c(OC)c2)ccc1CC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000085645278 KH Annotated Mild in-vitro biogenic COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(O)c(O)c(O)c2)ccc1CC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000085645285 KH Annotated Mild in-vitro biogenic CC1=CC(=O)[C@H]2[C@@H](C)C(=O)[C@H]3[C@@](C)([C@H](O)[C@@]45OC(=O)C[C@]3(C)[C@]4(C)CC[C@]34C[C@@H](C)C[C@H](CN35)O4)[C@@H]2C1 ZINC000085647502 KH Annotated Mild CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085647652 KH Annotated Anodyne C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C(=O)[C@@]1(C)O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000085647713 KH Annotated Anodyne O=C1Oc2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)Oc2cc(O)cc(O)c2[C@H]1c1ccc(O)cc1 ZINC000085648857 KH Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)/C=C/c1ccccc1 ZINC000085649065 KH Annotated Anodyne CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)(CC(=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 ZINC000085727270 KH Annotated Anodyne in-man CC[C@@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)(CC(=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 ZINC000085727273 KH Annotated Anodyne in-man CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)(CC(=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 ZINC000085727276 KH Annotated Anodyne in-man CC[C@@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@](O)(CC(=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 ZINC000085727280 KH Annotated Anodyne in-man CC(C)C[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000085728758 KH Annotated Anodyne C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](Cc1ccccc1)C(=O)O)C3=O ZINC000085728774 KH Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC(C)=O)cc1Br)=NO2 ZINC000085736935 KH Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc([C@H](O)CNC(C)=O)cc1Br)=NO2 ZINC000085736940 KH Annotated Anodyne C[C@]1(O)CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)C[C@@](C)(O)CC6=O)c(O)cc(O)c3c2O)C1 ZINC000085743150 KH Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](OC(C)=O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744737 KH Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](OC(C)=O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744741 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](OC(C)=O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744744 KH Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](OC(C)=O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744749 KH Annotated Anodyne in-man Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c(O)c4c(cc13)C[C@@](C)(O)CC4=O)C2=O ZINC000085744965 KH Annotated Clean COC(=O)/C(=N/O)c1[nH]c2ccccc2c1[C@H]1SC[C@@H](O)[C@](c2ccc(O)c(OC)c2)(c2ncc[nH]2)S1 ZINC000085760435 KH Annotated Mild COc1cc(/C=C(\Oc2cc3c(cc2OC)C=C(C(=O)O)[C@H](C(=O)O)[C@@H]3c2ccc(O)c(OC)c2)C(=O)O)ccc1O ZINC000085761479 KH Annotated Anodyne CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766757 KH Annotated Anodyne in-man CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766760 KH Annotated Anodyne in-man CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766761 KH Annotated Anodyne in-man CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766764 KH Annotated Anodyne in-man COC(=O)c1c(C)c(Cc2c(O)c(C(=O)O)c(C)c3c2OC(=O)c2c(C)cc(O)c(C=O)c2O3)c(O)c(C)c1O ZINC000085768262 KH Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN)cc1Br)[C@H]2O ZINC000085810839 KH Annotated Anodyne O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)c(O)c2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21 ZINC000085813693 KH Annotated Clean COC(=O)c1c2c(c3ccccc3c1O)O[C@]1(C(C)(C)O)[C@H](C(C)(C)O)C=C3C(=O)c4ccccc4C(=O)[C@]3(C(=O)OC)[C@@H]21 ZINC000085840950 KH Annotated Mild COc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(cc2c(c1O)C(=O)O[C@H](C)C2)C4=O)C(=O)O[C@@H](C)C3 ZINC000085841259 KH Annotated Clean O=C1O[C@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000085844528 KH Annotated Clean in-man O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@H]2c2cc(O)c(O)c(O)c2)[C@@H]2c3c(O)cc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000085844531 KH Annotated Clean in-man COc1cc(O)ccc1C[C@@H]1[C@@H]2O[C@@]34C[C@@](O)(C(=O)C=C3C=C2c2ccc(OC)c(O)c2OC)c2cc(O)c(O)cc2[C@@H]14 ZINC000085845301 KH Annotated Mild CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000085848068 KH Annotated Mild COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)c1c(O)cc(C)c(O)c1C3=O)C(=O)c1c(O)cc(C)c(O)c1C2=O ZINC000085850394 KH Annotated Clean O=C(NCCc1ccc(O)cc1)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@H]1C(=O)NCCc1ccc(O)cc1 ZINC000085881445 KH Annotated Clean O=C(NCCc1ccc(O)cc1)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)NCCc1ccc(O)cc1 ZINC000085881446 KH Annotated Clean O=C(NCCc1ccc(O)cc1)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)NCCc1ccc(O)cc1 ZINC000085881449 KH Annotated Clean in-vitro COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5=O)c2c1)C[C@](C)(O)[C@H](O)C3=O ZINC000085897630 KH Annotated Clean C[N+](C)(C)[C@@H](Cc1c[nH]c2c(I)c(I)c(I)cc12)C(=O)O ZINC000085916688 KH Annotated Mild Oc1cc(O)c(-c2c(O)cc(O)c(-c3c(O)c(Cl)c(O)c(-c4c(O)cc(O)cc4O)c3O)c2O)c(O)c1 ZINC000085923147 KH Annotated Anodyne Oc1cc(O)c(-c2c(O)cc(O)c(-c3c(O)c(Br)c(O)c(-c4c(O)cc(O)cc4O)c3O)c2O)c(O)c1 ZINC000085923149 KH Annotated Anodyne Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3Oc3cc(O)c(O)c(O)c3)c(O)c2)c(O)c1 ZINC000085923152 KH Annotated Clean Oc1cc(O)c(Oc2cc(O)c(O)c(O)c2Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3)c(O)c2)c(O)c1 ZINC000085923155 KH Annotated Clean Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3)c(O)c2Oc2cc(O)c(O)c(O)c2)c(O)c1 ZINC000085923156 KH Annotated Clean O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@]12O)O[C@@H](c1ccc(O)cc1)CC4 ZINC000085934878 KH Annotated Anodyne O=c1c(O)c(-c2cc(O)c(O)c(O)c2[C@@H]2c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)oc2cc(O)ccc12 ZINC000085935273 KH Annotated Clean Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@@H](O[C@@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)cc4)[C@@H]3O)[C@H]2O)cc1 ZINC000085935296 KH Annotated Clean C[C@]12CC(O)=c3c(=O)c4c(O)cc(O)c5c6c(O)cc(O)c7c(=O)c8c(O)cc(c9c1c3c(c45)c(c98)c76)CO2 ZINC000085948103 KH Annotated Bother COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)c2c(OC)cc3cc4c(c(O)c3c2OC(=O)C[C@](C)(O)C1)C(=O)C[C@](C)(O)C4 ZINC000085949555 KH Annotated Mild COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](COC(C)=O)[C@H]2C(=O)NCCc2ccc(O)cc2)ccc1O ZINC000085950816 KH Annotated Anodyne COc1ccc(O)cc1-c1oc2c3c(cc(OC)c2c(=O)c1OC)O[C@H](CO)[C@@H](c1ccc(O)c(OC)c1OC)O3 ZINC000085966056 KH Annotated Anodyne C[N+](C)(C)CCCOc1c(I)cc(CC[N+](C)(C)C)cc1I ZINC000085975675 KH Annotated Bother COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@H](C)C3)C1=O ZINC000085982871 KH Annotated Mild COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@@H](C)C3)C1=O ZINC000085982873 KH Annotated Mild COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@@H](C)C3)C1=O ZINC000085982875 KH Annotated Mild COC(=O)C[C@@H]1Cc2cc3c(-c4c(OC)cc(O)c5c(O)c6c(cc45)C[C@H](CC(=O)OC)OC6=O)c(OC)cc(O)c3c(O)c2C(=O)O1 ZINC000085983095 KH Annotated Anodyne COc1cc2c(-c3c4c(c(O)c5c(O)c(C)c(OC)cc35)C(=O)[C@H](O)[C@](C)(O)C4)c3c(c(O)c2c(O)c1C)C(=O)C[C@](C)(O)C3 ZINC000085999795 KH Annotated Anodyne C#C[C@@H](Br)[C@H]1C[C@@H]2O[C@@H]([C@@H](Br)CC)C[C@H](Br)[C@H](OC(C)=O)C[C@H]2O1 ZINC000086000707 KH Annotated Reactive COc1cc(/C=C/C(=O)O)ccc1O[C@@H](C(=O)O)[C@H](O)c1cc(OC)c(O)c(-c2cc(/C=C/C(=O)O)cc(OC)c2O)c1 ZINC000086004018 KH Annotated Anodyne CC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O ZINC000086004269 KH Annotated Clean COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5[C@H](OC)c1cc2c(c(O)c1-4)C(=O)N(C)[C@H](OC)[C@@H]2O ZINC000086022180 KH Annotated Bother COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5[C@H](OC)c1cc2c(c(O)c1-4)C(=O)N(C)[C@@H](OC)[C@@H]2O ZINC000086022183 KH Annotated Bother COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5[C@H](OC)c1cc2c(c(O)c1-4)C(=O)N(C)[C@H](OC)[C@H]2O ZINC000086022189 KH Annotated Bother Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3c(C)cc4c(c3O)C(=O)c3c(O)cc(O)cc3C4=O)c(O)c1C2=O ZINC000086023845 KH Annotated Clean COc1ccc2c(c1C[C@H](O)C(C)(C)O)O[C@@]1(C=C2)O[C@H](Cc2c(OC)ccc3ccc(=O)oc23)C(C)(C)O1 ZINC000086037272 KH Annotated Anodyne C/C=C(/C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)[C@H](C)CC ZINC000086037557 KH Annotated Anodyne COc1cc([C@@H](OC(=O)C=C(C)C)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)CC(C)C)cc2c1OCO2 ZINC000086037564 KH Annotated Anodyne COc1cc(O)c2c(=O)c3ccc(O)c(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000086041836 KH Annotated Bother in-man endogenous COc1cc(O)c2c(=O)c3ccc(O)c(O[C@@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000086041839 KH Annotated Bother in-man endogenous COc1cc(O)c2c(=O)c3ccc(O)c(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000086041842 KH Annotated Bother in-man endogenous COc1cc(O)c2c(=O)c3ccc(O)c(O[C@H]4c5c(ccc6ccc(=O)oc56)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000086041845 KH Annotated Bother in-man endogenous O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)c1)CC2)c1cc(O)c(O)c(O)c1 ZINC000086044295 KH Annotated Clean in-vitro O=C(Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)c1)CC2)c1cc(O)c(O)c(O)c1 ZINC000086044298 KH Annotated Clean in-vitro O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(O)c3)C(=O)N2CCc2ccc(O)c(O)c2)c2cc(O)c(O)cc21 ZINC000086045410 KH Annotated Mild O=C(O)CN(CC(=O)O)Cc1cccc(-c2cc(C34OOC(c5ccccc53)c3ccccc34)cc(-c3cccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1 ZINC000087496442 KH Annotated Reactive 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)O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@H](O)[C@@H]1O ZINC000087515233 KH Annotated Anodyne in-vitro O=C(O)CN(CC(=O)O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(=O)O ZINC000087515551 KH Annotated Bother in-vitro C[C@@H]1CC(C)(C)Nc2c1cc1c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c3ccc(=N)c(S(=O)(=O)O)c-3oc1c2S(=O)(=O)O ZINC000087520185 KH Annotated Mild in-vitro C[C@H]1CC(C)(C)Nc2c1cc1c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c3ccc(=N)c(S(=O)(=O)O)c-3oc1c2S(=O)(=O)O ZINC000087520186 KH Annotated Mild in-vitro C[C@@H]1CC(C)(C)Nc2c1cc1c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(=N)c(S(=O)(=O)O)c-3oc1c2S(=O)(=O)O ZINC000087520187 KH Annotated Mild in-vitro C[C@H]1CC(C)(C)Nc2c1cc1c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(=N)c(S(=O)(=O)O)c-3oc1c2S(=O)(=O)O ZINC000087520188 KH Annotated Mild in-vitro CCCCCCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@H]1OCCO ZINC000087520200 KH Annotated Mild in-vitro CCCCCCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@H]1OCCO ZINC000087520201 KH Annotated Mild in-vitro CCCCCCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1OC[C@H](OCCO)[C@H]1OCCO ZINC000087520202 KH Annotated Mild in-vitro CCCCCCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@H](OCCO)[C@H]1OCCO ZINC000087520203 KH Annotated Mild in-vitro O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCCCCCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000087528400 KH Annotated Bother in-vitro Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(C4CCN(C(=O)Nc5ccc(C)c(F)c5)CC4)C3)CC2)n1 ZINC000087721800 KH Annotated Anodyne Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(C4CCN(C(=O)Nc5ccc(C)c(F)c5)CC4)C3)CC2)n1 ZINC000087721803 KH Annotated Anodyne CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O ZINC000088264248 KH Annotated Anodyne COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC3CCC(O)CC3)=N2)n1 ZINC000088285595 KH Annotated Anodyne O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@@H]1CC(=O)c2c(Br)sc(Br)c21 ZINC000089468923 KH Annotated Anodyne O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@H]1CC(=O)c2c(Br)sc(Br)c21 ZINC000089468924 KH Annotated Anodyne O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@@H]1C/C(=N\O)c2c(Br)sc(Br)c21 ZINC000089468928 KH Annotated Mild O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@H]1C/C(=N\O)c2c(Br)sc(Br)c21 ZINC000089468930 KH Annotated Mild O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@@H]1C[C@H](O)c2c(Br)sc(Br)c21 ZINC000089468932 KH Annotated Anodyne O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@H]1C[C@H](O)c2c(Br)sc(Br)c21 ZINC000089468935 KH Annotated Anodyne O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@@H]1C[C@@H](O)c2c(Br)sc(Br)c21 ZINC000089468937 KH Annotated Anodyne O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@H]1C[C@@H](O)c2c(Br)sc(Br)c21 ZINC000089468939 KH Annotated Anodyne O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1 ZINC000089469594 KH Annotated Anodyne Cc1ccc(C)c(N2CCN(C(=O)c3c[nH]c4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3=O)CC2)c1 ZINC000009434196 KH 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000094313263 KH Annotated Anodyne Nc1ncc([C@@H]2c3nc(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000009574476 KH 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](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)OC1=O ZINC000095099093 KH Annotated Anodyne in-vitro biogenic 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]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000095099343 KH Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](OC(=O)c4ccccc4O)C(C)=C3[C@@H](OC(=O)c3ccccc3O)[C@H](OC(C)=O)[C@]12C ZINC000095099491 KH Annotated Anodyne in-vitro biogenic CC[C@@H]1O[C@]23[C@H](O)[C@H]1[C@H](OC(=O)c1ccc(=O)n(C)c1)[C@H](OC(=O)c1ccoc1)[C@]2(C)[C@@H](OC(=O)c1ccoc1)CCC3(C)C ZINC000095485998 KH Annotated Anodyne in-vitro biogenic COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[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 ZINC000095535766 KH Annotated Anodyne CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](/N=C(\O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095536530 KH Annotated Mild Cc1cc(C)cc(Oc2c(CN3CCC(OC(N)=O)CC3)c(C)[nH]c(=O)c2I)c1 ZINC000095536661 KH Annotated Anodyne C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O[C@H]3C[C@H](n4cc(I)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)CC[C@@H]12 ZINC000095536677 KH Annotated Anodyne Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCN)c1 ZINC000095536842 KH Annotated Anodyne COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2 ZINC000095536853 KH Annotated Anodyne O[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2)COC(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 ZINC000095536913 KH Annotated Anodyne NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](N)[C@@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1 ZINC000095538261 KH Annotated Anodyne CO[P@](=O)(F)CCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)O)c2)nn1 ZINC000095539220 KH Annotated Reactive CO[P@@](=O)(F)CCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)O)c2)nn1 ZINC000095539221 KH Annotated Reactive O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21 ZINC000095539261 KH Annotated Clean Nc1nc([C@@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3[nH]cc(Br)c3Br)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000095539518 KH Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H](CBr)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000095539533 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CBr)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000095539534 KH Annotated Reactive 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]2O ZINC000095539714 KH Annotated Mild 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@](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 ZINC000095540078 KH Annotated Mild O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21 ZINC000095540315 KH Annotated Clean 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](Oc2ccccc2)[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 ZINC000095540459 KH 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](Oc2ccccc2)[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 ZINC000095540460 KH 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](Oc2ccccc2)[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 ZINC000095540461 KH 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](Oc2ccccc2)[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 ZINC000095540462 KH Annotated Anodyne C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000095540710 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C/CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095541674 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C/CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095541675 KH Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000095542255 KH Annotated Reactive CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C ZINC000095542399 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000095542400 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000095542401 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000095542402 KH Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=N\OCCCc2ccc3ncccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095543035 KH Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=N\OCCCc2ccc3ncccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095543036 KH Annotated Mild COC(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 ZINC000095543295 KH Annotated Anodyne in-vitro CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccccc5C/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000095543544 KH Annotated Anodyne C=CC[C@@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095543981 KH Annotated Reactive C=CC[C@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095543982 KH Annotated Reactive C=CC[C@@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095543983 KH Annotated Reactive C=CC[C@H]1/C=C(\C)CCCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095543984 KH Annotated Reactive C=CC[C@@H]1/C=C(\C)CCOC(=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 ZINC000095544011 KH Annotated Reactive C=CC[C@@H]1/C=C(\C)CCOC(=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 ZINC000095544012 KH Annotated Reactive C=CC[C@H]1/C=C(\C)CCOC(=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 ZINC000095544013 KH Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1 ZINC000095544070 KH Annotated Mild COc1c(Oc2ccc([N+](=O)[O-])cc2)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)C(=O)O ZINC000095544111 KH Annotated Bother COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/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 ZINC000095544550 KH Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)C4CCCCC4)C[C@@](O)([C@@H](OC(=O)C4CCCCC4)[C@@H]12)C3(C)C ZINC000095544629 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C[C@@](O)([C@@H](OC(=O)C4CCCCC4)[C@H]12)C3(C)C ZINC000095544630 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C[C@@](O)([C@@H](OC(=O)C4CCCCC4)[C@@H]12)C3(C)C ZINC000095544631 KH Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000095545321 KH Annotated Anodyne COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/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 ZINC000095545379 KH Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N\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 ZINC000095545380 KH Annotated Mild CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095545435 KH Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545506 KH Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545507 KH Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545508 KH Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545509 KH Annotated Anodyne CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545528 KH Annotated Anodyne CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545529 KH Annotated Anodyne CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545530 KH Annotated Anodyne CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095545531 KH 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095545657 KH Annotated Anodyne COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1 ZINC000095545676 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F ZINC000095545757 KH Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095545811 KH Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095545812 KH Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N)C(C)C ZINC000095545814 KH Annotated Anodyne CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095546077 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095546086 KH Annotated Mild N#CCCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCN)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N ZINC000095546098 KH Annotated Mild CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095546214 KH 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)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000095546222 KH 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)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000095546223 KH 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095546337 KH 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](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000095546544 KH Annotated Anodyne CO[C@@H]1C(Br)=CO[C@@]2(C=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN(C)C(N)=O)cc1Br)[C@@H]2O ZINC000095546891 KH Annotated Anodyne CO[C@H]1C(Br)=CO[C@@]2(C=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN(C)C(N)=O)cc1Br)[C@@H]2O ZINC000095546892 KH Annotated Anodyne CNCCc1cc(Br)c(OCCCNC(=O)C2=NO[C@@]3(C=C(Br)[C@H](OC)C(Br)=CO3)[C@H]2O)c(Br)c1 ZINC000095546893 KH Annotated Anodyne CNCCc1cc(Br)c(OCCCNC(=O)C2=NO[C@@]3(C=C(Br)[C@@H](OC)C(Br)=CO3)[C@H]2O)c(Br)c1 ZINC000095546894 KH Annotated Anodyne C/C1=C\[C@@H](OC(=O)CCNC(=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 ZINC000095546967 KH Annotated Reactive CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@H](O)[C@H](O)[C@@H](C)[C@@H]4OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C)OS(=O)(=O)O ZINC000095547299 KH Annotated Anodyne CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1 ZINC000095547368 KH Annotated Anodyne 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@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095547509 KH Annotated Anodyne 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@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095547510 KH Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000095548001 KH 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(C)C ZINC000095548055 KH Annotated Mild 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@@](C)(OC(=O)c4ccccc4)[C@@H](O)[C@]4(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@@H]2C ZINC000095548080 KH Annotated Mild O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3ccc(Cl)cc3)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000095548319 KH 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)C2CC2)CC1 ZINC000095548584 KH Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)C[C@@]2(O)[C@H]1[C@@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C3=O)[C@@H]2OC(=O)c1ccccc1 ZINC000095548816 KH Annotated Anodyne 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(=O)c5ccccc5)[C@](C)(OC(C)=O)C[C@@H]24)[C@@H]3OC(C)=O)[C@H]1OC(C)=O ZINC000095548822 KH Annotated Mild CC(=O)OC/C1=C/[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000095548900 KH Annotated Anodyne COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OC(C)=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000095548965 KH Annotated Anodyne COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OC(C)=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000095548966 KH Annotated Anodyne CCCC(=O)c1ccc2c(c1)/C(=C1\C(=O)N([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccc(Br)cc31)C(=O)N2 ZINC000095549000 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)[C@@H](O)[C@@]34C[C@H](C(C)(C)OC(C)=O)[C@@H](C[C@@H](C)[C@@H]3[C@@]12C)O4 ZINC000095549009 KH Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCNC(=O)c4cn5c6c(c(N7CCN(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)cn1c23 ZINC000095549127 KH Annotated Anodyne CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)C(C)C)[C@@]2(OC(C)=O)C[C@@]1(C)OC(=O)C(C)C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=C[C@H]4OC(C)=O ZINC000095549491 KH 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@@]1(C)OC(C)=O)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=C[C@H]4OC(C)=O ZINC000095549507 KH Annotated Anodyne Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCOCCOCCOCCOCCOCCN)c2)cc1 ZINC000095549515 KH 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(=O)c4ccccc4)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(C)=O ZINC000095549556 KH Annotated Mild COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OS(=O)(=O)O)c(OC)cc4c23)cc1OS(=O)(=O)O ZINC000095549770 KH Annotated Bother C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000095549873 KH Annotated Mild Cc1cc(O)c2cnncc3c(O)cc(C)c4c(=O)oc5c(CO)c(O)c(C(=O)O)c(cnncc6c(C(=O)O)c(O)c(CO)c7oc(=O)c1c2oc67)c5oc34 ZINC000095550140 KH Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1 ZINC000095550848 KH Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@H](O)[C@H](C)O1 ZINC000095550996 KH Annotated Clean CCCCCCCCCCNC(=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 ZINC000095551009 KH Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1 ZINC000095551032 KH Annotated Clean CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(=O)c3cccnc3)[C@]3(C)OC[C@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@H]43)[C@H](OC(C)=O)[C@@H]12 ZINC000095551497 KH Annotated Anodyne CC(=O)O[C@H]1[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]2O[C@]3(COC(C)(C)O[C@H]12)O[C@H](COC(=O)/C=C/c1ccccc1)[C@@H](OC(C)=O)[C@@H]3OC(=O)/C=C/c1ccccc1 ZINC000095551718 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)C/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000095551832 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)C/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000095551833 KH Annotated Anodyne CN(C)CCn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O ZINC000095552072 KH Annotated Anodyne CCN(CC)CC(=O)NCc1cn(-c2c(Br)cc(Br)cc2Br)nn1 ZINC000095552371 KH Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)cc2c1 ZINC000095552423 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)cc2c1 ZINC000095552424 KH Annotated Reactive CN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)c(Cl)c32)CC1 ZINC000095552427 KH Annotated Anodyne CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)c(Cl)c32)CC1 ZINC000095552428 KH Annotated Anodyne CCC(O)(CC)[C@H]1C[C@@H](Nc2nc(NCC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O ZINC000095552473 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCOP(=O)(O)O)ccc32)cc1 ZINC000095552512 KH Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCOP(=O)(O)O)ccc32)cc1 ZINC000095552513 KH Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000095552549 KH Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000095552550 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095552765 KH Annotated Mild COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095552766 KH Annotated Mild C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2C2CCC(CO)CC2)c1 ZINC000095553348 KH Annotated Mild COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095553624 KH Annotated Reactive COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095553625 KH Annotated Reactive CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cc(OC)ccc1Cl ZINC000095553680 KH Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCO)ccc32)cc1 ZINC000095553712 KH Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCO)ccc32)cc1 ZINC000095553713 KH Annotated Mild COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000095553979 KH Annotated Mild COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC ZINC000095553980 KH Annotated Mild CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2C)CC1 ZINC000095553982 KH Annotated Anodyne Cc1nc(N)sc1CCCNC(=N)NC(=O)CCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C ZINC000095554298 KH Annotated Mild Cc1ccc(S(=O)(=O)N[C@@H]2CCN(c3nc(NCCc4cccc5ccccc45)nc(N[C@H]4CCCCNC4=O)n3)C2)cc1F ZINC000095554308 KH Annotated Anodyne NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCO)ccc2[nH]1)C[C@H]3COS(=O)(=O)Cc1ccccc1 ZINC000095554315 KH Annotated Mild NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCO)ccc2[nH]1)C[C@@H]3COS(=O)(=O)Cc1ccccc1 ZINC000095554316 KH Annotated Mild COc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C(C)=O)CC4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1 ZINC000095554598 KH Annotated Clean COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1 ZINC000095554816 KH Annotated Mild O=C(NCCC[C@](NC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(F)F)OCc1ccc([N+](=O)[O-])cc1 ZINC000095555401 KH Annotated Bother O=C(NCCC[C@@](NC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(F)F)OCc1ccc([N+](=O)[O-])cc1 ZINC000095555402 KH Annotated Bother CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000095555420 KH Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)cc2c1 ZINC000095555421 KH Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095556795 KH Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095556796 KH Annotated Mild O=C(NCCC[C@](NC(=O)OCc1ccc([N+](=O)[O-])cc1F)(C(=O)O)C(F)F)OCc1ccc([N+](=O)[O-])cc1F ZINC000095557094 KH Annotated Bother O=C(NCCC[C@@](NC(=O)OCc1ccc([N+](=O)[O-])cc1F)(C(=O)O)C(F)F)OCc1ccc([N+](=O)[O-])cc1F ZINC000095557095 KH Annotated Bother O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@@H](COS(=O)(=O)Cc2ccccc2)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000095557548 KH Annotated Mild O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@H](COS(=O)(=O)Cc2ccccc2)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000095557549 KH Annotated Mild COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1 ZINC000095557832 KH Annotated Anodyne Cn1c(C(=O)NN2C(=O)CCS[C@H]2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br ZINC000095557886 KH Annotated Bother Cn1c(C(=O)NN2C(=O)CCS[C@@H]2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br ZINC000095557887 KH Annotated Bother CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(Cl)nc(N)nc21)OCOC(=O)C(C)(C)C ZINC000095558273 KH Annotated Anodyne COc1ccc([C@@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1 ZINC000095558987 KH Annotated Anodyne COc1ccc([C@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1 ZINC000095558988 KH Annotated Anodyne Cc1cc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c(C)cc1C(N)=O ZINC000095559432 KH Annotated Anodyne CS(=O)(=O)N1CC=C(c2cc3c(cn2)O[C@@H](C2CCN(c4ncc(C(F)(F)F)cc4F)CC2)C3)CC1 ZINC000095559440 KH Annotated Anodyne C[C@@]1(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)Cc2cc(C3=CCN(S(C)(=O)=O)CC3)ncc2O1 ZINC000095559594 KH Annotated Anodyne CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000095560120 KH Annotated Bother COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560284 KH Annotated Mild COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560285 KH Annotated Mild COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560286 KH Annotated Mild 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([C@H]7CCNC7=O)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000095560291 KH Annotated Anodyne COC(=O)c1nc(-c2cn(-c3ccc4ccc5cccc6ccc3c4c56)nn2)n(COCCOC(C)=O)n1 ZINC000095560468 KH Annotated Bother COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)Cc1ccnc(C#N)c1 ZINC000095560545 KH Annotated Mild COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)Cc1ccnc(C#N)c1 ZINC000095560546 KH Annotated Mild Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(N6CCN(C)CC6)cc5F)nc34)CC2)no1 ZINC000095560582 KH Annotated Anodyne C[N+](C)(C)[C@H](CCOc1c(Br)cc(Br)cc1I)C(=O)O ZINC000095561037 KH Annotated Mild COc1ccc([C@@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 ZINC000095561091 KH Annotated Clean COc1ccc([C@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 ZINC000095561092 KH Annotated Clean NC(=O)c1ccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NC3CCCC3)cn2)cc1NCC1CC1 ZINC000095561472 KH Annotated Anodyne COC(=O)c1nc(-c2cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn2)n(COCCOC(C)=O)n1 ZINC000095561599 KH Annotated Bother CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(NC3CC3)nc(N)nc21)OCOC(=O)C(C)(C)C ZINC000095561623 KH Annotated Anodyne Cc1cc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)cc3)cn2)c(C)cc1C(N)=O ZINC000095561890 KH Annotated Clean COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)O ZINC000095561989 KH Annotated Anodyne COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1[C@H](C)[C@H]1C(=O)O ZINC000095561990 KH Annotated Anodyne Cc1ncc(-c2cccc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)c2)s1 ZINC000095561991 KH Annotated Anodyne Cc1cc(C(N)=O)c(NCC2CC2)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2c1ccc(C(=O)C2CC2)cn1 ZINC000095562243 KH Annotated Anodyne COc1ccc([C@@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O ZINC000095562354 KH Annotated Anodyne COc1ccc([C@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O ZINC000095562355 KH Annotated Anodyne N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F ZINC000095562545 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC(C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095563126 KH Annotated Mild CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccco6)nn45)c3n2)CC1 ZINC000095564268 KH Annotated Anodyne COC(=O)c1nc(-c2cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn2)nn1COCCOC(C)=O ZINC000095564304 KH Annotated Bother CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000095564624 KH Annotated Anodyne NCCCNCCCCNCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 ZINC000095564778 KH Annotated Mild NCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 ZINC000095564779 KH Annotated Mild 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(C(C)(C)C)cc1 ZINC000095565646 KH Annotated Anodyne COc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)C2=O)cc1 ZINC000095565767 KH Annotated Anodyne COc1ccc(-c2cc(-c3ncc(CN4C[C@H](C)O[C@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O ZINC000095565915 KH Annotated Anodyne C[C@@H]1[C@H](N2C(=O)CS[C@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000095565952 KH Annotated Anodyne C[C@@H]1[C@@H](N2C(=O)CS[C@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000095565954 KH Annotated Anodyne COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000095565981 KH 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(OC(F)(F)F)cc1 ZINC000095566150 KH 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)C2CC2)CC1 ZINC000095566434 KH 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)C2CC2)CC1 ZINC000095566435 KH Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000095566436 KH 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]2CC(C)C)cc1 ZINC000095566620 KH Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 ZINC000095566669 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095566690 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000095566695 KH Annotated Anodyne CCOC(=O)C1=CC[C@@H](c2cc(OC)c(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC ZINC000095566708 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095566729 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095566769 KH Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095566777 KH Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccccc3)C2=O)CC1 ZINC000095566838 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095566953 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCc2ccccc2C1 ZINC000095566959 KH Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000095567008 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000095567018 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000095567039 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000095567040 KH Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCC1CCCCC1 ZINC000095567079 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095567092 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095567093 KH 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)N1CC1CCCCC1 ZINC000095567135 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H](CO)[C@H]2O3)c1 ZINC000095567153 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095567180 KH Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000095567211 KH Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000095567212 KH 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(CCc2ccccc2)C(=O)C1=O ZINC000095567247 KH Annotated Anodyne C[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3C(N)=O)ccc2S1(=O)=O ZINC000095567275 KH Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000095567327 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095567346 KH Annotated Anodyne COC(=O)[C@@]1(C(C)C)N=C(c2cc(OC)c(OC)c(OC)c2)[C@]2(O1)C(=O)N(C)c1ccc(Cl)cc12 ZINC000095567470 KH Annotated Anodyne C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095567491 KH Annotated Anodyne C[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095567617 KH Annotated Anodyne COC(=O)[C@@]1(C(C)C)N=C(c2cc(OC)c(OC)c(OC)c2)[C@]2(O1)C(=O)N(C)c1ccc(Br)cc12 ZINC000095567646 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095567655 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095567664 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O ZINC000095567726 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095567760 KH Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095567761 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095567870 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095567878 KH Annotated Anodyne C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3C(N)=O)ccc2S1(=O)=O ZINC000095568040 KH 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(CC2CCCCC2)C(=O)C1=O ZINC000095568052 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095568086 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000095568089 KH Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000095568090 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O ZINC000095568146 KH Annotated Anodyne CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O ZINC000095568204 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095568320 KH Annotated Anodyne C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095568556 KH Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCC1CCCCC1 ZINC000095568619 KH Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCCNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000095568679 KH Annotated Anodyne COc1ccc(CCN2C(=O)COc3ccccc3[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000095568725 KH Annotated Anodyne COc1ccc(CCN2C(=O)COc3ccccc3[C@@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000095568726 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095568769 KH Annotated Anodyne CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000095568770 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095568798 KH Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(Br)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000095569076 KH Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(Br)c4)n2)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000095569077 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095569126 KH Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O ZINC000095569136 KH Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095569139 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095569152 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000095569257 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095569339 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095569346 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095569381 KH Annotated Anodyne C[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095569394 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095569402 KH Annotated Mild C[C@@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095569418 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095569434 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095569449 KH Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095569544 KH Annotated Anodyne CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2Cl)[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000095569569 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095569605 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)NCc2ccccc2F)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000095569614 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000095569637 KH Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095569763 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095569937 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095569948 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095570047 KH Annotated Mild CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccccc3C)[C@H]2c2ccc(Cl)cc2)[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000095570089 KH Annotated Anodyne C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O ZINC000095570149 KH 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]2CC(C)C)cc1 ZINC000095570204 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095570228 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095570276 KH Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095570359 KH Annotated Mild CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095570413 KH Annotated Anodyne O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)C1=O ZINC000095570442 KH Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](CC(C)C)N(CCc2ccccc2)C(=O)C1=O ZINC000095570548 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095570558 KH Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000095570649 KH Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000095570650 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095570665 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095570715 KH Annotated Mild O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000095570753 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095570762 KH Annotated Anodyne C[C@@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3C(N)=O)ccc2S1(=O)=O ZINC000095570892 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095570950 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095570993 KH Annotated Anodyne CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095571007 KH Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095571008 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)CC2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095571034 KH Annotated Anodyne CN(Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1 ZINC000095571053 KH Annotated Anodyne CN(Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1 ZINC000095571054 KH Annotated Anodyne C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095571108 KH Annotated Anodyne C[C@@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O ZINC000095571184 KH Annotated Anodyne CC(C)NC(=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO ZINC000095571293 KH Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095571393 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095571407 KH Annotated Mild O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095571517 KH Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NCc2ccccc2)[C@H](OC(=O)NCc2ccccc2)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000095571534 KH Annotated Mild CC(C)C[C@@H]1NC(=O)CN(Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCCN)NC(=O)CN(CCCCN)NC(=O)CN(Cc2ccc(-c3ccccc3)cc2)NC1=O ZINC000095572119 KH Annotated Anodyne CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC(C)(C)S(=O)(=O)N2C)C(=O)NCC(C)C ZINC000095572172 KH 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]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095572407 KH Annotated Anodyne CN(C)CCNc1nc2c(I)c(I)c(I)c(I)c2[nH]1 ZINC000095572613 KH Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(F)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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095572731 KH Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000095573088 KH Annotated Anodyne CSc1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc(Nc3ccccc3)n(-c3ccccc3)c(=O)c12 ZINC000095573787 KH Annotated Anodyne COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000095573953 KH Annotated Mild COc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCCCn2cnc3cncnc32)OCO4)cc(OC)c1OC ZINC000095574712 KH Annotated Reactive C[S@@](=O)c1cc(F)c(NC(=O)C2=NOC3(CCN(c4nc(-c5ccccc5)no4)CC3)C2)cc1F ZINC000095575212 KH Annotated Anodyne C[S@](=O)c1cc(F)c(NC(=O)C2=NOC3(CCN(c4nc(-c5ccccc5)no4)CC3)C2)cc1F ZINC000095575213 KH Annotated Anodyne COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000095575278 KH Annotated Mild COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)(O)O)C[C@@H]3C(=O)O)c2c1 ZINC000095576155 KH Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095576287 KH Annotated Anodyne N#CCOc1ccc2c(c1)c(NC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]31)cn2C(N)=O ZINC000095576312 KH Annotated Mild 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(=O)[C@@H](C)/C=C/C1(C)C ZINC000095577040 KH Annotated Anodyne Cc1c([C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095577224 KH Annotated Clean Cc1c([C@@H](N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095577225 KH Annotated Clean CS(=O)(=O)N(Cc1ccc(/C=C2/C(=O)NC(=O)N=C2O)cc1)C1CCN(C(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1 ZINC000095577439 KH Annotated Clean 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095577455 KH Annotated Mild Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O ZINC000095577523 KH Annotated Anodyne COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)(O)O)C[C@@H]3C(=O)O)c2c1 ZINC000095578484 KH Annotated Anodyne COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN3CCC3)c(Cl)c2)cc1 ZINC000095579073 KH Annotated Mild COC(=O)c1c(Cc2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2)c(=O)c2cccnc2n1-c1ccccc1 ZINC000095579952 KH Annotated Anodyne CCNCC(=O)Nc1c(C)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl ZINC000095580324 KH Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)n1 ZINC000095580805 KH Annotated Mild O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)O)c2)n1CCCn1cc(Cn2c(-c3cccc(OS(=O)(=O)O)c3)nc3ccccc3c2=O)nn1 ZINC000095581196 KH Annotated Anodyne N#C[C@@H](C(=O)NCc1cccc(OCCN2CCOCC2)c1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000095581828 KH Annotated Mild N#C[C@H](C(=O)NCc1cccc(OCCN2CCOCC2)c1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000095581829 KH Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1 ZINC000095581892 KH Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1CCO ZINC000095582012 KH Annotated Mild CNC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000095582180 KH Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1 ZINC000095582635 KH Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(I)cc1-c1ccn[nH]1 ZINC000095582857 KH Annotated Mild O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1 ZINC000095582991 KH Annotated Anodyne COc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000095583092 KH Annotated Mild COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000095583093 KH Annotated Mild COc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000095583094 KH Annotated Mild COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000095583095 KH Annotated Mild COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)ccc1Cl ZINC000095583755 KH Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCNCC2)ncn1 ZINC000095583945 KH Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-n2cc(COC(=O)C(F)(F)F)cn2)cc1 ZINC000095584816 KH Annotated Mild N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1 ZINC000095585240 KH Annotated Mild CN(C)C(=O)Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095585619 KH Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1 ZINC000095585711 KH Annotated Mild COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](C)N ZINC000095586357 KH Annotated Anodyne CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@H](N)C5)cc(C(=O)O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl ZINC000095586423 KH Annotated Anodyne Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]12C(=O)Nc1ccccc12 ZINC000095586626 KH Annotated Mild COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(N)cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095586816 KH Annotated Mild Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC[C@H](O)CO)cc2)c(=O)n1C ZINC000095586861 KH Annotated Anodyne Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC[C@@H](O)CO)cc2)c(=O)n1C ZINC000095586862 KH Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CN1c1ccc(N2CCOCC2)c(F)c1 ZINC000095587035 KH Annotated Anodyne CN1C(=O)[C@@]2(c3cc(F)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095587044 KH Annotated Mild COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CCCCN ZINC000095587109 KH Annotated Anodyne CS(=O)(=O)n1c(CN2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(Br)ccc21 ZINC000095587163 KH Annotated Anodyne CS(=O)(=O)n1c(CN2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(Br)ccc21 ZINC000095587164 KH Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H](O)c1cc(O)c(-c3c(O)cc4cc5c(c(O)c4c3O)C(=O)C[C@@](C)(O)C5)c(O)c1C2=O ZINC000095587253 KH Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H](O)c1cc(O)c(-c3c(O)cc4cc5c(c(O)c4c3O)C(=O)C[C@](C)(O)C5)c(O)c1C2=O ZINC000095587254 KH Annotated Anodyne Cc1cc(O)c2c(c1)[C@H](O)c1cc(O)c(-c3c(O)cc4cc5c(c(O)c4c3O)C(=O)C[C@@](C)(O)C5)c(O)c1C2=O ZINC000095587255 KH Annotated Anodyne Cc1cc(O)c2c(c1)[C@H](O)c1cc(O)c(-c3c(O)cc4cc5c(c(O)c4c3O)C(=O)C[C@](C)(O)C5)c(O)c1C2=O ZINC000095587256 KH Annotated Anodyne CCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095587327 KH Annotated Mild COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2c(O)c4c(cc2c1O)C[C@](C)(O)CC4=O)C(=O)C[C@@](C)(O)C3 ZINC000095587467 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2c(O)c4c(cc2c1O)C[C@](C)(O)CC4=O)C(=O)C[C@](C)(O)C3 ZINC000095587468 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2c(O)c4c(cc2c1O)C[C@@](C)(O)CC4=O)C(=O)C[C@@](C)(O)C3 ZINC000095587469 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2c(O)c4c(cc2c1O)C[C@@](C)(O)CC4=O)C(=O)C[C@](C)(O)C3 ZINC000095587470 KH Annotated Anodyne CC(C)=CC[C@@]12OC[C@@H]3[C@@H](COC(=O)Cc4ccccc4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000095587522 KH Annotated Mild C[C@@]1(O)CC(=O)c2c(cc3c(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)C[C@@](C)(O)C6)c(O)cc3c2O)C1 ZINC000095587951 KH Annotated Anodyne C[C@@]1(O)CC(=O)c2c(cc3c(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c(O)cc3c2O)C1 ZINC000095587952 KH Annotated Anodyne C[C@@]1(O)CC(=O)c2c(cc3cc(O)c(-c4c(O)cc5c(O)c6c(cc5c4O)C[C@@](C)(O)CC6=O)c(O)c3c2O)C1 ZINC000095587953 KH Annotated Anodyne C[C@]1(O)CC(=O)c2c(cc3c(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c(O)cc3c2O)C1 ZINC000095587954 KH Annotated Anodyne CC(=O)OC[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc(O)c(CC=C(C)C)c4O[C@]123 ZINC000095588223 KH Annotated Mild CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCOCC4)[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O ZINC000095588258 KH Annotated Mild COc1ccc([C@H]2[C@H](c3ccc(NC(=O)[C@@H](N)CCCCN)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000095588317 KH Annotated Anodyne CN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095588322 KH Annotated Mild CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCOCC4)[C@@H](C=C4C(=O)c5c(cc6c(c5O)C=CC(C)(C)O6)O[C@]431)C2=O ZINC000095588574 KH Annotated Mild CS(=O)(=O)n1c(CN2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(Cl)ccc21 ZINC000095588615 KH Annotated Anodyne CS(=O)(=O)n1c(CN2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(Cl)ccc21 ZINC000095588616 KH Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccccn4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095589216 KH Annotated Mild COc1ccc([C@H]2[C@H](c3ccc(NC(=O)[C@H](C)N)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000095589337 KH Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4cccn4C)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095589844 KH Annotated Mild COc1ccc([C@H]2[C@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O ZINC000095590009 KH Annotated Anodyne Cc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]12C(=O)Nc1ccccc12 ZINC000095590420 KH Annotated Mild Cc1cn([C@H]2CCCN(S(=O)(=O)c3cccc(Oc4ccc(Cl)c(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095590574 KH Annotated Anodyne 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@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000095590648 KH 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@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000095590649 KH 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@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000095590650 KH 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@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000095590651 KH Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3c(O)cc4c(O)c5c(cc4c3O)C[C@](C)(O)CC5=O)c(O)c1C2=O ZINC000095590756 KH Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3c(O)cc4c(O)c5c(cc4c3O)C[C@@](C)(O)CC5=O)c(O)c1C2=O ZINC000095590757 KH Annotated Clean CN1CCN(c2ccc(CNC[C@H]3CCC[C@@H](CNCc4ccc(N5CCN(C)CC5)cc4)C3)cc2)CC1 ZINC000095590784 KH Annotated Clean CN1CCN(c2ccc(CNC[C@H]3CCC[C@H](CNCc4ccc(N5CCN(C)CC5)cc4)C3)cc2)CC1 ZINC000095590785 KH Annotated Clean CN1CCN(c2ccc(CNC[C@@H]3CCC[C@@H](CNCc4ccc(N5CCN(C)CC5)cc4)C3)cc2)CC1 ZINC000095590786 KH Annotated Clean C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000095591084 KH Annotated Mild C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12 ZINC000095591085 KH Annotated Mild O=C1O[C@@H](CNS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)CN1c1ccc(N2CCSCC2)c(F)c1 ZINC000095591108 KH Annotated Anodyne CCOC(=O)CN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095591157 KH Annotated Mild C#CCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095591832 KH Annotated Mild CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000095591988 KH Annotated Mild Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4ccc(Cl)c(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095592284 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2cc4c(c(O)c2c1O)C(=O)C[C@@](C)(O)C4)C(=O)C[C@@](C)(O)C3 ZINC000095592415 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2cc4c(c(O)c2c1O)C(=O)C[C@](C)(O)C4)C(=O)C[C@@](C)(O)C3 ZINC000095592416 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2cc4c(c(O)c2c1O)C(=O)C[C@@](C)(O)C4)C(=O)C[C@](C)(O)C3 ZINC000095592417 KH Annotated Anodyne COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2cc4c(c(O)c2c1O)C(=O)C[C@](C)(O)C4)C(=O)C[C@](C)(O)C3 ZINC000095592418 KH Annotated Anodyne CC(=O)OC[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(cc(O)c(CC=C(C)C)c4O)O[C@]123 ZINC000095592783 KH Annotated Mild O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCSCC2)c(F)c1 ZINC000095592914 KH Annotated Anodyne Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C ZINC000095593219 KH Annotated Anodyne O=C(NCCc1cc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000095593557 KH Annotated Anodyne O=C(NCC1CCOCC1)c1nc(OS(=O)(=O)CCC(F)(F)F)ccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12 ZINC000095593689 KH Annotated Anodyne COC[C@@H]1Oc2ccc([C@H]3Oc4cc(OC)cc(OC)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(OC)c(OC)c1 ZINC000095593871 KH Annotated Anodyne CC[C@]1(NC(N)=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 ZINC000095594209 KH Annotated Anodyne O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc(O)cn3)CC2)C1 ZINC000095595173 KH Annotated Anodyne CC[C@]1(NC=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 ZINC000095595258 KH Annotated Anodyne COc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 ZINC000095595285 KH Annotated Anodyne CC[C@H](C)[C@H](OCc1ccccc1)[C@@H]1[C@@H](C(=O)NCCCCC(=O)O)N[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000095595313 KH Annotated Bother O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H](NS(=O)(=O)C3CC3)C[C@@H]1CO2 ZINC000095595559 KH Annotated Mild CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O ZINC000095595804 KH Annotated Mild NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCSCC2)C1 ZINC000095595855 KH Annotated Mild O=C(CNc1ccnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1 ZINC000095595861 KH 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)NCCCC(=O)O ZINC000095595943 KH Annotated Bother CN(C)C(=O)CCCCCCCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000095596131 KH Annotated Anodyne CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1cccc(N(C)C)c1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1ncc(-c2ccccc2)s1 ZINC000095596593 KH Annotated Anodyne CC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)OC(C)(C)C ZINC000095597275 KH Annotated Mild CC[C@]1(N)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 ZINC000095598244 KH 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)CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095598269 KH Annotated Anodyne COc1ccc(CN2CCC[C@]3(N[C@H](c4ccccc4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)C2=O)cc1 ZINC000095598682 KH Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095598709 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095598828 KH Annotated Mild O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095598843 KH Annotated Anodyne COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CCCCC2)C(=O)c2cc3ccccc3oc2=O)[C@@H]1O ZINC000095598874 KH Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000095598888 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095598895 KH Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(Br)c4)n2)[C@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000095598896 KH Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(Br)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000095598897 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095598916 KH Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095598941 KH Annotated Mild COC(=O)[C@@]12C[C@@H](CC(=O)N3CCSCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2 ZINC000095598958 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095599052 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095599072 KH Annotated Mild O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095599135 KH Annotated Anodyne CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095599150 KH Annotated Mild COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095599159 KH Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 ZINC000095599217 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095599219 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095599220 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095599236 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095599309 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095599310 KH Annotated Mild CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(CC)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]2C1 ZINC000095599412 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095599424 KH Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095599452 KH Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000095599515 KH Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 ZINC000095599605 KH Annotated Anodyne CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc3c(c2)OCO3)C1=O ZINC000095599654 KH Annotated Anodyne 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]2c2ccccc2)cc1 ZINC000095599698 KH Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@H](OC(=O)NCc2ccc(OC)c(OC)c2)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000095599704 KH Annotated Mild Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@@H]32)c1 ZINC000095599772 KH 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]2Cc2ccc(O)cc2)cc1 ZINC000095599798 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095599807 KH 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)N1CCc1ccccc1 ZINC000095599872 KH Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(F)cc1 ZINC000095599879 KH Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(F)cc1 ZINC000095599880 KH Annotated Anodyne CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599907 KH Annotated Mild O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095599911 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095599953 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095599979 KH 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]2Cc2ccc(O)cc2)cc1 ZINC000095599993 KH Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000095600013 KH Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095600184 KH Annotated Anodyne CCS(=O)(=O)N1Cc2cc(C(=O)NCC3CC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO ZINC000095600195 KH Annotated Anodyne COc1cccc(S(=O)(=O)N2CC3(CN(C(=O)Nc4cccc(F)c4)[C@@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)c1 ZINC000095600214 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095600260 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095600268 KH Annotated Mild CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095600339 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 ZINC000095600381 KH Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095600394 KH Annotated Mild Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095600437 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095600495 KH Annotated Mild CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095600502 KH Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 ZINC000095600508 KH 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]2Cc2ccc(O)cc2)cc1 ZINC000095600530 KH Annotated Anodyne CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000095600552 KH Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095600562 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095600575 KH Annotated Mild COc1cccc(S(=O)(=O)N2CC3(CN(C(=O)Nc4cccc(F)c4)[C@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)c1 ZINC000095600627 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095600630 KH Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000095600639 KH Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 ZINC000095600661 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095600668 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095600683 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095600734 KH Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000095600832 KH Annotated Anodyne CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@H]2C1 ZINC000095600834 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095600885 KH Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(CCC3=CCCCC3)C2=O)CC1 ZINC000095600973 KH Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5cccnc5)c4)n2)[C@@H](CCO)N(C(=O)CC2CC2)C3)CC1 ZINC000095600976 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095601008 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095601286 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095601292 KH Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2 ZINC000095601298 KH Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@H]32)c1 ZINC000095601338 KH 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(CCc2ccccc2)C(=O)C1=O ZINC000095601359 KH 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(Cc2ccc3c(c2)OCO3)C1=O ZINC000095601591 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095601602 KH Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095601619 KH Annotated Anodyne CCN1C(=O)[C@H]2CC(=O)[C@@H]3[C@@H](CN(S(=O)(=O)c4ccc(C)cc4)[C@H]3c3cccc4ccccc34)[C@H]2C1=O ZINC000095601682 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095601683 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 ZINC000095601697 KH Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095601701 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095601719 KH Annotated Mild CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000095601940 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095601959 KH Annotated Mild CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O ZINC000095601998 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095602030 KH Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2 ZINC000095602031 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095602032 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095602056 KH Annotated Mild O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000095602292 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095602331 KH Annotated Mild CC(C)(C)OC(=O)N1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095602407 KH Annotated Anodyne CC(C)(C)OC(=O)N1CCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095602408 KH Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095602687 KH Annotated Mild CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2Cl)[C@H]2C(=O)N(C)C(=O)[C@H]2C1 ZINC000095602690 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2 ZINC000095602772 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095603001 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095603031 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2ccccc2)C1 ZINC000095603044 KH Annotated Anodyne C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095603097 KH Annotated Mild O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095603121 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095603122 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095603128 KH 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(CCc2ccccc2)C(=O)C1=O ZINC000095603372 KH Annotated Anodyne C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000095603381 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095603404 KH Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095603424 KH Annotated Anodyne CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000095603684 KH Annotated Bother CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000095603685 KH Annotated Bother C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095603699 KH Annotated Mild O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000095603725 KH Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2 ZINC000095603744 KH Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000095603796 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095603801 KH Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)Nc2c(C)noc2C)[C@H](OC(=O)Nc2c(C)noc2C)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000095603803 KH Annotated Mild COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095604072 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095604259 KH Annotated Anodyne COc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C#Cc5ccc(F)cc5)cc4[C@H]32)c1 ZINC000095604260 KH Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095604299 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095604318 KH Annotated Mild 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)N1CCc1ccccc1 ZINC000095604532 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 ZINC000095604537 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095604539 KH Annotated Mild COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2 ZINC000095604556 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095604811 KH Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000095604873 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095604874 KH Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCC1CCCCC1 ZINC000095604888 KH Annotated Anodyne CC(C)C[C@@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1Cc1ccccc1 ZINC000095604890 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095604909 KH Annotated Anodyne CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12 ZINC000095604944 KH Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095605112 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095605180 KH Annotated Mild CN(Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1)[C@@H]1CN(Cc2cn(Cc3cccc(C(F)(F)F)c3)nn2)S(=O)(=O)C1 ZINC000095605187 KH Annotated Anodyne CN(Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1)[C@H]1CN(Cc2cn(Cc3cccc(C(F)(F)F)c3)nn2)S(=O)(=O)C1 ZINC000095605188 KH Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 ZINC000095605207 KH Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000095605379 KH Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000095605380 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2ccccc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095605559 KH Annotated Mild COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 ZINC000095605682 KH 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(CCc2ccccc2)C(=O)C1=O ZINC000095605714 KH Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)C1=O ZINC000095605751 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095605757 KH Annotated Mild COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O ZINC000095605821 KH Annotated Anodyne COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O ZINC000095605822 KH Annotated Anodyne CC(C)(C)NC(=O)c1c(OC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)ccc2ccccc12 ZINC000095606434 KH 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\OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095606851 KH 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\OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095606852 KH Annotated Mild COc1ccc(/C=N\[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](/N=C/c4ccc(OC)cc4)C[C@H]3/N=C/c3ccc(OC)cc3)O[C@H](C/N=C/c3ccc(OC)cc3)[C@@H](O)[C@@H]2O)cc1 ZINC000095606998 KH Annotated Mild COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H](O)[C@@H](CO)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000095607036 KH Annotated Reactive O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)C[C@H]1/C=C/Br ZINC000095607317 KH Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000095607395 KH Annotated Bother CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCCOCCCc1ccc(O)c(C(N)=O)c1 ZINC000095607634 KH Annotated Mild CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCCOCCOCCCc1ccc(O)c(C(N)=O)c1 ZINC000095607649 KH Annotated Mild Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1 ZINC000095608044 KH Annotated Anodyne NC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(N)=O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(N)=O)cc3)[C@H]3C=C[C@@H](N3)/C(c3ccc(C(N)=O)cc3)=C3/C=CC2=N3)cc1 ZINC000095608124 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@H]1C[C@@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000095608135 KH Annotated Clean CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)NCCC(=O)O)[C@@H](C)CC)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000095608155 KH Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)NCCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000095608156 KH Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3cccc(Cl)c3)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000095608161 KH Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095608888 KH Annotated Clean CN(Cc1ccccn1)C(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2[C@H](C(=O)N(C)Cc3ccccn3)C2(C)C)C1(C)C ZINC000095609557 KH 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@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 ZINC000095610221 KH 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](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 ZINC000095610506 KH 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](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 ZINC000095610507 KH 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](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 ZINC000095610508 KH 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](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 ZINC000095610509 KH Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCCCNC[C@H](O)COC[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000095610801 KH Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2cc3cccc(Cl)c3o2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000095610916 KH 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)CCCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611068 KH 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)CCCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611069 KH Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3ccc(F)c(F)c3F)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000095611232 KH 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(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000095612133 KH 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](O)[C@]1(O)C(=O)OC)[C@H]2C(=O)OC ZINC000095612328 KH 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](O)[C@]1(O)C(=O)OC)[C@H]2C(=O)OC ZINC000095612329 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000095612500 KH Annotated Anodyne O=C(N[C@H]1CCOC[C@H]1O)[C@H](Cc1nnc(-c2ccccc2)o1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000095612513 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612561 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612562 KH Annotated Anodyne Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCN(C)CC4)c3Cl)c2n1 ZINC000095612677 KH Annotated Bother Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1 ZINC000095612699 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000095612721 KH Annotated Anodyne CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000095612849 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095612916 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095612917 KH 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\c2ccc3nccnc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095612960 KH 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\c2ccc3nccnc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095612961 KH Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000095612968 KH Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000095613196 KH Annotated Bother 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(CC=C(C)C)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095613406 KH Annotated Anodyne CC/C=C/CN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C ZINC000095613425 KH Annotated Anodyne O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)C[C@@H]1/C=C/Br ZINC000095613584 KH Annotated Anodyne C[C@](O)(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000095613805 KH 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/OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@H]1CO ZINC000095614304 KH 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/OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/[C@@H]1CO ZINC000095614305 KH Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(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 ZINC000095614497 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000095614498 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000095614499 KH Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000095614500 KH 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@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 ZINC000095614675 KH Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095614766 KH Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095614767 KH Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2Cc3sccc3S2(=O)=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000095614905 KH Annotated Mild CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCCCNC[C@H](O)COC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000095615039 KH Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000095615058 KH Annotated Anodyne CC(C)C[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]2CSSC[C@@H](NC(=O)c3csc1n3)C1=N[C@H](C(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N2)[C@@H](C)O1 ZINC000095615076 KH Annotated Reactive 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@@H]4[C@]5(CC[C@@]4(C)[C@]23C)O[C@@H]([C@H](O)C(C)(C)O)C[C@@H]5C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095615086 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)CNC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095615185 KH Annotated Reactive C=CCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2 ZINC000095615210 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2 ZINC000095615211 KH 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(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095615367 KH Annotated Mild COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000095615605 KH Annotated Anodyne CC(=O)NCC(=O)O[C@H]1CC2=C([C@H](C)C[C@H](OC(=O)CNC(C)=O)[C@@H](OC(=O)CNC(C)=O)C(C)(C)O)CC[C@]2(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12 ZINC000095615633 KH Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)n1 ZINC000095615740 KH Annotated Anodyne C=CCNC(=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 ZINC000095615842 KH 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]3CCC4=C([C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)CC[C@@]4(C)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095615861 KH 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@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095615889 KH 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(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095615942 KH Annotated Mild CC(C)C[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]2CSSC[C@@H](NC(=O)c3csc1n3)C1=N[C@H](C(=O)N[C@H](CC(C)C)c3nc(cs3)C(=O)N2)[C@@H](C)O1 ZINC000095615956 KH Annotated Reactive CNC[C@H](O)c1cc(Br)c(OCCCNC(=O)C2=NO[C@@]3(CC(Br)=C(OC)C(Br)=CO3)[C@H]2O)c(Br)c1 ZINC000095616074 KH Annotated Anodyne CNC[C@@H](O)c1cc(Br)c(OCCCNC(=O)C2=NO[C@@]3(CC(Br)=C(OC)C(Br)=CO3)[C@H]2O)c(Br)c1 ZINC000095616075 KH Annotated Anodyne C[C@](Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000095617432 KH Annotated Anodyne C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)[C@H](C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O ZINC000095619583 KH Annotated Anodyne in-man endogenous C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)[C@@H](C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O ZINC000095619584 KH Annotated Anodyne in-man endogenous C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c4C)[C@](C)(O)/C3=C/C=N/O ZINC000095627888 KH Annotated Mild COc1cc2cc(c1Cl)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000095627976 KH Annotated Anodyne in-vitro 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)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095628230 KH Annotated Anodyne COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)C(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O ZINC000095636034 KH Annotated Clean in-vitro O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095660935 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095660993 KH Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5cccnc5)c4)n2)[C@H](CCO)N(C(=O)CC2CC2)C3)CC1 ZINC000095661385 KH Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095661563 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1 ZINC000095661581 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2Cl)CC1 ZINC000095662013 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H]1CCCN1C ZINC000095662854 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095663188 KH Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095663202 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000095663260 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)CCN(C)C ZINC000095663532 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095663555 KH Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@H](CO)N2C ZINC000095663591 KH Annotated Mild COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095663595 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2ccccc2)C1 ZINC000095663698 KH Annotated Anodyne COc1cc(CN2CC3(CN(S(=O)(=O)c4cccc(F)c4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095663989 KH Annotated Anodyne COc1cc(CN2CC3(CN(S(=O)(=O)c4cccs4)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095664004 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(Cl)cc1)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095664117 KH Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(Cc1ccccc1Cl)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095664216 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)CC2CC2)C1 ZINC000095664369 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095664440 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095664543 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095664590 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095664758 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095664769 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095664852 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095665861 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095665863 KH Annotated Anodyne CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(Br)c3)c2[C@@H]1CCO ZINC000095665890 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(S(=O)(=O)c2ccccc2)C1 ZINC000095666007 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(S(=O)(=O)c2ccccc2)C1 ZINC000095666009 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095666361 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CCCC2)CC1 ZINC000095666562 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CCCC2)CC1 ZINC000095666615 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095666631 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095666633 KH Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095668816 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677680 KH Annotated Anodyne O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677682 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677684 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677686 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677687 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677688 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677689 KH Annotated Anodyne O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1 ZINC000095677690 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)CCN(C)C ZINC000095678692 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCN(C)C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O ZINC000095678693 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)CCN(C)C ZINC000095678694 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)CCN(C)C ZINC000095678695 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H]1CCCN1C ZINC000095679038 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H]1CCCN1C ZINC000095679039 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C ZINC000095679041 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@H]2CCCN2C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O ZINC000095679043 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O ZINC000095679045 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H]1CCCN1C ZINC000095679046 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C ZINC000095679047 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H]1CCCN1C ZINC000095679048 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C ZINC000095679049 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@H](C)CO2 ZINC000095679128 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 ZINC000095679143 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@H](C)CO2 ZINC000095679145 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 ZINC000095679147 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@H](C)CO2 ZINC000095679149 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 ZINC000095679151 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 ZINC000095679153 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCCC1)[C@H](C)CO2 ZINC000095679155 KH Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCCC1)[C@H](C)CO2 ZINC000095679157 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679242 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679243 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679244 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679245 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679246 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679247 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679248 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679249 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679323 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679325 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679326 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679327 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679328 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095679329 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679330 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095679333 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C ZINC000095679427 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C ZINC000095679450 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C ZINC000095680052 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C ZINC000095680054 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095680056 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C ZINC000095680058 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095680060 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095680062 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095680085 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(Cl)c2)C[C@H]1C ZINC000095680125 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C ZINC000095680126 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(S(=O)(=O)c2cccc(F)c2)C[C@H]1C ZINC000095680137 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095680140 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095680141 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095680143 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095680144 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095680146 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095680147 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095680148 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095680166 KH Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H]1C ZINC000095680194 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(S(=O)(=O)c2cccc(C)c2)C[C@H]1C ZINC000095680208 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccc(F)cc2)C[C@H]1C ZINC000095680238 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C ZINC000095680239 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C ZINC000095680240 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C ZINC000095680241 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C ZINC000095680243 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C ZINC000095680244 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C ZINC000095680246 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C ZINC000095680247 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C ZINC000095680248 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cc(-c3ccccc3)on1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680261 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095680277 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C ZINC000095680291 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680293 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680295 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680296 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680299 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680301 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680303 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680304 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680306 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1C(=O)O)[C@@H](C)CO2 ZINC000095680493 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C ZINC000095680638 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680642 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680644 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680646 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680648 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680650 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680652 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680653 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680655 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680723 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680725 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680726 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680727 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680728 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680730 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680732 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1C(=O)O)[C@H](C)CO2 ZINC000095680777 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1C(=O)O)[C@@H](C)CO2 ZINC000095680779 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1C(=O)O)[C@H](C)CO2 ZINC000095680781 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1C(=O)O)[C@H](C)CO2 ZINC000095680782 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1C(=O)O)[C@@H](C)CO2 ZINC000095680783 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1C(=O)O)[C@H](C)CO2 ZINC000095680784 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cc(F)ccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680853 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cc(F)ccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680854 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cc(F)ccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095680855 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cc(F)ccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680856 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cc(F)ccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680857 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cc(F)ccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680858 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C ZINC000095680869 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(S(=O)(=O)c2ccccc2)C[C@H]1C ZINC000095681079 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 ZINC000095686773 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 ZINC000095686774 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 ZINC000095686775 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 ZINC000095686776 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 ZINC000095686777 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 ZINC000095686778 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 ZINC000095686779 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 ZINC000095686780 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095686798 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095686863 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095686864 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095686865 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095686866 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095686867 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095686868 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095686869 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095686885 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095686886 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095686887 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095686888 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095686889 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095686890 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095686891 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095686892 KH Annotated Anodyne COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)C2CC2)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1 ZINC000095687036 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)NC1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095687134 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095687225 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687226 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687227 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687228 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095687229 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687230 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095687231 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095687232 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095687233 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095687234 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095687235 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095687236 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095687237 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095687238 KH Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H]1C ZINC000095687415 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095687446 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095687447 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095687448 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095687449 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095687450 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095687451 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095687452 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095687625 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687626 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687627 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687628 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095687629 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095687630 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C ZINC000095687631 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095687632 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1C(=O)O)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095688176 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1C(=O)O)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688177 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1C(=O)O)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688178 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1C(=O)O)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095688179 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095688526 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095688736 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(S(=O)(=O)c2cccc(F)c2)C[C@H]1C ZINC000095688850 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688886 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cc(-c3ccccc3)on1)[C@H](C)CO2 ZINC000095688938 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)Nc2ccccc2F)C[C@H]1C ZINC000095688977 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095689544 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095689846 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095689848 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095689850 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095689852 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095689853 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095689855 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095689857 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095689859 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095689941 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095689944 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095689946 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095689948 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095689950 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095689952 KH Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H]1C ZINC000095690197 KH Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H]1C ZINC000095690232 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095690785 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095690787 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095690789 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095690791 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095690794 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095690796 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095690798 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095690800 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C ZINC000095690827 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095690850 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095690859 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095690869 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095690927 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095690969 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C ZINC000095690997 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095691057 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095691060 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C ZINC000095691118 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095691162 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095691168 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C ZINC000095691187 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095691253 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095691299 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095691332 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C ZINC000095691357 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095691376 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C ZINC000095691413 KH Annotated Anodyne COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(Cc2cocn2)C[C@H](C)[C@H](OC)CN(C)C3=O)cc1 ZINC000095691432 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C ZINC000095691596 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C ZINC000095691684 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C ZINC000095691709 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C ZINC000095691731 KH Annotated Anodyne COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(Cc2cocn2)C[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1 ZINC000095691806 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C ZINC000095691818 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(Cl)c2)C[C@H]1C ZINC000095691938 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C ZINC000095691967 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C ZINC000095691991 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C ZINC000095692049 KH Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)NC1CCCCC1)[C@H](C)CO2 ZINC000095692051 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C ZINC000095692107 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095692140 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(S(=O)(=O)c2cccc(C)c2)C[C@H]1C ZINC000095692155 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cc(F)ccc1F)[C@H](C)CO2 ZINC000095692184 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cc(F)ccc1F)[C@@H](C)CO2 ZINC000095692220 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095692235 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095692250 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C ZINC000095692290 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cc(F)ccc1F)[C@H](C)CO2 ZINC000095692324 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C ZINC000095692326 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C ZINC000095692367 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cc(F)ccc1F)[C@@H](C)CO2 ZINC000095692373 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095692377 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095692385 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C ZINC000095692387 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cc(F)ccc1F)[C@@H](C)CO2 ZINC000095692399 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095692410 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095692450 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C ZINC000095692454 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C ZINC000095692517 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C ZINC000095692531 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C ZINC000095692550 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C ZINC000095692566 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cc(F)ccc1F)[C@H](C)CO2 ZINC000095692603 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C ZINC000095692620 KH Annotated Anodyne COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C2CC2)[C@H](C)CO3)cc1 ZINC000095692679 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cc(F)ccc1F)[C@H](C)CO2 ZINC000095692692 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cc(F)ccc1F)[C@@H](C)CO2 ZINC000095692697 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C ZINC000095692704 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C ZINC000095692710 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095692718 KH Annotated Anodyne CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H]1C ZINC000095692791 KH Annotated Anodyne CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H]1C ZINC000095692869 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095692909 KH Annotated Anodyne CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H]1C ZINC000095692919 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095692967 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095692985 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095692989 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095692991 KH Annotated Anodyne CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H]1C ZINC000095693007 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095693021 KH Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H]1C ZINC000095693154 KH Annotated Anodyne CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H]1C ZINC000095693158 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095693165 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095693184 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095693185 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095693201 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095693281 KH Annotated Anodyne CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H]1C ZINC000095693282 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C ZINC000095693293 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C ZINC000095693340 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095693370 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095693394 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095693406 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095693412 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095693420 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C ZINC000095693486 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccccc2)C[C@H]1C ZINC000095693519 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095693555 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(S(=O)(=O)c2ccc(F)cc2)C[C@H]1C ZINC000095693571 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C ZINC000095693573 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095693595 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095693645 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C ZINC000095693690 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095693692 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095693703 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095693802 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C ZINC000095693810 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095693819 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095693825 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095693850 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095693877 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095693890 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095693953 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095693992 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095699285 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095699296 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095699451 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095699452 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095699453 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095699454 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095699455 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095699548 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095699549 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095699550 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095699551 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095699552 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095699553 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095699554 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095699954 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095699955 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095699956 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095699957 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095699958 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095699959 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095699960 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095700134 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095700135 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095700136 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095700137 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095700138 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095700139 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095700218 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095700219 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095700220 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095700221 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095700222 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095700223 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095700224 KH Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700277 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700278 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700279 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700280 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700281 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700282 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700283 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700284 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095700285 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095700286 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095700287 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095700288 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095700289 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095700290 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095700291 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095700292 KH Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095700435 KH Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095700436 KH Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095700437 KH Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095700438 KH Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095700439 KH Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095700440 KH Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095700441 KH Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095700442 KH 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)Nc1ccccc1 ZINC000095700663 KH 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)Nc1ccccc1 ZINC000095700664 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O ZINC000095700665 KH 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)Nc1ccccc1 ZINC000095700666 KH 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)Nc1ccccc1 ZINC000095700667 KH 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)Nc1ccccc1 ZINC000095700668 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O ZINC000095700669 KH 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)Nc1ccccc1 ZINC000095700670 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095700715 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095700716 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095700717 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095700718 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095700719 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095700720 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095700721 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095700722 KH 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)c1ccccc1 ZINC000095700822 KH 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)c1ccccc1 ZINC000095700823 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095700824 KH 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)c1ccccc1 ZINC000095700825 KH 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)c1ccccc1 ZINC000095700826 KH 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)c1ccccc1 ZINC000095700827 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095700828 KH 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)c1ccccc1 ZINC000095700829 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700838 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700839 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700840 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700841 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700842 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700843 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700844 KH Annotated Mild Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700845 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701118 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701119 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095701120 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701121 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701122 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701123 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095701124 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701125 KH Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701291 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701292 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701293 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701294 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701295 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701296 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701297 KH 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)C1CCCCC1 ZINC000095701320 KH 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)C1CCCCC1 ZINC000095701321 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095701322 KH 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)C1CCCCC1 ZINC000095701323 KH 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)C1CCCCC1 ZINC000095701324 KH 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)C1CCCCC1 ZINC000095701325 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095701326 KH 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)C1CCCCC1 ZINC000095701327 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701410 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701411 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095701412 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701413 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701414 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701415 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095701416 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701417 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095701486 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095701487 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095701488 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095701489 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095701490 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095701491 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F ZINC000095701492 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095701493 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095701494 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095701495 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095701496 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095701497 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095701498 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095701499 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095701500 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095701823 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095701824 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095701825 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095701826 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095701827 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701828 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095701829 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702075 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702076 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702077 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702078 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702079 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702080 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702081 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702105 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702106 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095702107 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702108 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702109 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702110 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095702111 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702112 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702260 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702261 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702262 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702263 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702264 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702265 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702266 KH Annotated Mild C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703170 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703171 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703172 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703173 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703174 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095703412 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095703413 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095703414 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095703415 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095703416 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095703417 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703619 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703620 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703621 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703622 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703623 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703624 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095703625 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095703626 KH Annotated Mild C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708292 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708293 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708294 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708295 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708296 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708297 KH Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709068 KH Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709069 KH Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709070 KH Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709071 KH Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709072 KH Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709073 KH Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709074 KH Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709075 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095709189 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095709190 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095709191 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095709192 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095709193 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095709194 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095709195 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095709196 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095709457 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095709459 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095709461 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095709463 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095709466 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095709467 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095709470 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095709472 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709873 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709875 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709878 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709880 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709882 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709884 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709886 KH Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709888 KH Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710307 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710309 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710310 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710313 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710315 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710317 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710319 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710321 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095710481 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095710484 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095710485 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095710488 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095710490 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095710492 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095710494 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095710496 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095710574 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095710576 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095710578 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095710579 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095710582 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095710638 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095710640 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095710641 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095710643 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095710645 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095710648 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095710650 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095710716 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095710718 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095710720 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095710722 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095710724 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095710726 KH Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712040 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712043 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712045 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712047 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712049 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712051 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712053 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712055 KH 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)c1ccc(F)cc1 ZINC000095712116 KH 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)c1ccc(F)cc1 ZINC000095712119 KH 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)c1ccc(F)cc1 ZINC000095712122 KH 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)c1ccc(F)cc1 ZINC000095712125 KH 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)c1ccc(F)cc1 ZINC000095712128 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095712131 KH 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)c1ccc(F)cc1 ZINC000095712134 KH Annotated Mild Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095712966 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095712969 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095712973 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095712976 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095712983 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095712987 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095712992 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095712995 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccc2C(=O)O)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095713235 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccc2C(=O)O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095713239 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccc2C(=O)O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095713242 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccc2C(=O)O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095713245 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccc2C(=O)O)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095713249 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccc2C(=O)O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095713253 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccc2C(=O)O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095713257 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccc2C(=O)O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095713261 KH 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)Cc1ccccc1C(=O)O ZINC000095713411 KH 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)Cc1ccccc1C(=O)O ZINC000095713415 KH 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)Cc1ccccc1C(=O)O ZINC000095713417 KH 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)Cc1ccccc1C(=O)O ZINC000095713422 KH 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)Cc1ccccc1C(=O)O ZINC000095713427 KH 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)Cc1ccccc1C(=O)O ZINC000095713432 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccn2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095714215 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095714217 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccn2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095714219 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccn2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095714221 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccn2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095714223 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095714225 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccccn2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095714228 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccccn2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095714230 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714696 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714698 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714700 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714702 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714705 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714706 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714708 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714709 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095716328 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095716330 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095716332 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095716333 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095716335 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095716337 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095716339 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095716341 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000095717076 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095717313 KH Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726749 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726752 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726756 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726759 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726762 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726764 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095726767 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095726770 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095727804 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095727807 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095727809 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095727812 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O ZINC000095727815 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095727818 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095728067 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095728072 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095728075 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095728077 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095728078 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095728080 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095728084 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095728830 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095728833 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095728835 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095728838 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095728840 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095728843 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095728846 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095728850 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095729061 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095729065 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095729068 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095729072 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095729075 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095729079 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095729083 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095729086 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729106 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729108 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729112 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729116 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729119 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729122 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729125 KH Annotated Mild COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095729371 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095729374 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095729378 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095729381 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095729384 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095729387 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095729391 KH Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095729394 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095730245 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095730286 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095730376 KH Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095730421 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095730705 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095730718 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095730801 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095731179 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731416 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731626 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731692 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731850 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731944 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731962 KH Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732007 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095732189 KH Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095732281 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095732405 KH Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095732471 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095732707 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095733025 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095733062 KH Annotated Mild Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095733175 KH Annotated Anodyne Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095733190 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000095733195 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095733203 KH Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095733249 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000095733308 KH Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095733351 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095733357 KH Annotated Anodyne Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095733411 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095733415 KH Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095733421 KH Annotated Anodyne Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095733443 KH Annotated Anodyne Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095733509 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095733514 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095733519 KH Annotated Mild Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095733543 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095733632 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095733716 KH Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095733772 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095733779 KH Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095733837 KH Annotated Anodyne Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095733856 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095733928 KH Annotated Mild Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095733943 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095734023 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095734028 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734046 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095734103 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095734190 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734201 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095734228 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095734231 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095734237 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095734266 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734309 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734318 KH Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734362 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095734392 KH Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734415 KH Annotated Mild C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734438 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095734491 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095734510 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095734525 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095734547 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095734566 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O ZINC000095734584 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O ZINC000095734587 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095734671 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)CC2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095734676 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3ccccc3)ccc2S1(=O)=O ZINC000095734718 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734720 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095734725 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095734755 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734773 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095734798 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734817 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095734864 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734885 KH Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095734927 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095734960 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095734978 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095735028 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095735033 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735038 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735067 KH Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095735111 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095735124 KH Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735126 KH Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735140 KH Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095735147 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)CC2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095735315 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)CC2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095735322 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)CC2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095735452 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095735490 KH Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)CC2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095735739 KH Annotated Anodyne CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]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 ZINC000095749632 KH Annotated Anodyne COCCCNC(=O)[C@@]1(Cc2ccccc2)c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(CO)cc1 ZINC000095771827 KH Annotated Anodyne COCCCNC(=O)[C@@]1(Cc2ccccc2)c2ccccc2C(=O)N(CCOC)[C@H]1c1ccc(CO)cc1 ZINC000095771828 KH Annotated Anodyne CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H]1OC(=O)Nc1ccc2c(c1)OCO2 ZINC000095783688 KH Annotated Anodyne CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2 ZINC000095783692 KH Annotated Anodyne O=C(OC[C@@H]1[C@H]2c3ccccc3O[C@]1(CO)N=C1Sc3ccc([N+](=O)[O-])cc3C(=O)N12)c1ccccc1 ZINC000095783717 KH Annotated Bother CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2 ZINC000095783846 KH Annotated Anodyne COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C(=O)c2cc3ccccc3oc2=O)C2CCCCCC2)[C@@H]1O ZINC000095783931 KH Annotated Anodyne 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#CCNC(N)=O)cc12 ZINC000095784013 KH Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(N)=O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC ZINC000095784019 KH 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)Nc1ccc(C#CCCO)cc12 ZINC000095784023 KH 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(N)=O)C(=O)OC ZINC000095784057 KH 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#CCNC(N)=O)cc12 ZINC000095784214 KH Annotated Mild CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H]1OC(=O)Nc1ccc2c(c1)OCO2 ZINC000095784221 KH Annotated Anodyne 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(OCCO)cc1 ZINC000095784435 KH Annotated Anodyne COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(N)=O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC ZINC000095784463 KH 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(N)=O)C(=O)OC ZINC000095784488 KH Annotated Mild NC(=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 ZINC000095784491 KH Annotated Mild COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(N)=O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)C(=O)OC ZINC000095784504 KH 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#CCNC(N)=O)cc12 ZINC000095784556 KH 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(N)=O)C(=O)OC ZINC000095784568 KH 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)Nc1ccc(C#CCCO)cc12 ZINC000095784571 KH 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#CCNC(N)=O)cc12 ZINC000095784578 KH Annotated Mild O=C(Nc1ccccc1)N[C@H](Cc1ccccc1)Cn1cc(CN2C(=O)COC[C@H]2c2ccccc2)nn1 ZINC000095784797 KH Annotated Anodyne O=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)Cn1cc(CN2C(=O)COC[C@H]2c2ccccc2)nn1 ZINC000095784803 KH Annotated Anodyne O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000095785230 KH Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO ZINC000095785311 KH Annotated Mild COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1 ZINC000095785314 KH Annotated Mild NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1 ZINC000095785324 KH 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]2c1ccccc1OCCO ZINC000095785425 KH Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O ZINC000095785428 KH Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000095787882 KH Annotated Anodyne CCS(=O)(=O)N1Cc2cc(C(=O)NCC3CC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO ZINC000095793489 KH Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095793505 KH Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095793506 KH Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095793529 KH Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095793555 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)CC2CC2)C1 ZINC000095793626 KH Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095793644 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095793651 KH Annotated Anodyne COc1cc(CN2CC3(CN(S(=O)(=O)c4cccs4)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095793667 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095793727 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000095793773 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095793837 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CCN(CC2CCOCC2)CC1 ZINC000095793863 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(CC2CCOCC2)C1 ZINC000095793869 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(CC2CCOCC2)C1 ZINC000095793871 KH Annotated Anodyne COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@@H](CO)N3)c1 ZINC000095793885 KH Annotated Mild CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095793953 KH Annotated Anodyne COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@H](CO)N3)c1 ZINC000095794456 KH Annotated Mild COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@@H](CO)N3)c1 ZINC000095794470 KH Annotated Mild COc1ccc(S(=O)(=O)N2CC3(CN(Cc4ccccc4OC)[C@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)cc1 ZINC000095795944 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2CC3(CN(Cc4ccccc4OC)[C@@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)cc1 ZINC000095795946 KH Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095795954 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1 ZINC000095795977 KH Annotated Anodyne COc1cccc(S(=O)(=O)N2CC3(CN(C(=O)Nc4ccc(F)cc4)[C@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)c1 ZINC000095795995 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(Cl)cc1)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095796045 KH Annotated Anodyne COc1cccc(S(=O)(=O)N2CC3(CN(C(=O)Nc4ccc(F)cc4)[C@@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)c1 ZINC000095796049 KH Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(Cc1ccccc1Cl)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095796136 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(C#Cc5ccccc5OC)cc4[C@@H]32)cc1 ZINC000095796151 KH Annotated Mild COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 ZINC000095796174 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2Cl)CC1 ZINC000095796216 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095796261 KH Annotated Anodyne CCS(=O)(=O)N1Cc2cc(C(=O)N(C)C)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO ZINC000095796296 KH Annotated Mild COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(C#Cc4ccccc4OC)ccc2N[C@H]3CO)cc1 ZINC000095796334 KH Annotated Mild COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095796384 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095796385 KH Annotated Anodyne CCS(=O)(=O)N1Cc2cc(C(=O)N(C)C)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO ZINC000095796547 KH Annotated Mild CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1C(=O)O)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095796575 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)Cc2ccncc2)CC1 ZINC000095796675 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)Cc2ccncc2)CC1 ZINC000095796712 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2cccnc2)C1 ZINC000095796763 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2cccnc2)C1 ZINC000095796764 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095797947 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095797973 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095797976 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095797978 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095797981 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095797982 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095798027 KH Annotated Anodyne CN1CCN(C(=O)C2=C[C@H](c3ccc(Br)cc3)C[C@H](OCc3ccc(CO)cc3)O2)CC1 ZINC000095798309 KH Annotated Anodyne CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CC[C@@H]([C@H](OC)[C@@H](C)C(=O)NCCc2ccccc2)C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C ZINC000095803338 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095810130 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095810131 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095810135 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095810159 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095810181 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095810183 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095810231 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095810363 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095810368 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095818546 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095818547 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095818551 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095818617 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095818618 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095818627 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)OCc2cnnn2CCCC1=O ZINC000095818641 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095818643 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095818648 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095818649 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095818653 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)C ZINC000095832968 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O ZINC000095833821 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095834748 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 ZINC000095834749 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095835129 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095835130 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)C ZINC000095835365 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)C ZINC000095836855 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)C ZINC000095837215 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O ZINC000095845914 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095846071 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc2cnnn2CCCC1=O ZINC000095846532 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)C ZINC000095847148 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)C ZINC000095847230 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095847807 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000095848422 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095856079 KH Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095857464 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095859772 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095860639 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095860640 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095861315 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1 ZINC000095861316 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095864507 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095864643 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095864758 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095864895 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095864896 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cc(F)ccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095864980 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)CC31CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000095864993 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C ZINC000095865054 KH Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@H](CO)N3)cc1 ZINC000095865140 KH Annotated Mild COc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccncc2)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095865250 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccncc2)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095865252 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)c2cccnc2)[C@H](CO)c2c3c3ccc(OC)cc3n2C)cc1 ZINC000095865298 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000095865379 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000095865380 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(CC2CCOCC2)C1 ZINC000095865442 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(CC2CCOCC2)C1 ZINC000095865443 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095865452 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095865453 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C(=O)Nc2c(C)noc2C)C1 ZINC000095865487 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C(=O)Nc2c(C)noc2C)C1 ZINC000095865488 KH Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865508 KH Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865510 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 ZINC000095865575 KH Annotated Anodyne COc1ccc(CN2CC3(CN(S(=O)(=O)c4ccc(C)cc4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1 ZINC000095865586 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Cc2ccncc2)C1 ZINC000095865618 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Cc2ccncc2)C1 ZINC000095865620 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 ZINC000095865633 KH Annotated Anodyne CCCNC(=O)N1CC2(CN(C(=O)Nc3cccc(F)c3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095865662 KH Annotated Anodyne CCCNC(=O)N1CC2(CN(C(=O)Nc3cccc(F)c3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095865663 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CN(C(=O)Nc2ccccc2)C1 ZINC000095865783 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCOCC1)CC31CN(C(=O)Nc2ccccc2)C1 ZINC000095865785 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(CC2CCOCC2)C1 ZINC000095865802 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(CC2CCOCC2)C1 ZINC000095865803 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCOCC1)CC31CCN(Cc2nccs2)CC1 ZINC000095865805 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CCN(Cc2nccs2)CC1 ZINC000095865806 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(C(=O)c2ccccn2)CC1 ZINC000095865825 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(C(=O)c2ccccn2)CC1 ZINC000095865826 KH Annotated Anodyne COc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)c2cccnc2)[C@@H](CO)c2c3c3ccc(OC)cc3n2C)cc1 ZINC000095865855 KH Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)c4cccnc4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095865885 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccccn2)C1 ZINC000095865886 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)c2ccccn2)C1 ZINC000095865887 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095865890 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095865891 KH Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)c4cccnc4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095865919 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2ccccc2)C1 ZINC000095865967 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2ccccc2)C1 ZINC000095865968 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095867038 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095867067 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095867416 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C(=O)NC(C)C)CC1 ZINC000095867535 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C(=O)NC(C)C)CC1 ZINC000095867536 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095867564 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095867565 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CN(CC2CCCCC2)C1 ZINC000095867648 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Cc2ccncc2)C1 ZINC000095867765 KH Annotated Anodyne COc1cc(CN2CC3(CN(S(=O)(=O)c4cccc(F)c4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095867767 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)Cc2ccncc2)C1 ZINC000095867789 KH Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867811 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(CC2CCCCC2)CC1 ZINC000095867829 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(CC2CCCCC2)CC1 ZINC000095867830 KH Annotated Anodyne CCCNC(=O)N1CC2(CCN(C(=O)c3cccc(F)c3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095867903 KH Annotated Anodyne CCCNC(=O)N1CC2(CCN(C(=O)c3cccc(F)c3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095867904 KH Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C ZINC000095868032 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095868125 KH Annotated Anodyne CC(C)NC(=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO ZINC000095868150 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095868301 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C ZINC000095868305 KH Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095868354 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095868381 KH Annotated Anodyne COc1ccc(NC(=O)N2CC3(C2)CN(C(=O)c2cccnc2)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095868406 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1 ZINC000095868453 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1 ZINC000095868454 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2ccccc2Cl)CC1 ZINC000095868470 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2ccccc2Cl)CC1 ZINC000095868471 KH Annotated Anodyne COc1ccc(NC(=O)N2CC3(C2)CN(C(=O)c2cccnc2)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095868493 KH Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868513 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(Cc2ccccn2)CC1 ZINC000095868560 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(Cc2ccccn2)CC1 ZINC000095868561 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(Cc2ccccn2)CC1 ZINC000095868656 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(Cc2ccccn2)CC1 ZINC000095868657 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000095868680 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000095868681 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095868691 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095868692 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095868715 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095868716 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)Cc2ccccc2)CC1 ZINC000095868720 KH Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)Cc2ccccc2)CC1 ZINC000095868721 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095868902 KH Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095868903 KH Annotated Anodyne COc1cccc(-c2ccc(CC[C@H]3O[C@H]4CC[C@@H](CO)O[C@H]4C[C@H]3NC(=O)c3cnccn3)cc2)c1 ZINC000095868961 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095868995 KH Annotated Anodyne COc1cccc(-c2ccc(CC[C@H]3O[C@H]4CC[C@H](CO)O[C@H]4C[C@@H]3NC(=O)c3cnccn3)cc2)c1 ZINC000095869030 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095869035 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095869098 KH Annotated Anodyne COc1cccc(-c2ccc(CC[C@H]3O[C@H]4CC[C@@H](CO)O[C@H]4C[C@@H]3NC(=O)c3cnccn3)cc2)c1 ZINC000095869102 KH Annotated Anodyne [N-]=[N+]=NCCOCCNC(=O)CCCOc1ccc(C[S@](=O)c2nnc(-c3ccc(Cl)cc3)o2)nc1 ZINC000095872117 KH Annotated Clean [N-]=[N+]=NCCOCCNC(=O)CCCOc1ccc(C[S@@](=O)c2nnc(-c3ccc(Cl)cc3)o2)nc1 ZINC000095872118 KH Annotated Clean C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H]1CCCN1C ZINC000095872638 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H]1CCCN1C ZINC000095872667 KH Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)CCN(C)C ZINC000095872720 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H]1CCCN1C ZINC000095872735 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O ZINC000095872752 KH Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)CCN(C)C ZINC000095872776 KH Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O ZINC000095872789 KH Annotated Anodyne O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 ZINC000095874200 KH Annotated Mild O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO ZINC000095874201 KH Annotated Mild O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO ZINC000095874202 KH Annotated Mild O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 ZINC000095874203 KH Annotated Mild O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 ZINC000095874204 KH Annotated Mild O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 ZINC000095874205 KH Annotated Mild O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 ZINC000095874206 KH Annotated Mild O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 ZINC000095874207 KH Annotated Mild COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@H]34)cc2)cc1 ZINC000095874706 KH Annotated Mild COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@@H]34)cc2)cc1 ZINC000095874707 KH Annotated Mild COc1ccc(C#Cc2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@@H]34)cc2)cc1 ZINC000095874708 KH Annotated Mild COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccccc5)CCCCN4[C@H]3CO)cc2)cc1 ZINC000095874709 KH Annotated Mild COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@H]34)cc2)cc1 ZINC000095874710 KH Annotated Mild COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@@H]34)cc2)cc1 ZINC000095874711 KH Annotated Mild COc1ccc(C#Cc2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5)CCCCN4[C@H]3CO)cc2)cc1 ZINC000095874712 KH Annotated Mild COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@@H]34)cc2)cc1 ZINC000095874713 KH Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O ZINC000095876304 KH Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@@H](CO)N3)cc1 ZINC000095877407 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@H](CO)N3C)cc1 ZINC000095877492 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@@H](CO)N3C)cc1 ZINC000095877493 KH Annotated Mild COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C#Cc5ccccc5OC)cc4[C@H]32)cc1 ZINC000095877545 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3C)cc1 ZINC000095877965 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3C)cc1 ZINC000095877966 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3C)cc1 ZINC000095877967 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3C)cc1 ZINC000095877968 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3C)cc1 ZINC000095878432 KH Annotated Mild COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3C)cc1 ZINC000095878433 KH Annotated Mild COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)N(C)c3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21 ZINC000095878583 KH Annotated Mild Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(C(=O)N(C)C)c4)ccc2N[C@H]3CO)cc1 ZINC000095878741 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(C(=O)N(C)C)c5)cc4[C@@H]32)cc1 ZINC000095878742 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5cccc(C(=O)N(C)C)c5)cc4[C@@H]32)cc1 ZINC000095878743 KH Annotated Anodyne Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5cccc(C(=O)N(C)C)c5)cc4[C@H]32)cc1 ZINC000095878744 KH Annotated Anodyne CC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N ZINC000095882181 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095884878 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095884879 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095884880 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095885116 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095885117 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095885118 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095885119 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095885120 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095885121 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 ZINC000095885122 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095885131 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095885132 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095885133 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095885134 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095885135 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095885176 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095885177 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095885178 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095885179 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095885180 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095885181 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095885182 KH 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)N1CCCCC1 ZINC000095885237 KH 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)N1CCCCC1 ZINC000095885238 KH 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)N1CCCCC1 ZINC000095885239 KH 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)N1CCCCC1 ZINC000095885240 KH 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)N1CCCCC1 ZINC000095885241 KH 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)N1CCCCC1 ZINC000095885242 KH 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)N1CCCCC1 ZINC000095885243 KH 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)N1CCCCC1 ZINC000095885244 KH 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)NCc1ccccc1 ZINC000095885498 KH 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)NCc1ccccc1 ZINC000095885499 KH 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)NCc1ccccc1 ZINC000095885500 KH 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)NCc1ccccc1 ZINC000095885501 KH 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)NCc1ccccc1 ZINC000095885502 KH 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)NCc1ccccc1 ZINC000095885503 KH 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)NCc1ccccc1 ZINC000095885504 KH 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)NCc1ccccc1 ZINC000095885505 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095885556 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095885557 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095885558 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095885559 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095885560 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095885561 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 ZINC000095885562 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885685 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885686 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885687 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885688 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885689 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885690 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885691 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885692 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885733 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885734 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885735 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885736 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885737 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885738 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885739 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885740 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885945 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885946 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885947 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885948 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885949 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885950 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095885951 KH 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(F)cc1 ZINC000095885995 KH 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(F)cc1 ZINC000095885996 KH 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(F)cc1 ZINC000095885997 KH 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(F)cc1 ZINC000095885998 KH 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(F)cc1 ZINC000095885999 KH 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(F)cc1 ZINC000095886000 KH 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(F)cc1 ZINC000095886001 KH 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(F)cc1 ZINC000095886002 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886138 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886139 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886140 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886141 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886142 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886143 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886144 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCN(c2ccccc2)CC1 ZINC000095886145 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095886210 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095886211 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCc2ccccc2)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095886212 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095886227 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886258 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886259 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886260 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886261 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886262 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886263 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886264 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CCCCC1 ZINC000095886265 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886297 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886298 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886299 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886300 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886301 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886302 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886303 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)NCCc1ccccc1 ZINC000095886304 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886305 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886306 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886307 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886308 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886309 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886310 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886311 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886415 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886416 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886417 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886418 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886419 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886420 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886421 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886422 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886498 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886499 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886500 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886501 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886502 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886503 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886504 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)N1CCc2ccccc2C1 ZINC000095886505 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095887085 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095887086 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095887087 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887278 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887279 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887280 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887281 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887282 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887283 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887284 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 ZINC000095887285 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1)N1CCc2ccccc2C1 ZINC000095887417 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1)N1CCc2ccccc2C1 ZINC000095887420 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1)N1CCc2ccccc2C1 ZINC000095887421 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1)N1CCc2ccccc2C1 ZINC000095887422 KH Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@@H]32)c1 ZINC000095887673 KH Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@@H]32)c1 ZINC000095887674 KH Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@H]32)c1 ZINC000095887675 KH Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@H]32)c1 ZINC000095887676 KH Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@H]32)c1 ZINC000095887677 KH Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@@H]32)c1 ZINC000095887678 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887679 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887680 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887681 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887682 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887683 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887684 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095887685 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887702 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887703 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887704 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887705 KH Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887706 KH Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887707 KH Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887708 KH Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095887709 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21 ZINC000095887811 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 ZINC000095887812 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21 ZINC000095887813 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21 ZINC000095887814 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21 ZINC000095887815 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 ZINC000095887816 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 ZINC000095887817 KH Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 ZINC000095887818 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887864 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887865 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887866 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887867 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887868 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887869 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887870 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887871 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887872 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887873 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887874 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887875 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887876 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887877 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887878 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 ZINC000095887879 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095888157 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095888158 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095888159 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095888160 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095888161 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095888162 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095888163 KH Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3Cl)O[C@@H]1CO2 ZINC000095888258 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095888354 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095888355 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095888356 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095888357 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095888358 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095888359 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095888360 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095888361 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095888654 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095888655 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095888656 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095888657 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095888658 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095888659 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095888660 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095889147 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095889148 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095889149 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095889150 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095889151 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095889152 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095889153 KH Annotated Anodyne CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095889154 KH Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095889218 KH Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095889219 KH Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095889220 KH Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2 ZINC000095889221 KH Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2 ZINC000095889222 KH Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095889223 KH Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891483 KH Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891484 KH Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891485 KH Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891486 KH Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891487 KH Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891488 KH Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891489 KH Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 ZINC000095891490 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095891777 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095891778 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095891779 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095891780 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095891781 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095891782 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095891955 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095891956 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095891957 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095891958 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095891959 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095891960 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 ZINC000095891961 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 ZINC000095891962 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095891963 KH Annotated Mild Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H]2CO3)no1 ZINC000095892014 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095892015 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H]2CO3)no1 ZINC000095892016 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H]2CO3)no1 ZINC000095892017 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095892018 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095892019 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095892020 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095892021 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)N[C@H](C)c4ccccc4)O[C@@H]2CO3)no1 ZINC000095892022 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)N[C@H](C)c4ccccc4)O[C@@H]2CO3)no1 ZINC000095892023 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095892024 KH Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)N[C@H](C)c4ccccc4)O[C@@H]2CO3)no1 ZINC000095892025 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892176 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892177 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892178 KH Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892179 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892180 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892181 KH Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892182 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21 ZINC000095892301 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21 ZINC000095892302 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21 ZINC000095892303 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21 ZINC000095892304 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21 ZINC000095892305 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21 ZINC000095892306 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21 ZINC000095892307 KH Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cc(F)ccc3F)O[C@@H]1CO2 ZINC000095892392 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892428 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892429 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892430 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892431 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892432 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892433 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892434 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892435 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892436 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892437 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892438 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892439 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892440 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892441 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892442 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 ZINC000095892443 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2 ZINC000095892444 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2 ZINC000095892445 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2 ZINC000095892446 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2 ZINC000095892447 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2 ZINC000095892448 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2 ZINC000095892449 KH Annotated Anodyne Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2 ZINC000095892450 KH Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892482 KH Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892483 KH Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892484 KH Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892485 KH Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892486 KH Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892487 KH Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892488 KH Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 ZINC000095892489 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cncs3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccccc3F)CC[C@@H]21 ZINC000095892529 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC4CCCCC4)O[C@@H]2CO3)c1 ZINC000095892547 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC4CCCCC4)O[C@H]2CO3)c1 ZINC000095892548 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC4CCCCC4)O[C@H]2CO3)c1 ZINC000095892549 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC4CCCCC4)O[C@@H]2CO3)c1 ZINC000095892550 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC4CCCCC4)O[C@@H]2CO3)c1 ZINC000095892551 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC4CCCCC4)O[C@H]2CO3)c1 ZINC000095892552 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC4CCCCC4)O[C@@H]2CO3)c1 ZINC000095892553 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC4CCCCC4)O[C@H]2CO3)c1 ZINC000095892554 KH Annotated Anodyne COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892606 KH Annotated Anodyne COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892607 KH Annotated Anodyne COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892608 KH Annotated Anodyne COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892609 KH Annotated Anodyne COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892610 KH Annotated Anodyne COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095892611 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095892709 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095892710 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095892711 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095892712 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095892713 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095892714 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095892715 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095892716 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892738 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892739 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892740 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892741 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892742 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892743 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892744 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892745 KH Annotated Anodyne CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@H]21 ZINC000095892794 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095892904 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095892905 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]21 ZINC000095892906 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]21 ZINC000095892907 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]21 ZINC000095892908 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095892909 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]21 ZINC000095892910 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095893000 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095893001 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095893002 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095893003 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095893004 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095893005 KH Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095893006 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893007 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893008 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893009 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893010 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893011 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893012 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893013 KH Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1 ZINC000095893014 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095893030 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095893031 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095893032 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095893033 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095893034 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095893035 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095893036 KH Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095893037 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 ZINC000095893047 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 ZINC000095893048 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 ZINC000095893049 KH Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 ZINC000095893050 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095893263 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095893264 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095893265 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095893266 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095893267 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095893268 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095893269 KH Annotated Anodyne CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095893270 KH Annotated Anodyne CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 ZINC000095898460 KH Annotated Mild CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 ZINC000095898461 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 ZINC000095898462 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 ZINC000095898463 KH Annotated Mild CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 ZINC000095898464 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 ZINC000095898465 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 ZINC000095898466 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898467 KH Annotated Mild CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898468 KH Annotated Mild CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898469 KH Annotated Mild CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898470 KH Annotated Mild CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898471 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898472 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898473 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 ZINC000095898474 KH Annotated Mild CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898491 KH Annotated Mild CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898492 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898493 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898494 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898495 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898496 KH Annotated Mild CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898497 KH Annotated Mild CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898498 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898499 KH Annotated Mild CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898500 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898501 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898502 KH Annotated Mild CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898503 KH Annotated Mild CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2 ZINC000095898504 KH Annotated Mild CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898505 KH Annotated Mild CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](c3ccccc3)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 ZINC000095898506 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898515 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898516 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898517 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898518 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898519 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898520 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898521 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898522 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898523 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898524 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898525 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898526 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898527 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898528 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898529 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898530 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898697 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898698 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898699 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898700 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898701 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898702 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898703 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898704 KH Annotated Mild CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898705 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898706 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898707 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898708 KH Annotated Mild CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 ZINC000095898709 KH Annotated Mild CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898710 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898711 KH Annotated Mild CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](c3ccccc3)CC(=O)N(C)C[C@@H]1O2 ZINC000095898712 KH Annotated Mild CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899074 KH Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899075 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899076 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899077 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899078 KH Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899079 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899080 KH Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899081 KH Annotated Anodyne CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899105 KH Annotated Anodyne CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899106 KH Annotated Anodyne CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899107 KH Annotated Anodyne CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899108 KH Annotated Anodyne CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899109 KH Annotated Anodyne CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899110 KH Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899177 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899178 KH Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899179 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899180 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899181 KH Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899182 KH Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO ZINC000095899183 KH Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO ZINC000095899184 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095899513 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095899514 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095899966 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095899967 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095899968 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095899969 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095899970 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095899971 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095899972 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900427 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900428 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900429 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900430 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900431 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900432 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900433 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 ZINC000095900543 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@@H]1O2 ZINC000095900544 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 ZINC000095900545 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@@H]1O2 ZINC000095900546 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 ZINC000095900547 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@H]1O2 ZINC000095900548 KH Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@H]1O2 ZINC000095900549 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095900729 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 ZINC000095900730 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095900731 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 ZINC000095900732 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095900733 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095900734 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1 ZINC000095900735 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900744 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900745 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900746 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900747 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900748 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900749 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901281 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901282 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901283 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901284 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901285 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H](CO)[C@H]2O3)c1 ZINC000095901286 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901287 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901314 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095901315 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901316 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095901317 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901318 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095901319 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901320 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)NC1CCCC1 ZINC000095901335 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)NC1CCCC1 ZINC000095901336 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)NC1CCCC1 ZINC000095901337 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)NC1CCCC1 ZINC000095901338 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)NC1CCCC1 ZINC000095901339 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)NC1CCCC1 ZINC000095901340 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)NC1CCCC1 ZINC000095901341 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)NC1CCCC1 ZINC000095901342 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901440 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901441 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccc(Cl)cc4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901442 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901443 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@H](CO)[C@H]2O3)c1 ZINC000095901444 KH Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccc(Cl)cc4)O[C@H](CO)[C@H]2O3)c1 ZINC000095901445 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095901509 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095901510 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095901511 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095901512 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 ZINC000095901513 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095901514 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901637 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901638 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901639 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901640 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901641 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901642 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901643 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095901697 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095901698 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095901699 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095901700 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095901701 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095901702 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 ZINC000095901770 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@@H]1O2 ZINC000095901771 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 ZINC000095901772 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@@H]1O2 ZINC000095901773 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 ZINC000095901774 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@H]1O2 ZINC000095901775 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 ZINC000095901776 KH Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@H]1O2 ZINC000095901777 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902011 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902012 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902013 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902014 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902015 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902016 KH Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCc2ccccc2C1 ZINC000095902141 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095902142 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095902143 KH Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCc2ccccc2C1 ZINC000095902144 KH Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095902145 KH Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCc2ccccc2C1 ZINC000095902146 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902185 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902186 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902187 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902188 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902189 KH Annotated Anodyne C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902190 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902191 KH Annotated Anodyne C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902192 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902193 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902194 KH Annotated Anodyne C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 ZINC000095902195 KH Annotated Anodyne C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 ZINC000095902196 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095903047 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095903048 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095903049 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095903050 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095903051 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095903052 KH Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095903056 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095906293 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095906294 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095906295 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095906296 KH Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095906297 KH 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]1CCC[C@]21CO1)C1=CC(=O)OC1 ZINC000095909392 KH Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000095909767 KH Annotated Mild in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000095909768 KH Annotated Mild in-vitro biogenic C=CC(=C)[C@@H](O)C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@H](OC(=O)[C@@H](C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000095910030 KH Annotated Mild in-vitro biogenic O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccccc2)[C@@H](O)[C@@H]1O ZINC000095910043 KH Annotated Clean in-vitro biogenic 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]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095910111 KH Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CCC[C@H]3[C@]2(C)CC[C@@H](C)[C@]3(C)CCC2=CC(=O)OC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095910134 KH Annotated Anodyne in-vitro biogenic CC(=O)[C@H]1CCC(=O)[C@]1(C)[C@@H](C[C@H]1C(=O)C=C[C@]2(O)C[C@@H](O)CC[C@]12C)OC(=O)/C=C\c1ccccc1 ZINC000095910281 KH Annotated Mild in-vitro biogenic CO[C@@H]1Cc2c(O)cc3c(c2O[C@H]1c1ccc(O)cc1)[C@]1(O)C(=O)c2c(O)cc(O)cc2O[C@]1(c1ccc(O)cc1)O3 ZINC000095910309 KH Annotated Anodyne in-vitro biogenic 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]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2OC(C)=O)C1(C)C ZINC000095910319 KH Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](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 ZINC000095910351 KH Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1[C@@H]2[C@@]34CC(=O)C[C@@H]3OC(C)(C)[C@@H]4CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000095910455 KH Annotated Anodyne in-vitro biogenic CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)/C=C\c1ccccc1 ZINC000095910798 KH Annotated Anodyne in-vitro biogenic CC(C)CC(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)CC(C)C)[C@]12C ZINC000095910826 KH Annotated Anodyne C/C=C(\C)C(=O)N[C@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]54[C@H](C)NC)[C@@H]3CC[C@H]2[C@H]1OC(C)=O ZINC000095911343 KH Annotated Anodyne in-vitro biogenic CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@H]1C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000095911531 KH Annotated Anodyne in-vitro biogenic CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C ZINC000095911626 KH Annotated Anodyne C[C@@H]1[C@H]2C3=CC[C@]4(C)[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C ZINC000095911719 KH Annotated Anodyne COc1ccc([C@@]23Oc4cc(OC)cc(O)c4C(=O)[C@]2(O)OC[C@@H]3/C=C/c2cc(OC)c(OC)cc2OC)cc1 ZINC000095912029 KH Annotated Anodyne in-vitro biogenic C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]24C)[C@@H]3[C@H]1C ZINC000095912419 KH Annotated Mild in-vitro biogenic C=C1[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095912530 KH Annotated Mild in-vitro biogenic C/C=C(/C)C(=O)O[C@H]1C2=CC(OC)=C(OC)C(=O)[C@@]23COc2c4c(cc(c23)[C@H](OC(=O)/C(C)=C\C)[C@H](C)[C@]1(C)O)OCO4 ZINC000095912563 KH Annotated Mild in-vitro biogenic C/C=C(/C)C(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@@]23COc2c4c(cc(c23)[C@H](OC(=O)/C(C)=C\C)[C@H](C)[C@]1(C)O)OCO4 ZINC000095912565 KH Annotated Mild in-vitro biogenic C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](O[C@H]3CC(C)=C4C(=O)C=C(C)[C@@H]4[C@H]4OC(=O)[C@@H](C)[C@H]34)[C@@H]12 ZINC000095912705 KH Annotated Mild in-vitro biogenic COc1cc([C@H](O)[C@@H](CO)c2cc(C[C@H]3C(=O)OC[C@H]3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O ZINC000095912731 KH Annotated Anodyne in-vitro biogenic 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)OC)C=CC(=O)[C@@]21C ZINC000095913894 KH Annotated Mild in-vitro biogenic C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000095914064 KH Annotated Mild in-vitro biogenic C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H]3OC(=O)c1ccccc1 ZINC000095914074 KH Annotated Mild in-vitro biogenic C=C(C)[C@]1(OC(=O)/C=C/C=C/CCCCCCCCCC)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 ZINC000095914241 KH Annotated Mild in-vitro biogenic CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000095914247 KH Annotated Anodyne CC(C)(O)[C@@H]1CC(=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 ZINC000095914381 KH Annotated Anodyne CC(C)C1=CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000095914385 KH Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]1C[C@@H]3O ZINC000095914912 KH Annotated Anodyne COc1cc2c(-c3c4c(c(O)c5c3C[C@@H](OC)[C@H](C)[C@H]5O)C(=O)C[C@@](C)(O)C4)c3c(c(O)c2c(O)c1C)C(=O)C[C@@](C)(O)C3 ZINC000095918670 KH Annotated Anodyne in-vitro biogenic COc1c(C)c(O)c2c(O)c3c(cc2c1-c1c2c(c(O)c4c1C[C@@H](OC)[C@H](C)[C@H]4O)C(=O)C[C@@](C)(O)C2)C[C@](C)(O)CC3=O ZINC000095918671 KH Annotated Anodyne in-vitro biogenic 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@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@@]2(O)[C@H](OC(C)(C)[C@H]2O)[C@H]6C)[C@H](O)[C@H]1O ZINC000095918702 KH Annotated Anodyne CC(=O)[C@]1(C)CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000095918708 KH 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)CC(=O)[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000095918813 KH Annotated Anodyne CCCCCC(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@H](C)[C@@H]1C)COO3 ZINC000095918863 KH Annotated Reactive 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)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@H](OC(C)=O)[C@H]12)C3(C)C ZINC000095918905 KH Annotated Mild in-vitro biogenic 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@H](C)[C@H](OC(C)=O)[C@@H]2[C@@H]1OC(C)=O ZINC000095918958 KH Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000095918959 KH Annotated Mild in-vitro biogenic COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@@H]4NC(=O)C(C)C)[C@H]2c2ccccc2)[C@@H]3OC(C)=O)OCO5)cc1 ZINC000095919027 KH Annotated Anodyne in-vitro biogenic COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)(C2=O)[C@H](C(=O)N2CCC[C@@H]2NC(=O)C(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000095919029 KH Annotated Anodyne in-vitro biogenic COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)(C2=O)[C@@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@H]3c2ccccc2)OCO5)cc1 ZINC000095919030 KH Annotated Anodyne in-vitro biogenic C[C@@]12CCC[C@@](C)(C(=O)OC[C@@]3(O)C(=O)[C@@]45CC[C@H]6[C@@]7(CCC[C@@]6(C)C(=O)O7)[C@@]4(C)CC[C@]3(O)C5)[C@H]1CC[C@@]13C[C@@H](CC[C@H]21)[C@@](O)(CO)C3=O ZINC000095919184 KH Annotated Anodyne 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(C)CCC[C@@]5([C@@H]2N(C)C6=O)[C@H]4C3)cc1OC ZINC000095919344 KH Annotated Anodyne in-vitro biogenic COc1ccc(C(=O)O[C@@H]2[C@](O)(CO)[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 ZINC000095919346 KH Annotated Anodyne in-vitro biogenic C[C@H]1C[C@]2(O)OOC(C)(C)C2=CC2=C1C(=O)[C@@H]1[C@H]3C(=O)C4=C(C=C5C(C)(C)OO[C@]5(O)C[C@H]4C)[C@@]3(C)[C@]21C ZINC000095919368 KH Annotated Reactive in-vitro biogenic C[C@@]1(CC(=O)O)/C2=C/c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\C(=N2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O ZINC000096014996 KH Annotated Anodyne in-vitro metabolite O=C1O[C@@H]2Cc3c(O)cc(O)c(c3O[C@@H]2c2cc(O)c(O)c(O)c2)[C@H]2c3c(O)cc(O)cc3O[C@H](c3cc(O)c(O)c(O)c3Oc3cc1cc(O)c3O)[C@@H]2O ZINC000096016073 KH Annotated Clean in-man Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C/[C@@H]2C)cc1 ZINC000096017988 KH Annotated Anodyne CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C ZINC000096018117 KH Annotated Anodyne CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3ccc(Cl)cc3)nn1)Cc1ccccc1O2 ZINC000096019492 KH Annotated Anodyne CN1CCN(c2ccc3c(c2)Oc2ccccc2CN(Cc2cn(Cc4ccc(F)cc4)nn2)S3(=O)=O)CC1 ZINC000096019536 KH Annotated Anodyne COC(=O)[C@H](CC(C)C)N(CCc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br ZINC000096019942 KH Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)c1 ZINC000096020447 KH Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)c1 ZINC000096020448 KH Annotated Anodyne CN(CCCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1 ZINC000096020453 KH Annotated Anodyne CN(CCCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1 ZINC000096020454 KH Annotated Anodyne C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(Br)cc2)nn1 ZINC000096020639 KH Annotated Anodyne C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(Br)cc2)nn1 ZINC000096020640 KH Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](Cc2ccccc2)N1Cc1cn(Cc2ccco2)nn1 ZINC000096020683 KH Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](c2ccccc2)N1Cc1cn(CCC2OCCCO2)nn1 ZINC000096020695 KH Annotated Anodyne CC(=O)[C@@]12N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)CC3=NC1=C(CC(=O)O)[C@@]3(C)CCC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O ZINC000096077684 KH Annotated Anodyne in-vitro C=CC(=C)[C@@H](O)C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000096085366 KH Annotated Mild in-vitro CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000096085367 KH Annotated Anodyne in-vitro CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](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 ZINC000096085396 KH Annotated Anodyne in-vitro C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@]23CO[C@](O)([C@@](C)(O)[C@H]12)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@@H]1[C@H]3OC(=O)c1ccccc1 ZINC000096085432 KH Annotated Mild in-vitro CCCCCC(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@H](C)[C@@H]1C)OCO3 ZINC000096085527 KH Annotated Anodyne in-vitro CC[C@H](O)[C@H](C)/C=C/C[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)[C@H](O)[C@@H]1O ZINC000096085537 KH Annotated Anodyne in-vitro CC(=O)[C@H](C)/C=C/C[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)[C@H](O)[C@@H]1O ZINC000096085539 KH Annotated Anodyne in-vitro C=C1[C@@H](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 ZINC000096085597 KH Annotated Mild in-vitro O=C1C([C@H]2C[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C7CN2[C@H]3C[C@@H]7[C@@H]6[C@H]54)=C[C@@H]2[C@@H]3N1c1ccccc1[C@@]31CCN3C/C(=C/CO)[C@@H]2C[C@H]31 ZINC000096085620 KH Annotated Anodyne in-vitro COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]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 ZINC000096085658 KH Annotated Anodyne in-vitro 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]4CC[C@]5(C)C(=CC(=O)[C@H]5[C@H]5COC(=O)C5)[C@]14C)[C@@H]23 ZINC000096085751 KH Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085775 KH Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085776 KH Annotated Anodyne in-vitro 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]1CC[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000096085777 KH Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085778 KH Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085779 KH Annotated Anodyne in-vitro C=C(C)[C@]1(O)[C@H]2O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](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]2C ZINC000096085823 KH Annotated Mild C=C(C)[C@@]12O[C@@]3(C)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@H](OC(=O)c4ccccc4)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000096085825 KH Annotated Mild 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@@](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 ZINC000096085830 KH Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)C(=O)[C@@H](O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000096086045 KH Annotated Mild in-vitro CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000096086046 KH Annotated Mild in-vitro C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000096086048 KH Annotated Mild in-vitro CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)C(C)C ZINC000096086139 KH Annotated Mild C=C1[C@@H]2CC3=C(C)C(=O)O[C@]34[C@@H](CC3=C5[C@@H]4/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]4C[C@H]34)[C@@]2(C)[C@H]2C[C@@H]12 ZINC000096086260 KH Annotated Mild CC(=O)OC/C1=C\[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)C ZINC000096086285 KH Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@H]14 ZINC000096086359 KH 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]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000096086362 KH Annotated Mild C=CCN1C(=O)[C@@]2(c3cccc(F)c31)c1c(c3cc(F)ccc3oc1=O)Oc1nc(C)n(C(C)=O)c(=O)c12 ZINC000096095242 KH Annotated Mild in-vitro CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000096126689 KH Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000096126691 KH Annotated Anodyne CCS(=O)(=O)c1ccc(-c2ccccc2CN2C[C@H](O)[C@@H](O)CN(Cc3ccccc3-c3ccc(S(=O)(=O)CC)cc3)S2(=O)=O)cc1 ZINC000096126908 KH Annotated Anodyne Cc1ccc(S(=O)(=O)CN2[C@@H](c3cccc(F)c3)CCC[C@@H]2C2(OC(=O)NN3CCC(N(CCO)CCO)CC3)CC2)cc1F ZINC000096142709 KH Annotated Anodyne Cc1ccc(S(=O)(=O)CN2[C@H](c3cccc(F)c3)CCC[C@@H]2C2(OC(=O)NN3CCC(N(CCO)CCO)CC3)CC2)cc1F ZINC000096142710 KH Annotated Anodyne CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@@](=O)c1cccc2ccccc12)NS(C)(=O)=O ZINC000096142953 KH Annotated Anodyne CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@](=O)c1cccc2ccccc12)NS(C)(=O)=O ZINC000096142954 KH Annotated Anodyne CC(C)CN([C@@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000096142972 KH Annotated Anodyne CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)[C@@H]2CCOC[C@H]2N)C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000096167371 KH Annotated Anodyne CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)[C@H]2CCOC[C@H]2N)C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000096167372 KH Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)C[C@H]2O ZINC000096167524 KH Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)C[C@H]2O ZINC000096167525 KH Annotated Anodyne O=C1N(c2ccc(CC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@H]2O ZINC000096167530 KH Annotated Anodyne O=C1N(c2ccc(CC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@H]2O ZINC000096167531 KH Annotated Anodyne C[C@H](Oc1ccc(N2CC[C@]3(CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167536 KH Annotated Anodyne C[C@@H](Oc1ccc(N2CC[C@]3(CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167537 KH Annotated Anodyne C[C@H](Oc1ccc(N2CC[C@@]3(CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167538 KH Annotated Anodyne C[C@@H](Oc1ccc(N2CC[C@@]3(CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167539 KH Annotated Anodyne O=C1CN(S(=O)(=O)c2ccccc2Cl)CC[C@@]12CCN(c1ccc(OC(F)(F)F)cc1)C2=O ZINC000096167544 KH Annotated Anodyne O=C1CN(S(=O)(=O)c2ccccc2Cl)CC[C@]12CCN(c1ccc(OC(F)(F)F)cc1)C2=O ZINC000096167545 KH Annotated Anodyne C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(c2ccccc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000096167651 KH Annotated Mild CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cccc6c5OC(F)(F)O6)cccn4n3)cc2CC1 ZINC000096169757 KH Annotated Anodyne CN(C)CCOCCOCCOCCOCCOCC(=O)Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000096169934 KH Annotated Anodyne O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccc(N2CCC(CO)CC2)nc1 ZINC000096170100 KH Annotated Anodyne CN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 ZINC000096170101 KH Annotated Anodyne CN(C)C(=O)c1c(CNC(=O)c2cnc(N3CCOCC3)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 ZINC000096170102 KH Annotated Anodyne CN(C)C(=O)c1c(CNC(=O)c2cnc(N3CCC(CO)CC3)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 ZINC000096170115 KH Annotated Anodyne CS(=O)(=O)C1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1 ZINC000096170161 KH Annotated Anodyne O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(N2CCC(CO)CC2)nc1 ZINC000096170198 KH Annotated Anodyne CS(=O)(=O)C1CCN(C(=O)N2CCC(NC(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)CC2)CC1 ZINC000096170289 KH Annotated Anodyne C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1 ZINC000096170428 KH Annotated Anodyne CCOC(=O)N=[S@](=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1 ZINC000096170614 KH Annotated Anodyne CCC(=O)[C@@H]1CCCN1c1nc(C)nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 ZINC000096172434 KH Annotated Anodyne CCC(=O)[C@@H]1CCCN1c1nc(C)nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 ZINC000096172435 KH Annotated Anodyne COc1cc(OC)c(Cl)c(-c2ccc(C(=O)NC3=NC(CN4CCN(C)CC4)=CC3)c3nccnc23)c1F ZINC000096173426 KH Annotated Anodyne COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)cc3)CC(O)=NC1=O)C2 ZINC000096173575 KH Annotated Mild CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C(C)C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174175 KH Annotated Anodyne CCOC(=O)CCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O ZINC000096174177 KH Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C(F)(F)F)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174180 KH Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ncoc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174181 KH Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3cnn(C)c3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174185 KH Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCN3CCOCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174189 KH Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)[C@H]3CCC[C@@H]3C(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174190 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 ZINC000096174511 KH Annotated Anodyne COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1 ZINC000096174512 KH Annotated Anodyne COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cccc(NS(C)(=O)=O)c2)n1 ZINC000096174529 KH Annotated Anodyne COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2F)n1 ZINC000096174532 KH Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000096174615 KH Annotated Anodyne CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176157 KH Annotated Mild CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176161 KH Annotated Mild COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176162 KH Annotated Mild C[C@@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3ncc(NC4CCN(C5COC5)CC4)nc3c2)c1=O ZINC000096176168 KH Annotated Mild CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176178 KH Annotated Mild CN(C)CC(C)(C)COc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176208 KH Annotated Mild CN1CC[C@H](Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000096176213 KH Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCCO3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176214 KH Annotated Mild CN1CCC(Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)CC1 ZINC000096176218 KH Annotated Mild O=C(NCC#Cc1ccc2nccc(OC3CCNCC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176220 KH Annotated Mild CN(C)CCCNc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176226 KH Annotated Mild CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)cc12 ZINC000096176233 KH Annotated Mild CN(C)CCCCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176234 KH Annotated Mild O=C(NCC#Cc1ccc2nccc(OCC3CCOCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176237 KH Annotated Mild C[C@H](N)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176238 KH Annotated Mild CN1CC[C@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc23)C1 ZINC000096176240 KH Annotated Mild CN1CC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc23)C1 ZINC000096176243 KH Annotated Mild CN1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5cc(F)c(F)c(F)c5)c4=O)cc23)C1 ZINC000096176252 KH Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCNC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176254 KH Annotated Mild CC(C)Nc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176257 KH Annotated Mild O=C(NCC#Cc1ccc2ncnc(NCCc3ccco3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176263 KH Annotated Mild COc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1OC ZINC000096176265 KH Annotated Mild COc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1 ZINC000096176275 KH Annotated Mild CN(c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)C(C)(C)C ZINC000096176276 KH Annotated Mild CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cc(Cl)nn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176300 KH Annotated Mild CCN1CC[C@H](CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000096176304 KH Annotated Mild Cc1n[nH]cc1-c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176347 KH Annotated Mild CCN(C)c1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176357 KH Annotated Mild CCC(CC)[C@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000096176368 KH Annotated Mild Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000096176852 KH Annotated Mild CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n(C2CCOCC2)c2ncnn12 ZINC000096178242 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@@H]2CCOC2)c2nc(C)nn12 ZINC000096178243 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@H]2CCOC2)c2nc(C)nn12 ZINC000096178244 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@@H]2CCCOC2)c2ncnn12 ZINC000096178245 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@H]2CCCOC2)c2ncnn12 ZINC000096178246 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CC(OC[C@](O)(CC)CO)C2)c2ccnn12 ZINC000096178391 KH Annotated Anodyne CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CC(OC[C@@](O)(CC)CO)C2)c2ccnn12 ZINC000096178392 KH Annotated Anodyne O=C(CCn1c(=O)oc2ccccc21)N[C@@H](c1ccccc1)[C@H](O)CN(CCc1ccc2c(c1)OCO2)C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000096179275 KH Annotated Anodyne O=C(CCn1c(=O)oc2ccccc21)N[C@@H](c1ccccc1)[C@@H](O)CN(CCc1ccc2c(c1)OCO2)C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000096179276 KH Annotated Anodyne O=C(O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000096258522 KH Annotated Anodyne O=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000096258524 KH Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(OC)cc1 ZINC000096270494 KH Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(C)cc1 ZINC000096270495 KH Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1 ZINC000096270496 KH Annotated Anodyne Cc1nc(-c2ccc(N(C)C)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl ZINC000096271226 KH Annotated Anodyne Cc1nc(-c2ccc(F)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl ZINC000096271230 KH Annotated Anodyne CCOC(=O)c1cc(C#N)c(N2CCN(/C(O)=N/S(=O)(=O)c3ccc(Cl)s3)[C@H](CCC(=O)O)C2)nc1C(F)(F)F ZINC000096272845 KH Annotated Mild CCOC(=O)c1cc(C#N)c(N2CCN(/C(O)=N/S(=O)(=O)c3ccc(Cl)s3)[C@@H](CCC(=O)O)C2)nc1C(F)(F)F ZINC000096272846 KH Annotated Mild CC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1 ZINC000096272859 KH Annotated Anodyne COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1 ZINC000096273420 KH Annotated Anodyne CCN(CC)c1ncc(N(c2ccccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273499 KH Annotated Anodyne CCN(CC)c1ncc(N(C2CCCC2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273501 KH Annotated Anodyne CCN(CC)c1ncc(N(CC)c2ncccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273507 KH Annotated Anodyne CCN(CC)c1ncc(N(c2cccnc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273515 KH Annotated Anodyne CCN(CC)c1ncc(N(c2ccncc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273518 KH Annotated Anodyne CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273521 KH Annotated Anodyne CCO[C@H]1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O ZINC000096273803 KH Annotated Mild CCO[C@@H]1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O ZINC000096273804 KH Annotated Mild CCCN1C(=O)[C@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)O)c4)cc3)=N[C@@H]2N(CCC)C1=O ZINC000096282259 KH Annotated Mild CCCN1C(=O)[C@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)O)c4)cc3)=N[C@H]2N(CCC)C1=O ZINC000096282260 KH Annotated Mild CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)O)c4)cc3)=N[C@@H]2N(CCC)C1=O ZINC000096282261 KH Annotated Mild CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)O)c4)cc3)=N[C@H]2N(CCC)C1=O ZINC000096282262 KH Annotated Mild Cc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O ZINC000096283057 KH Annotated Anodyne Cc1ccc(F)cc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O ZINC000096283058 KH Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ncco1 ZINC000096283059 KH Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccno1 ZINC000096283060 KH Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N[C@H](C(N)=O)[C@@H](C)O)cn4)CC3)CC2)c1 ZINC000096283477 KH Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N[C@@H](C(N)=O)[C@@H](C)O)cn4)CC3)CC2)c1 ZINC000096283478 KH Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N[C@H](C(N)=O)[C@H](C)O)cn4)CC3)CC2)c1 ZINC000096283479 KH Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N[C@@H](C(N)=O)[C@H](C)O)cn4)CC3)CC2)c1 ZINC000096283480 KH Annotated Anodyne COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(OC(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000096284110 KH Annotated Anodyne Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000096285292 KH Annotated Anodyne CC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1 ZINC000096286504 KH Annotated Anodyne CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCC[C@@H]4C)nc3C(F)(F)F)cn2)CC1 ZINC000096286513 KH Annotated Anodyne CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCC[C@H]4C)nc3C(F)(F)F)cn2)CC1 ZINC000096286514 KH Annotated Anodyne CCNC(=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 ZINC000096300920 KH Annotated Anodyne C=CCNC(=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 ZINC000096300923 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2Cc3sccc3S2(=O)=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000096300925 KH Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000096300927 KH Annotated Mild C[C@@H]1O[C@@H](OC[C@@H]2[C@@H](O)C[C@H](O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC=C3[C@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@H](O)[C@H](O)[C@H]1O ZINC000096307604 KH Annotated Anodyne CN(C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]1CCCNC1)[C@@H](Cc1ccccc1)C(N)=O ZINC000096894162 KH Annotated Anodyne CN(C(=O)[C@H]1CCCNC1)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O ZINC000096894166 KH Annotated Anodyne C[C@@]12C[C@@H]3O[C@@]34[C@@]3(C)C(=O)C=C[C@@]5(C)CO[C@H]([C@H]35)[C@@H](OC(=O)c3ccccc3)[C@@]4(C)C1=CC[C@H]2C1=C[C@H](O)OC1=O ZINC000096900419 KH Annotated Anodyne C[C@@]12C[C@@H]3O[C@@]34[C@@]3(C)C(=O)C=C[C@@]5(C)CO[C@H]([C@H]35)[C@@H](OC(=O)c3ccccc3)[C@@]4(C)C1=CC[C@H]2C1=C[C@@H](O)OC1=O ZINC000096900420 KH Annotated Anodyne 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](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1 ZINC000096901925 KH Annotated Mild CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C ZINC000096902406 KH Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C ZINC000096902407 KH Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C ZINC000096902408 KH Annotated Anodyne C[C@@H]1C[C@]2(OC[C@](C)(O)[C@H]2O)O[C@H]2C[C@@]3(C)C4=C(C[C@@H](O)[C@]3(C)[C@H]21)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 ZINC000096902567 KH Annotated Anodyne C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57C[C@@H](O)[C@]4(C)[C@H]31)O[C@H](O)[C@]1(C)O[C@H]21 ZINC000096902652 KH Annotated Anodyne O=C1C(=O)N(Cc2cn([C@@H]3C(=O)N(c4ccc(F)cc4)[C@@H]3/C=C/c3ccccc3)nn2)c2ccc(F)cc21 ZINC000096902698 KH Annotated Anodyne CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H](O)C[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000096902845 KH Annotated Anodyne CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H](O)C[C@@H]2[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000096902941 KH Annotated Anodyne CO[C@H]1O[C@H](COCCCSCCC(=O)O)[C@@H](OCCCSCCC(=O)O)[C@@H](OCCCSCCC(=O)O)[C@H]1OCCCSCCC(=O)O ZINC000096902994 KH Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](C(C)C)NCC(F)(F)CCCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096903021 KH Annotated Mild C=CC(=O)O[C@H]1CC[C@@](C)(OC(=O)CCC)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(=O)CCC)[C@@H](OC(C)=O)[C@@]1(C)O ZINC000096903054 KH 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@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3 ZINC000096904411 KH Annotated Anodyne COC(=O)CNC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000096905091 KH Annotated Anodyne COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000096905092 KH 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@@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000096905095 KH Annotated Anodyne COC(=O)CNC(=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](C)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000096905096 KH Annotated Anodyne COC(=O)CNC(=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](C)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000096905097 KH Annotated Anodyne COc1c(C)cc2cccnc2c1N1CCCN([C@H](C(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1 ZINC000096905547 KH 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@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000096905602 KH Annotated Anodyne CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC(=O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000096905604 KH Annotated Anodyne NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1 ZINC000096905632 KH Annotated Anodyne NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CS(N)(=O)=O)c1 ZINC000096905633 KH Annotated Anodyne COCCCn1c(=O)nc(-c2ccc(N3CCN(CCOC)CC3)nc2)c2oc3ccc(Cl)cc3c21 ZINC000096906338 KH Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1ccccc1Cl)N3 ZINC000096906917 KH Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1[C@H](c1ccccc1Cl)N3 ZINC000096906918 KH Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1[C@H](c1ccccc1Cl)N3 ZINC000096906919 KH Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)N3 ZINC000096906920 KH Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)N3 ZINC000096906921 KH Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1[C@H](c1ccc(Cl)cc1)N3 ZINC000096906922 KH Annotated Anodyne COCCOCCOCCOCCN(C)c1ccc(/C=C/C(=O)c2cc3ccc(OCCOCCOCCOC)cc3oc2=O)cc1 ZINC000096907563 KH Annotated Mild COCCOCCOCCOCCN(CCOCCOCCOCCOC)c1ccc(/C=C/C(=O)c2cc3ccc(OCCOCCOCCOC)cc3oc2=O)cc1 ZINC000096907564 KH Annotated Mild CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(C)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000096907662 KH Annotated Anodyne CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000096907664 KH Annotated Anodyne CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000096907665 KH Annotated Anodyne CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)c(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000096907667 KH Annotated Anodyne O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 ZINC000096908846 KH Annotated Mild CCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)Cc1ccc(Cl)cc1 ZINC000096908993 KH Annotated Anodyne CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(Br)cc32)N1C(=O)Cc1ccc(Cl)cc1 ZINC000096909009 KH 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)n3)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909168 KH Annotated Anodyne CN1CCC2=C[C@H](OC(=O)CCCCC(=O)O[C@H]3C=C4CCN(C)[C@H]4[C@@H]4c5cc6c(cc5C(=O)O[C@H]34)OCO6)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909170 KH Annotated Anodyne C/C=C/[C@H]1[C@H](C(=O)c2c(O)c(-c3ccc(OCC(N)=O)cc3)cn(CC(N)=O)c2=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 ZINC000096909871 KH Annotated Anodyne COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000096910464 KH Annotated Anodyne Cc1cc(C)n2nc(SCc3nnc(SCn4cnc5c(Cl)cccc5c4=O)s3)nc2n1 ZINC000096910570 KH Annotated Anodyne CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 ZINC000096913228 KH Annotated Anodyne COc1ccc(CCn2c(-c3cc(OC)c(OC)c(OC)c3)nc3cc(C(=O)NCCOCCO)ccc32)cc1OC ZINC000096914542 KH Annotated Anodyne COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000096914589 KH Annotated Anodyne CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000096914590 KH Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000096914823 KH Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)/C=C\NC1=O ZINC000096914824 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@@H]([C@H](Oc1ccc(C=O)cc1)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O)C(=O)OC ZINC000096914825 KH Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](Oc1ccc(C=O)cc1)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O)C(=O)OC ZINC000096914826 KH Annotated Anodyne COC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](Oc1ccc(C=O)cc1)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O ZINC000096914844 KH Annotated Anodyne COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](Oc1ccc(C=O)cc1)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O ZINC000096914845 KH Annotated Anodyne CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3cccc4c3OCCO4)c3ccccc23)CC1 ZINC000096917785 KH Annotated Mild CCC[C@@H]1O[C@@H](CC(=O)O)C[C@@]2(SS[C@@]34C[C@@H](CC(=O)O)O[C@H](CCC)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]12O ZINC000096921450 KH Annotated Reactive CCC[C@@H]1O[C@@H](CC(=O)O)C[C@@]2(SS[C@]34C[C@@H](CC(=O)O)O[C@H](CCC)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]12O ZINC000096921451 KH Annotated Reactive CCC[C@@H]1O[C@@H](CC(=O)O)C[C@]2(SS[C@@]34C[C@@H](CC(=O)O)O[C@H](CCC)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]12O ZINC000096921452 KH Annotated Reactive CCC[C@@H]1O[C@@H](CC(=O)O)C[C@]2(SS[C@]34C[C@@H](CC(=O)O)O[C@H](CCC)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]12O ZINC000096921453 KH Annotated Reactive COc1cc(-c2c(C(=O)c3ccccc3)[nH]c3nc[nH]c(=O)c23)cc(I)c1OC ZINC000096921738 KH Annotated Anodyne O=C(Cc1cccc2ccccc12)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCCC1 ZINC000096921958 KH Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)Cc2ccccc2)[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]132 ZINC000096922411 KH Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)Cc2ccccc2)[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@H]3O[C@]132 ZINC000096922412 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924322 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O ZINC000096924323 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccccc2OC)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924331 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2cccc(OC)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924332 KH Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(OC)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 ZINC000096924333 KH Annotated Mild C=C1CC[C@@H]2[C@](C)(COC(=O)CCN(C)C)[C@H](OC(=O)CCN(C)C)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924359 KH Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 ZINC000096926950 KH Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 ZINC000096926951 KH Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21 ZINC000096926954 KH Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21 ZINC000096926955 KH Annotated Mild CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C[C@H]2C)CCc2c(F)c(F)cc(F)c21 ZINC000096927114 KH Annotated Anodyne CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C[C@@H]2C)CCc2c(F)c(F)cc(F)c21 ZINC000096927115 KH Annotated Anodyne CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C[C@H]2C)CCc2c(F)c(F)cc(F)c21 ZINC000096927116 KH Annotated Anodyne CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C[C@@H]2C)CCc2c(F)c(F)cc(F)c21 ZINC000096927117 KH Annotated Anodyne C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OC1CCCCC1 ZINC000096927509 KH Annotated Anodyne C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OCC(C)(C)C ZINC000096928040 KH Annotated Anodyne C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OC1CCCCC1 ZINC000096928042 KH Annotated Anodyne C[C@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OC1CCCCC1 ZINC000096928043 KH Annotated Anodyne C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OCC(C)(C)C ZINC000096928054 KH Annotated Anodyne C[C@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OCC(C)(C)C ZINC000096928055 KH Annotated Anodyne C=CCn1c(=O)c([C@@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 ZINC000096928178 KH 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)cc2ccccc21 ZINC000096928179 KH 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(C)ccc21 ZINC000096928186 KH 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(C)ccc21 ZINC000096928187 KH Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 ZINC000096928188 KH Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 ZINC000096928189 KH 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(OC)ccc21 ZINC000096928202 KH 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(OC)ccc21 ZINC000096928203 KH 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(Cl)cc1 ZINC000096928472 KH 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)c1ccccc1Cl ZINC000096928473 KH 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)c1cc(F)c(F)c(F)c1F ZINC000096928475 KH Annotated Mild COc1cc(-c2nc3sc4c(c3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)CCCC4)cc(OC)c1OC ZINC000096928924 KH Annotated Anodyne 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]5CO[C@](O)(C(C)(C)O)[C@H](O)C5)[C@]4(C)CC[C@@H]3[C@@]12C ZINC000096929317 KH Annotated Anodyne C=C(C)[C@@H]1C[C@@H](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 ZINC000096929320 KH Annotated Mild CCCCCCNC(=S)N/N=C(/CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C(=O)OCC ZINC000096929359 KH Annotated Mild CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)NC1CCCCC1 ZINC000096929360 KH Annotated Mild CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)NCc1cccs1 ZINC000096929362 KH Annotated Mild CN1CCN(C2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1 ZINC000096929510 KH Annotated Reactive O=C(O)CCCC(=S)N(NC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1)c1ccccc1 ZINC000096929535 KH Annotated Reactive C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O ZINC000096929786 KH Annotated Mild COc1cc([C@H](O)[C@H](CO)Oc2ccc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O)c(OC)c3)cc2OC)ccc1O ZINC000096932729 KH Annotated Anodyne NCCCOc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6cc(OCCCN)c(OCCCN)c(OCCCN)c6)nn5)cc4c3)nn2)cc1OCCCN ZINC000096933245 KH Annotated Anodyne NCCCOc1cc(-n2cc(-c3ccc4ccc(-c5cn(-c6cc(OCCCN)c(OCCCN)c(OCCCN)c6)nn5)cc4c3)nn2)cc(OCCCN)c1OCCCN ZINC000096933246 KH Annotated Anodyne O=C(O)Cc1ccc(NC(=O)CNC(=O)CCCCCC(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)cc1 ZINC000096934534 KH Annotated Clean 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]1O ZINC000096935364 KH 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(CO)cc1 ZINC000096937439 KH 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)=O)cc1 ZINC000096937444 KH Annotated Anodyne CN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1 ZINC000096938533 KH Annotated Bother O=[N+]([O-])c1c(CS(=O)(=O)c2ccc(I)cc2)nc2ccc(Br)cn12 ZINC000096939368 KH Annotated Bother NC(=O)c1ccc(-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 ZINC000096939407 KH Annotated Anodyne O=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(Br)cc(c1O)C2 ZINC000096939413 KH Annotated Anodyne CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1 ZINC000096940210 KH Annotated Anodyne CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1 ZINC000096940211 KH Annotated Anodyne CCC(C)(C)NC(=O)[C@@H](c1ccn(C)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1 ZINC000096940217 KH Annotated Anodyne COCO[C@H]1[C@@H](C)[C@H](CC/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C\CC[C@@H](O)[C@H](C)COC(N)=O)OC(=O)[C@@H]1C ZINC000096941683 KH Annotated Anodyne CC(=O)O[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@]2=O ZINC000096941701 KH Annotated Mild CC(=O)O[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@@]2=O ZINC000096941702 KH Annotated Mild COCO[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@]2=O ZINC000096941705 KH Annotated Mild COCO[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@@]2=O ZINC000096941706 KH Annotated Mild C=CC(C)(C)[C@@]12Cc3ccccc3[C@]1(O)C[C@H]1C(=O)N3[C@@H](C[C@@]4(O)c5ccccc5N[C@@]34C(C)(C)C=C)C(=O)N12 ZINC000096941854 KH Annotated Mild COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]3N=CN(CCN4CCOCC4)C(=N)[C@@H]32)cc1OC ZINC000098067409 KH Annotated Anodyne COc1ccc([C@H]2c3c(ccc4ccccc34)O[C@H]3N=CN(CCN4CCOCC4)C(=N)[C@H]23)cc1OC ZINC000098067410 KH Annotated Anodyne CCCC[C@H]1Oc2cc(OC)c([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)cc2O[C@@H]1COC ZINC000098081905 KH Annotated Anodyne CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3ccc(Br)cc3)C(=O)N2c2ccco2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000098081928 KH Annotated Anodyne CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C(=O)N1c1ccco1 ZINC000098081929 KH Annotated Anodyne O=C(COc1nc(-c2cccs2)nc2ccc(I)cc12)NN1C(=O)c2ccccc2C1=O ZINC000098082114 KH Annotated Anodyne CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc1C2=O ZINC000098082429 KH Annotated Clean C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 ZINC000098083257 KH Annotated Mild COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccc(F)cc2)=C(C)N=3)cc1 ZINC000098083359 KH Annotated Bother COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccc(F)cc2)=C(C)N=3)cc1 ZINC000098083360 KH Annotated Bother COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)ccc1O ZINC000098083828 KH Annotated Reactive COc1cc([C@H]2[C@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)ccc1O ZINC000098083829 KH Annotated Reactive COc1cc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)ccc1O ZINC000098083830 KH Annotated Reactive COc1cc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)ccc1O ZINC000098083831 KH Annotated Reactive N#CC1=C(N)OC2=C(C(=O)CC(CCBr)(CCBr)C2)[C@@]12C(=O)Nc1ccccc12 ZINC000098084400 KH Annotated Reactive N#CC1=C(N)OC2=C(C(=O)CC(CCBr)(CCBr)C2)[C@]12C(=O)Nc1ccccc12 ZINC000098084401 KH Annotated Reactive CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 ZINC000098084466 KH Annotated Bother CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 ZINC000098084467 KH Annotated Bother C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](C(=O)/C(C)=C/C)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@]1(O)COC(=O)C1 ZINC000098084794 KH Annotated Mild C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](C(=O)[C@H](C)CC)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@]1(O)COC(=O)C1 ZINC000098084795 KH Annotated Mild C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](C(=O)[C@@H](C)CC)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@]1(O)COC(=O)C1 ZINC000098084796 KH Annotated Mild CN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)CC(CCBr)(CCBr)C3)c2ccccc21 ZINC000098085015 KH Annotated Reactive CN1C(=O)[C@]2(C(C#N)=C(N)OC3=C2C(=O)CC(CCBr)(CCBr)C3)c2ccccc21 ZINC000098085016 KH Annotated Reactive CO[C@H]1[C@@H](CNCCCCCCCCCCCCNC[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000098085017 KH Annotated Anodyne CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3cccc(C#N)c3)C(=O)N2Cc2ccc(Br)cc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000098085307 KH Annotated Mild CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(c2cccc(C#N)c2)C(=O)N1Cc1ccc(Br)cc1 ZINC000098085308 KH Annotated Mild COc1ccc(CN2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C[C@@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1 ZINC000098085309 KH Annotated Anodyne COc1ccc(CN2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C[C@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1 ZINC000098085310 KH Annotated Anodyne C[C@@H]1COc2c1ccc1c2c(-c2ccc[nH]c2=O)c(C(=O)NS(C)(=O)=O)n1Cc1cc(F)ccc1F ZINC000098207786 KH Annotated Anodyne Cc1ncc(COP(=O)(O)O)c(CNc2cc3cc(Oc4ccccc4)ccc3n3c(=O)[nH]nc23)c1O ZINC000098207885 KH Annotated Anodyne CN1CCN(Cc2ccc(C#Cc3ccc(-c4cc(C(=O)NO)cnc4-n4cnc5ccccc54)cc3)cn2)CC1 ZINC000098208265 KH Annotated Mild CN(Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 ZINC000098208779 KH Annotated Anodyne CC/C=C/[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O ZINC000098208838 KH Annotated Anodyne in-vitro CCCCCC[C@H]1C(=O)O[C@H](C)C/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000098208893 KH Annotated Anodyne in-vitro COc1ccc(CNC(=O)c2ccccc2CN(C)Cc2ccc3c(c2C(=O)O)OC[C@H](CCC(=O)O)O3)cc1 ZINC000098208916 KH Annotated Anodyne Cc1cc2c(c3oc([C@]4(C)O[C@H]4[C@@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(O)c([C@H]3C[C@](C)(N(C)C)[C@H](O)[C@H](C)O3)cc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1C2=O ZINC000098208991 KH Annotated Anodyne in-vitro NC(=O)c1ccc(S(=O)(=O)N(CCCc2ccccc2)[C@H]2CNC[C@@H]2NCc2ccc(C(F)(F)F)cc2)cc1 ZINC000098209048 KH Annotated Anodyne CN(Cc1ccccc1C(=O)NCc1ccco1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 ZINC000098209220 KH Annotated Anodyne O=C(Nc1ccc(C[P@](=O)(O)O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](CO)N[C@H](O)C(Cl)Cl)cc1)C(F)(F)F ZINC000098209440 KH Annotated Reactive O=C(O)CC[C@H]1COc2c(ccc(CNCc3ccccc3C(=O)NCc3ccccc3)c2C(=O)O)O1 ZINC000098209521 KH Annotated Anodyne