CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O ZINC000100080432 HB Annotated Anodyne in-vitro CC(C)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100162641 HB Annotated Anodyne CC1=CC(=O)C[C@@H](C)[C@]12CC[C@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000100776859 HB Annotated Mild in-man endogenous CC1=CC(=O)C[C@H](C)[C@]12CC[C@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000100776861 HB Annotated Mild in-man endogenous CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000100776863 HB Annotated Mild in-man endogenous CC1=CC(=O)C[C@H](C)[C@@]12CC[C@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000100776865 HB Annotated Mild in-man endogenous C=C1[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000100783960 HB Annotated Mild in-man endogenous C=C1[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000100783961 HB Annotated Mild in-man endogenous C=C1[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000100783963 HB Annotated Mild in-man endogenous C=C1[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000100783965 HB Annotated Mild in-man endogenous CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(O[C@@H]4CCOC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100797491 HB Annotated Mild COC(COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21)OC ZINC000100800257 HB Annotated Mild CCCCOCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000100803472 HB Annotated Mild C=CCSCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000100803756 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(Cc4ccccc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100804251 HB Annotated Mild NC1=N/C(=C\[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)C(=O)N1 ZINC000100822205 HB Annotated Anodyne NC1=N/C(=C\[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)C(=O)N1 ZINC000100822207 HB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCOCC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100945214 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100959966 HB Annotated Mild CCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000100960009 HB Annotated Mild CCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000100960015 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100992107 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100992111 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCO)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000100999162 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCO)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000100999166 HB Annotated Mild C=C(Cl)CNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000100999750 HB Annotated Mild C=C(Cl)CNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000100999752 HB Annotated Mild C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](O)C[C@H]2O ZINC000101134402 HB Annotated Mild CC(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(COC(C)=O)C(=O)[C@@H]3[C@H]12 ZINC000101236729 HB Annotated Anodyne COC(C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O)OC ZINC000101237119 HB Annotated Mild COC(C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@@]1(OC)[C@H]2COC(N)=O)OC ZINC000101237124 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101254686 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4CCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101254689 HB Annotated Mild C#CC(C)(C)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000101360604 HB Annotated Mild C#CC(C)(C)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000101360607 HB Annotated Mild CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@H](NC(=O)CO)[C@H]4C3)c(F)c2)C(=O)O1 ZINC000101363672 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\C[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101384802 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\C[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101384807 HB Annotated Mild COC[C@]12CC[C@H]3O[C@H]1N[C@@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000101433730 HB Annotated Anodyne COC[C@]12CC[C@H]3O[C@H]1N[C@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000101433733 HB Annotated Anodyne COC[C@]12CC[C@H]3O[C@@H]1N[C@@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000101433737 HB Annotated Anodyne COC[C@]12CC[C@H]3O[C@@H]1N[C@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000101433741 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCCl)C3=O)N1C[C@H]1N[C@H]12 ZINC000101481291 HB Annotated Reactive CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCCl)C3=O)N1C[C@H]1N[C@H]12 ZINC000101481293 HB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101521108 HB Annotated Mild COc1c(C)c(O)c2c(c1O)[C@@H](CO)N1[C@@H]3[C@H]2N2CCO[C@H]2[C@@H]2C[C@H]([C@H]1O)N(C)[C@H]32 ZINC000101536258 HB Annotated Clean CO[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000101717587 HB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSC(C)C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000102204591 HB Annotated Mild O=C1[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(Cc3cc4c(cc3Cl)OCO4)c(=O)n12 ZINC000102730315 HB Annotated Anodyne O=C(c1ccc(O)c([C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)c1O)[C@@H](O)Cc1ccc(O)c(O)c1 ZINC000102943786 HB Annotated Anodyne COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)[C@@H](C)[C@@H]1[C@@H]2C(=O)OC ZINC000102948017 HB Annotated Anodyne COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)[C@@H](C)[C@@H]1[C@@H]2C(=O)OC ZINC000102948021 HB Annotated Anodyne CO[C@H](COC(=O)N1CCN(C=O)CC1)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O ZINC000102976156 HB Annotated Mild COC(=O)C1=C(O)[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 ZINC000103014058 HB Annotated Anodyne COC(=O)C1=C(O)[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 ZINC000103014059 HB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@H]2N1C(=S)SC ZINC000103108181 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@H]2N1C(=O)SC ZINC000103108185 HB Annotated Mild CC(=O)O[C@]1(C)CC[C@@H](O)[C@]23CO[C@@](O)([C@@H](O)[C@@H]21)[C@]12C(=O)[C@H](C)[C@H](CC[C@@H]31)[C@H]2O ZINC000103139271 HB Annotated Anodyne CC(=O)O[C@]1(C)[C@@H](O)C[C@@H](O)[C@]23CO[C@@](O)([C@@H](O)[C@H]12)[C@@]12C[C@@H](CC[C@@H]31)[C@@H](C)C2=O ZINC000103139274 HB Annotated Anodyne O=C1NC(NNC(=O)c2ccccc2)=N[C@@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1 ZINC000103168207 HB Annotated Reactive O=C1NC(NNC(=O)c2ccccc2)=N[C@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1 ZINC000103168209 HB Annotated Reactive COc1nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)nc(OC)n1 ZINC000103196908 HB Annotated Anodyne CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000103201937 HB Annotated Mild C#CCN1C(=O)[C@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000103267585 HB Annotated Mild C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000103267588 HB Annotated Mild NCC(=O)Nc1cc(CO)cc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1 ZINC000103271322 HB Annotated Anodyne Cn1c(=O)c2c(nc(Cl)n2Cc2cn(CCCP(=O)(O)O)nn2)n(C)c1=O ZINC000103279804 HB Annotated Anodyne O=C(c1ccccc1)n1c(=O)ccn(Cc2cn(CCCP(=O)(O)O)nn2)c1=O ZINC000103279810 HB Annotated Anodyne CO/N=C(\C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(C)CS1)C1=CS[C@H](N)N1 ZINC000103536188 HB Annotated Mild CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(C)CS1)C1=CS[C@H](N)N1 ZINC000103536194 HB Annotated Mild CO/N=C(\C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(C)CS1)C1=CS[C@@H](N)N1 ZINC000103536199 HB Annotated Mild CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(C)CS1)C1=CS[C@@H](N)N1 ZINC000103536206 HB Annotated Mild C#CCN1C(=O)[C@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000104416088 HB Annotated Mild CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000104865530 HB Annotated Mild in-man CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000104865535 HB Annotated Mild Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000105512278 HB Annotated Anodyne C=C1CO[C@H]([C@@](NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)(OC)C(=O)O)N=C1C(=O)O ZINC000012504486 HB Annotated Mild in-vivo O=C1C=CC(=NC2=c3ccccc3=C(c3ccc(C(=O)NCCO)cc3)NN2)C=C1 ZINC000013130276 HB Annotated Mild Cn1c(=O)c2c(ncn2CC(=O)NN/C=C2\C=NN=C2c2ccc(F)cc2)n(C)c1=O ZINC000013132473 HB Annotated Reactive CCOC(=O)C[C@@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)[C@@H](C(=O)OCC)[C@@H]12 ZINC000013142591 HB Annotated Anodyne CCOC(=O)C[C@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)[C@@H](C(=O)OCC)[C@@H]12 ZINC000013142592 HB Annotated Anodyne CC(=O)N/C=C\[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@@H]2C1 ZINC000013368705 HB Annotated Anodyne CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)O)[C@@H]2C1 ZINC000013383677 HB Annotated Anodyne in-vitro CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)O)[C@H]2C1 ZINC000013383679 HB Annotated Anodyne in-vitro CC(=O)N/C=C/[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)O)[C@H]2C1 ZINC000013383680 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000013482633 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000013482636 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000013482639 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)([C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000013482645 HB Annotated Anodyne C#C[C@H](CC(=O)O)NC(=O)CN1CCc2cc(F)c(N3CCNCC3)cc2C1=O ZINC000013760116 HB Annotated Mild CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(CCCN=C(N)N)=NO1)C(=O)O ZINC000013763467 HB Annotated Mild CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(CCCN=C(N)N)=NO1)C(=O)O ZINC000013763469 HB Annotated Mild NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)cc1Cl ZINC000013799081 HB Annotated Anodyne O=CNC[C@@H](O)c1ccc(O)c(-c2cc([C@@H](O)[C@@H](NC=O)C(=O)O)ccc2O)c1 ZINC000013891404 HB Annotated Anodyne CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1 ZINC000013908168 HB Annotated Reactive C=C(C)C[C@@H](NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)[C@@]1(CO)CO1 ZINC000013914818 HB Annotated Mild in-vitro C=C(C)C[C@@H](NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)[C@]1(CO)CO1 ZINC000013914820 HB Annotated Mild in-vitro C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)[C@]1(CO)CO1 ZINC000013914821 HB Annotated Mild in-vitro CO[C@@H]1[C@H](O)[C@@](O)(C(C)C)C2=C3[C@H](OC2=O)[C@@H](O)[C@]2(C[C@@H]([C@H](C)O)C(=O)O2)[C@@]31C ZINC000135778621 HB Annotated Anodyne C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000135791112 HB Annotated Mild COC(=O)[C@@]1(O)C(OC)=CC(=O)[C@]1(O)c1oc2cc(OC)cc(O)c2c(=O)c1OC ZINC000136973358 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(Br)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C ZINC000137058970 HB Annotated Mild C=C1CC[C@@H](O)[C@]2(CO)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000137631867 HB Annotated Mild Cc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O ZINC000137747636 HB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSCC4CC4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000137896190 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000138350999 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC[C@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000138351143 HB Annotated Mild COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)n(C)c2=O)[C@@H]1O ZINC000138477706 HB Annotated Anodyne CS/C=C/CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000138584044 HB Annotated Mild CC(=O)O[C@H]1[C@H]2OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]([C@@]4(C)[C@H](O)C(=O)C=C(C)[C@H]14)[C@@]23C ZINC000138719633 HB Annotated Mild C[S@@](=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)C[C@@H]4O[C@@H]4[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34 ZINC000138724226 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000139216837 HB Annotated Reactive CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000139216951 HB Annotated Reactive CC[C@@H](C#N)CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000139691567 HB Annotated Mild CC(C)(O)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C1 ZINC000139912448 HB Annotated Anodyne C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014438745 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014438747 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014438748 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014438750 HB Annotated Mild in-man CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014439069 HB Annotated Mild in-man CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014439071 HB Annotated Mild in-man CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014439073 HB Annotated Mild in-man CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014439075 HB Annotated Mild in-man CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000141121662 HB Annotated Mild Cc1ncc(CO)c(CNCCCC(O)(P(=O)(O)O)P(=O)(O)O)c1O ZINC000141631055 HB Annotated Anodyne in-vivo CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C[C@@H](O)C[C@](C)(O)[C@H]2C1 ZINC000142421921 HB Annotated Anodyne C[C@@H](O)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@@H](O)[C@@H]3Cl)[C@H]3O[C@@]231 ZINC000144204014 HB Annotated Reactive CS/C=C/CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000144935872 HB Annotated Mild CC[C@@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592854 HB Annotated Mild in-man CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592855 HB Annotated Mild in-man CC[C@@H](C)CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592856 HB Annotated Mild in-man CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592857 HB Annotated Mild in-man CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592858 HB Annotated Mild in-man CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592859 HB Annotated Mild in-man CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592860 HB Annotated Mild in-man CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014592861 HB Annotated Mild in-man CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593536 HB Annotated Mild in-man CSCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593537 HB Annotated Mild in-man CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593538 HB Annotated Mild in-man CSCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593539 HB Annotated Mild in-man O=C(O)C1=N[C@@H](C(=O)O)CC(/C=C/N2c3c(cc(C(=O)O)oc3=O)C[C@H]2C(=O)O)=C1 ZINC000014611336 HB Annotated Anodyne CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@@H]1O ZINC000014618074 HB Annotated Anodyne CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@@H]1O ZINC000014618075 HB Annotated Anodyne CO[C@@H](C(=O)[C@@H](O)[C@@H](C)O)[C@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@@H]1O ZINC000014618076 HB Annotated Anodyne C[C@H]1OC2=C(C(=O)[C@]3(O)C[C@@]45SS[C@@](CO)(NC4=O)C(=O)N5[C@@H]3C2)C1(C)C ZINC000014653156 HB Annotated Reactive CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@H](C(C)(C)OS(=O)(=O)O)[C@@H]2C1 ZINC000014920447 HB Annotated Anodyne in-vitro NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCO)C(CN1CCOCC1)=C2 ZINC000014948032 HB Annotated Anodyne C=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000146283486 HB Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000146808796 HB Annotated Mild C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000146809001 HB Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc(C(=N)CO)c(O)c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000147544815 HB Annotated Anodyne NC1=N[C@@]23[C@H](O)[C@@H](O)CN2C(=O)c2c([nH]c(Br)c2Br)[C@H]3N1 ZINC000147808339 HB Annotated Anodyne O=C1c2ccccc2C(=O)c2c(NCCNCCO)nnc(NCCNCCO)c21 ZINC000001544923 HB Annotated Clean CO[C@@H](COC(=O)N1CCN(C=O)CC1)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O ZINC000001584773 HB Annotated Mild Cc1ccc(-c2nc3ccccc3c(=O)n2NC[C@]2(O)OC[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000001619971 HB Annotated Anodyne Nc1nnc(/N=C(\O)C2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)[nH]1 ZINC000001629328 HB Annotated Mild COc1ccc(C[C@H](N)C(=O)N2C[C@@H](CO)C[C@@H](n3ccc(=O)[nH]c3=O)C2)cc1 ZINC000001634358 HB Annotated Anodyne COc1nc2c(c(=O)n1C)N(C(C)=O)[C@@H]1[C@@H](N2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000001638979 HB Annotated Anodyne COc1nc2c(c(=O)n1C)N(C(C)=O)[C@H]1[C@@H](N2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000001638980 HB Annotated Anodyne COc1nc2c(c(=O)n1C)N(C(C)=O)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N2 ZINC000001638981 HB Annotated Anodyne COc1nc2c(c(=O)n1C)N(C(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N2 ZINC000001638982 HB Annotated Anodyne CCOC(=O)[C@](O)(NC(=O)N[C@@](O)(C(=O)OCC)C(F)(F)F)C(F)(F)F ZINC000001856237 HB Annotated Anodyne CCOC(=O)[C@@](O)(NC(=O)N[C@](O)(C(=O)OCC)C(F)(F)F)C(F)(F)F ZINC000001856242 HB Annotated Anodyne COC(=O)C[C@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@H]1C=C(C)C ZINC000001856325 HB Annotated Anodyne O=C1NC(=S)NC(=O)C1C(c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O ZINC000001863756 HB Annotated Anodyne CC1=CC(=O)C[C@@H](C)[C@]12CC[C@@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000015117069 HB Annotated Mild in-man CC1=CC(=O)C[C@H](C)[C@]12CC[C@@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000015117071 HB Annotated Mild in-man CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000015117073 HB Annotated Mild in-man CC1=CC(=O)C[C@H](C)[C@@]12CC[C@@H]([C@@](C)(CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000015117075 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000015272656 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000015272660 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000015272663 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000015272667 HB Annotated Mild in-man O=C(O)C1=C/C(=C/C=N/[C@@H](Cc2cc(C(=O)O)oc(=O)c2)C(=O)O)C[C@@H](C(=O)O)N1 ZINC000154804409 HB Annotated Mild C=C1CO[C@H]([C@@](C=O)(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)OC)N=C1C(=O)O ZINC000015529397 HB Annotated Mild C[C@H](NC(=O)CNC(=O)[C@H](NC(=N)N)C1CCCCC1)C(=O)NCCCS ZINC000015677257 HB Annotated Mild in-vitro CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(CCO)C(=O)[C@@]21Cc1ccccc1 ZINC000015941150 HB Annotated Anodyne Cc1nc2c(cc1C(=O)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O)c(=O)n(C)c(=O)n2C ZINC000015974053 HB Annotated Reactive Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccc2F)c1CN1CCOCC1 ZINC000015994202 HB Annotated Reactive CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCSC)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168288419 HB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OC3CCOCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168600139 HB Annotated Mild O=C(O)CN[C@H]1[C@@H]2C(=O)C=C3S[C@@H]4C[C@@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000169295328 HB Annotated Mild O=C(O)CN[C@@H]1[C@H]2C(=O)C=C3S[C@@H]4C[C@@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000169295329 HB Annotated Mild O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@@H]4C[C@@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000169295330 HB Annotated Mild O=C1NC(NNC(=O)c2ccccc2)=N[C@@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1 ZINC000169301798 HB Annotated Reactive O=C1NC(NNC(=O)c2ccccc2)=N[C@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1 ZINC000169301799 HB Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(O[C@@H]4CCOC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169309176 HB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(O[C@@H]3CCOC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169309181 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(O[C@@H]4CCOC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169309184 HB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(O[C@@H]3CCOC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169309188 HB Annotated Mild COC(COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21)OC ZINC000169310861 HB Annotated Mild COC(COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21)OC ZINC000169310862 HB Annotated Mild CCOC(=O)CNC(=O)N(C)c1ncnc2c1ncn2C(=O)NCC(=O)OCC ZINC000169317206 HB Annotated Anodyne CS(=O)(=O)OCCN[P@@]1(=O)OCC[C@@H](OO)N1CCOS(C)(=O)=O ZINC000169319584 HB Annotated Reactive CS(=O)(=O)OCCN[P@]1(=O)OCC[C@@H](OO)N1CCOS(C)(=O)=O ZINC000169319587 HB Annotated Reactive CS(=O)(=O)OCCN[P@@]1(=O)OCC[C@H](OO)N1CCOS(C)(=O)=O ZINC000169319589 HB Annotated Reactive CS(=O)(=O)OCCN[P@]1(=O)OCC[C@H](OO)N1CCOS(C)(=O)=O ZINC000169319590 HB Annotated Reactive NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1Cl ZINC000169322926 HB Annotated Anodyne CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)Nc1nc(=O)[nH]cc1F)C(=O)O ZINC000169324960 HB Annotated Anodyne CCc1ccc2occ(-c3nnnn3[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1 ZINC000169330363 HB Annotated Anodyne CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000169331210 HB Annotated Anodyne CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000169331213 HB Annotated Anodyne CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000169331214 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169334512 HB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCSC)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169334513 HB Annotated Mild CCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169334519 HB Annotated Mild COC[C@@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169334772 HB Annotated Mild COC[C@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169334775 HB Annotated Mild COC[C@@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169334778 HB Annotated Mild CO[C@H]1O[C@H]2[C@H](O[C@H]1OC)[C@@H](OCCO)[C@H](OCC(=O)O)O[C@@H]2COCC(C)C ZINC000169346807 HB Annotated Anodyne CO[C@H]1O[C@H]2[C@H](O[C@@H]1OC)[C@@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H]2OCCO ZINC000169346809 HB Annotated Anodyne CO[C@@H]1O[C@H]2[C@H](O[C@H]1OC)[C@@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H]2OCCO ZINC000169346811 HB Annotated Anodyne CO[C@H]1O[C@H]2[C@H](O[C@H]1OC)[C@@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H]2OCCO ZINC000169346813 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169359273 HB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OC[C@@H]3CCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169359274 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCO4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169359275 HB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OC[C@@H]3CCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169359276 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\C[C@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169360556 HB Annotated Mild C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000169364155 HB Annotated Mild CC(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(COC(C)=O)C(=O)[C@@H]21 ZINC000169369571 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(COC(C)=O)C(=O)[C@@H]34)[C@H]2C1=O ZINC000169369572 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(COC(C)=O)C(=O)[C@@H]5[C@@H]34)[C@H]2C1=O ZINC000169369573 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(COC(C)=O)C(=O)[C@H]43)[C@H]2C1=O ZINC000169369574 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169370315 HB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(N[C@@H]3CCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169370316 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4CCCO4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169370317 HB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(N[C@@H]3CCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169370318 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCOCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169372980 HB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OC3CCOCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169372981 HB Annotated Mild Cc1ccc(-c2nc3ccccc3c(=O)n2NC[C@@]2(O)OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000017194053 HB Annotated Anodyne Cc1ccc(-c2nc3ccccc3c(=O)n2NC[C@]2(O)OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000017194056 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000017222542 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@H]([C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000017222548 HB Annotated Anodyne CCOC(=O)[C@@](O)(NC(=O)N[C@@](O)(C(=O)OCC)C(F)(F)F)C(F)(F)F ZINC000017256337 HB Annotated Anodyne COC(=O)C[C@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1C=C(C)C ZINC000017256422 HB Annotated Anodyne COC(=O)C[C@@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1C=C(C)C ZINC000017256425 HB Annotated Anodyne COC(=O)C[C@@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@H]1C=C(C)C ZINC000017256430 HB Annotated Anodyne CCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000194993645 HB Annotated Mild COC[C@@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000194994818 HB Annotated Mild COC[C@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000194994831 HB Annotated Mild COC(COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21)OC ZINC000195035271 HB Annotated Mild CC(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(C)=O)C(=O)[C@@H]2[C@H]31 ZINC000195236706 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(C)=O)C(=O)[C@@H]2[C@H]31 ZINC000195236722 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(COC(C)=O)C(=O)[C@@H]3[C@H]12 ZINC000195236733 HB Annotated Anodyne O=C(O)CN[C@@H]1[C@@H]2C(=O)C=C3S[C@@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000195291580 HB Annotated Mild O=C(O)CN[C@H]1[C@@H]2C(=O)C=C3S[C@@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000195291591 HB Annotated Mild O=C(O)CN[C@@H]1[C@H]2C(=O)C=C3S[C@@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000195291601 HB Annotated Mild O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000195291613 HB Annotated Mild CO[C@H]1O[C@@H]2[C@H](OCCO)[C@H](OCC(=O)O)O[C@H](COCC(C)C)[C@H]2O[C@@H]1OC ZINC000195433313 HB Annotated Anodyne CO[C@H]1O[C@H]2[C@@H](O[C@@H]1OC)[C@@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H]2OCCO ZINC000195433319 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000195514183 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000195514185 HB Annotated Anodyne O=C1C=C[C@H](O)[C@@H]2[C@H]1C[C@]13SS[C@]4(C[C@H]5C(=O)C=C[C@@H](O)[C@@H]5N4C1=O)C(=O)N23 ZINC000195515218 HB Annotated Reactive O=C1C=C[C@H](O)[C@@H]2[C@H]1C[C@]13SS[C@]4(C[C@H]5C(=O)C=C[C@H](O)[C@@H]5N4C1=O)C(=O)N23 ZINC000195515219 HB Annotated Reactive O=C1C=C[C@@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000195515221 HB Annotated Reactive O=C1C=C[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000195515223 HB Annotated Reactive C=C[C@@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O ZINC000198270550 HB Annotated Mild O=c1c2cc(O)c(O)cc2oc2c(O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000198448643 HB Annotated Clean Cc1ccc2nc(CN(C)C(=O)[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)[nH]c2c1 ZINC000199400317 HB Annotated Anodyne C[C@@H](CO)C1=CC[C@@]2(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@](C)(O)[C@@H]2C1 ZINC000199544566 HB Annotated Anodyne C[C@H](CO)C1=CC[C@@]2(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@](C)(O)[C@@H]2C1 ZINC000199544579 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCOCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000002006574 HB Annotated Mild C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)C[C@H](O)C(=O)C(C)=C2C1 ZINC000200397799 HB Annotated Mild COCCNS(=O)(=O)c1ccc2c(c1)=C(NNc1ccccc1[N+](=O)[O-])C(=O)N=2 ZINC000200775279 HB Annotated Bother CCS(=O)(=O)N1CCN(Cc2noc(CCC(=O)N3CCOCC3)n2)CC1 ZINC000020562377 HB Annotated Anodyne CN1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1 ZINC000020688699 HB Annotated Anodyne C=C(CO)[C@@H]1CC(=O)[C@H]2CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)[C@@]2(C)C1 ZINC000205258068 HB Annotated Mild CC(=O)[C@@H]1C[C@@H](O)[C@@H]2[C@@H](O)[C@@]1(C[C@H]1OC(=O)C(C)(C)[C@]1(O)CCO)C[C@@]2(C)O ZINC000205950647 HB Annotated Anodyne COCC(=O)N1[C@@H]2Cn3c(ccc(Br)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO ZINC000206065326 HB Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2S(C)(=O)=O ZINC000206065485 HB Annotated Anodyne O=C1NC(=O)N(C2CC2)[C@@H]2NC[C@H](C(=O)N3CCN(Cc4ccccn4)CC3)C[C@@H]12 ZINC000207062689 HB Annotated Anodyne O=C1NC(=O)N(C2CC2)[C@@H]2NC[C@@H](C(=O)N3CCN(Cc4ccccn4)CC3)C[C@@H]12 ZINC000207062738 HB Annotated Anodyne O=C1NC(=O)N(C2CC2)[C@@H]2NC[C@H](C(=O)N3CCN(Cc4ccccn4)CC3)C[C@H]12 ZINC000207062780 HB Annotated Anodyne O=C1NC(=O)N(C2CC2)[C@@H]2NC[C@@H](C(=O)N3CCN(Cc4ccccn4)CC3)C[C@H]12 ZINC000207062825 HB Annotated Anodyne COCCN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)[C@H]1N ZINC000210214518 HB Annotated Anodyne COCCN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)[C@@H]1N ZINC000210214553 HB Annotated Anodyne CC1=C(C(=O)NCCCN2CCCC2=O)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887509 HB Annotated Anodyne CNC(=O)c1c(C(N)=O)nn2c1CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000215758697 HB Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000215762956 HB Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@](C)(O)CO)cc1-2 ZINC000219510699 HB Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@@](C)(O)CO)cc1-2 ZINC000219510783 HB Annotated Mild O=C(CN1CCNCCN(CC(=O)N2CCCCC2)CCNCC1)N1CCCCC1 ZINC000022026904 HB Annotated Anodyne CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C2(COC2)CO3)C1=O ZINC000220010928 HB Annotated Mild O=C(Nc1nc2c(s1)CNCC2)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O ZINC000220104431 HB Annotated Mild Nc1nc(N2CCOCC2)c2ncn(CC(=O)NCCCCCC(=O)NO)c2n1 ZINC000221275239 HB Annotated Bother C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230093013 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230093017 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230093089 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230093096 HB Annotated Mild in-man C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000238732058 HB Annotated Mild COc1cc(C)c2c(=O)cc(C[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238732700 HB Annotated Anodyne CS/C=C\CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238732752 HB Annotated Mild C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)[C@@H]1CCC(=C)[C@H]21 ZINC000238733618 HB Annotated Mild CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SCC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000238733780 HB Annotated Anodyne CCC[C@@H](CC)/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238734428 HB Annotated Mild CSCCCC/C(=N\S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238734657 HB Annotated Mild CC(C)CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238734944 HB Annotated Mild C=NC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)C(N=C)=C(C)C)=C(C)C ZINC000238736448 HB Annotated Mild CC(=O)O[C@@H](C)[C@H](O)[C@H](/C=C/[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O ZINC000238736928 HB Annotated Anodyne C=C[C@@H](CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O ZINC000238737587 HB Annotated Mild COC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O ZINC000238737850 HB Annotated Anodyne CC1=CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000238738866 HB Annotated Anodyne C[C@H](Cl)[C@@]1(O)C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 ZINC000238739215 HB Annotated Reactive CO[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](COC(C)=O)N(C)C(C)=O ZINC000238741019 HB Annotated Anodyne CC1=C[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)NC1=O ZINC000238741218 HB Annotated Anodyne CCC[C@@H]1C[C@@H](NC(=O)[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1 ZINC000238741641 HB Annotated Anodyne C[C@@H]1C[C@@H](O)[C@@H](O)[C@@]2(O[C@H](CC(=O)O)C[C@@]34O[C@@]23C(=O)c2c(O)cccc2C4=O)O1 ZINC000238742710 HB Annotated Clean C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(COC(C)=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 ZINC000238743445 HB Annotated Mild CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SCC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000238743843 HB Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000238745651 HB Annotated Mild O=C1CC[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)CC[C@@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000238745726 HB Annotated Reactive CC1=CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000238746727 HB Annotated Anodyne CN1CC[C@@]23C(=O)C[C@]4(O)[C@@H]5[C@@H]2N(C(=O)C[C@H]5OC[C@H]2O[C@]24C1)c1c(O)cccc13 ZINC000238747416 HB Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=C)[C@@H]1CCC(=C)[C@H]21 ZINC000238748179 HB Annotated Mild CO[C@@H]1[C@H](O)[C@@](O)(C(C)C)C2=C3[C@H](OC2=O)[C@@H](O)[C@]2(C[C@H]([C@H](C)O)C(=O)O2)[C@@]31C ZINC000238749457 HB Annotated Anodyne CO[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238751087 HB Annotated Anodyne CO[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238751421 HB Annotated Anodyne C[C@H](O)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)CC(C)(C)O)[C@@H]12)C(C)(C)O ZINC000238751911 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccc(O)c(O)c1C2=O ZINC000238752110 HB Annotated Clean CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]23CO[C@@](C)(CC[C@@H]2O)[C@@H]3C1 ZINC000238752304 HB Annotated Anodyne CSC(SC)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)c1ccccc1)[C@@H](C)O ZINC000238753511 HB Annotated Anodyne COc1c2c(cc3c1OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3)C=CCO2 ZINC000238754062 HB Annotated Anodyne C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl ZINC000238754252 HB Annotated Reactive CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)[C@@](C)(O)[C@H](C)O)[C@H]12)[C@@H](C)O ZINC000238754400 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O ZINC000238754900 HB Annotated Anodyne CC(C)C1=C[C@@]2(O)[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)[C@H](O)C1 ZINC000238755496 HB Annotated Anodyne C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000238755946 HB Annotated Mild C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000238757228 HB Annotated Mild C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O ZINC000238758262 HB Annotated Mild C=C[C@@](C)(O)CC/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O ZINC000238759104 HB Annotated Mild CC(C)[C@H]1CC[C@H](C)[C@]2(O)C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(CO)=C[C@H]12 ZINC000238759166 HB Annotated Anodyne CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@]3(C)O[C@]34CC[C@@](C)(O)[C@@H](O4)[C@@]2(O)OC1=O ZINC000238759210 HB Annotated Anodyne CCC[C@@H](CC)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238759593 HB Annotated Mild O=C1C=C[C@@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)C=C[C@H](O)[C@@H]5N4C1=O)C(=O)N23 ZINC000238759806 HB Annotated Reactive C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2C1 ZINC000238760076 HB Annotated Mild COc1cc2c(cc1O)[C@H](c1cc(O)c(O)c(O)c1)[C@@](O)(C(=O)O)[C@](O)(CO)C2 ZINC000238760243 HB Annotated Clean CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@@H](O)CC[C@](C)(O)[C@@H]2C1 ZINC000238760262 HB Annotated Anodyne CCC[C@@H]1C[C@@H](NC(=O)[C@@H]([C@H](C)O)[C@@H]2O[C@H](SCC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1 ZINC000238760469 HB Annotated Anodyne COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238760902 HB Annotated Anodyne CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238761024 HB Annotated Mild CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238762002 HB Annotated Mild CO[C@H](C(=O)[C@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O ZINC000238762044 HB Annotated Anodyne C=C[C@]1(C(C)=O)C(=O)O[C@@H]2CC[N+]3(C)CC=C(COC(=O)[C@@](C)(O)[C@@H](C)[C@H]1O)[C@]23O ZINC000238763175 HB Annotated Mild C=CCCCCC/S(=N\OS(=O)(=O)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238763238 HB Annotated Mild C[C@@H]1CCC(=O)C[C@H](OOS(=O)(=O)O)[C@@H](OCOS(=O)(=O)O)CC(=O)O1 ZINC000238763493 HB Annotated Reactive CC(C)(O)[C@H]1CC[C@]2(C)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@](C)(O)[C@H]2C1 ZINC000238763928 HB Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@@](C)(CO)CC[C@@H]2OC(C)=O ZINC000238765606 HB Annotated Mild CC(C)C[C@H](NC(=N)[C@H](O)[C@H](O)[C@H](N)CC(=O)O)[C@H]1Cc2cccc(O)c2C(=O)O1 ZINC000238765712 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000238767345 HB Annotated Anodyne C[C@H]1O[C@@H]([C@@H]2[C@H](O)C[C@@H]3OC(c4ccc(O)cc4)=CC(=O)[C@@H]3[C@@H]2O)C[C@@H](O)[C@H]1O ZINC000238767480 HB Annotated Mild C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@](C)(O)[C@@H]2CCNCCC=C2C1(C)C ZINC000238767588 HB Annotated Anodyne CO[C@@]1(C)C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238767975 HB Annotated Anodyne CN1CC[C@]23C(=O)C[C@]4(O)[C@H]5[C@H](CC(=O)N(c6c(O)cccc62)[C@@H]53)OC[C@H]2O[C@]24C1 ZINC000238768284 HB Annotated Anodyne CC(=O)O[C@@H](C)[C@H](/C=C/[C@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O ZINC000238768496 HB Annotated Anodyne OCc1cc(O)c2c(c1)[C@@H]([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)ccc(O)c1O2 ZINC000238769180 HB Annotated Anodyne CC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@H]3CC(=O)O[C@H](C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238771334 HB Annotated Anodyne CC(/C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CO ZINC000238772184 HB Annotated Anodyne CC(=C/CO)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238772196 HB Annotated Anodyne CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C=O)C(=O)N1C ZINC000238773458 HB Annotated Reactive CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)([C@H](C)O)C[C@H]1C)[C@H]23 ZINC000238773581 HB Annotated Anodyne O=C(/C=C/CCCCCCCCCO)N[C@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@@H](O)[C@@H]1O[C@@H]12 ZINC000238774212 HB Annotated Anodyne C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]12 ZINC000238774288 HB Annotated Mild CC(=O)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC[C@@]12[C@@H]1CC[C@H]2[C@H](CO)C(=O)[C@]13[C@@H]2O ZINC000238775138 HB Annotated Anodyne C=C1CC[C@H](O)[C@]2(CO)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]12 ZINC000238775164 HB Annotated Mild CO[C@H]1[C@H]2[C@@H]([CH][C@@H](OC)[C@H]1OC)C[C@@H](O)[C@H](NC=O)[C@H]1[CH]C(=O)[C@H](OC)[CH][CH][C@H]21 ZINC000238775341 HB Annotated Anodyne C=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@@H]([C@@H](O)[C@@H]1C(=C)C(=O)OC)[C@](O)(CO)CC[C@H]2O ZINC000238776370 HB Annotated Mild N=C1N=C(NCCS(=O)(=O)O)[C@]2(CCNC(=O)c3[nH]c(Br)cc32)O1 ZINC000238776619 HB Annotated Anodyne C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000238777583 HB Annotated Mild CC(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@]2(O)CO)[C@@H]1CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000238778308 HB Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]12 ZINC000238778912 HB Annotated Mild Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1C2=O ZINC000238779058 HB Annotated Clean CC(=C/CO)/C=C/[C@]1(O)C(C)(C)CCC[C@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238779239 HB Annotated Anodyne CC(C)C1=C[C@H](O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)[C@](C)(O)CC1 ZINC000238780083 HB Annotated Anodyne CS/C=C\CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238780268 HB Annotated Mild CO[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238782061 HB Annotated Anodyne OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1O2 ZINC000238782105 HB Annotated Anodyne O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3O)c(O)c12 ZINC000238782595 HB Annotated Clean CC(C)C1=C[C@@]2(O)[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@]2(C)[C@H](O)C1 ZINC000238782598 HB Annotated Anodyne CCCCCCC/S(=N\OS(=O)(=O)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238783510 HB Annotated Mild Cc1coc2c1[C@@](C)(O)C1=C(CC[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]1C)C2=O ZINC000238783585 HB Annotated Mild CSCCCC/C(=N/S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238783764 HB Annotated Mild O=C(/C=C\CCCCCCCCCO)N[C@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@@H](O)[C@@H]1O[C@@H]12 ZINC000238785540 HB Annotated Anodyne CC(/C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CO ZINC000238785752 HB Annotated Anodyne CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CO ZINC000238785756 HB Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@](C)(O)[C@@H]2C1 ZINC000238786177 HB Annotated Anodyne O=C(/C=C/CCCCCCCCCO)N[C@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@H](O)[C@@H]1O[C@@H]12 ZINC000238788012 HB Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000238788489 HB Annotated Mild O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238788860 HB Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238788861 HB Annotated Anodyne CC(C)[C@@H]1CC[C@@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H]2[C@H]1C(=O)CO ZINC000238789025 HB Annotated Anodyne CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@]2(O)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238789192 HB Annotated Anodyne N[C@@H]1[C@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@@H](O)[C@@H]1O ZINC000253633241 HB Annotated Clean N[C@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@H]1OCc1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000253633243 HB Annotated Clean N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@H]1OCc1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000253633245 HB Annotated Clean N[C@@H]1[C@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000253633247 HB Annotated Clean COC(COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21)OC ZINC000253633604 HB Annotated Mild N[C@@H]1[C@H](OCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3=O)O[C@H](O)[C@@H](O)[C@@H]1O ZINC000253635042 HB Annotated Clean N[C@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@H]1OCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O ZINC000253635045 HB Annotated Clean N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@H]1OCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O ZINC000253635048 HB Annotated Clean N[C@@H]1[C@H](OCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000253635050 HB Annotated Clean Cc1cn([C@@H]2C=C[C@H](COC(=O)C[C@]3(CC(=O)O)OCOC3=O)O2)c(O)nc1=O ZINC000253635547 HB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(O[C@@H]4CCOC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253636048 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(O[C@@H]4CCOC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253636051 HB Annotated Mild CCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000253664123 HB Annotated Mild CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O ZINC000253673107 HB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCOCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253690144 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCOCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253690153 HB Annotated Mild N[C@@H]1[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000253695687 HB Annotated Clean N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@H]1OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000253695691 HB Annotated Clean N[C@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@H]1OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000253695696 HB Annotated Clean N[C@@H]1[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)O[C@H](O)[C@@H](O)[C@@H]1O ZINC000253695699 HB Annotated Clean CC(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(COC(C)=O)C(=O)[C@H]21 ZINC000253696184 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(COC(C)=O)C(=O)[C@@H]21 ZINC000253696189 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(COC(C)=O)C(=O)[C@@H]21 ZINC000253696934 HB Annotated Anodyne CC(=O)OCN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(COC(C)=O)C(=O)[C@H]43)[C@H]2C1=O ZINC000253696947 HB Annotated Anodyne N[C@@H]1[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@@H](O)[C@@H]1O ZINC000253697802 HB Annotated Clean N[C@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@H]1OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000253697810 HB Annotated Clean N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@H]1OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000253697814 HB Annotated Clean N[C@@H]1[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000253697820 HB Annotated Clean CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253706322 HB Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O ZINC000253706325 HB Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000253706328 HB Annotated Reactive CO[C@H]1O[C@H]2[C@H](O[C@H]1OC)[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H]2OCCO ZINC000253804925 HB Annotated Anodyne CO[C@@H]1O[C@@H]2[C@H](OCCO)[C@H](OCC(=O)O)O[C@@H](COCC(C)C)[C@H]2O[C@H]1OC ZINC000253804931 HB Annotated Anodyne CO[C@@H]1O[C@H]2[C@H](O[C@H]1OC)[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H]2OCCO ZINC000253804936 HB Annotated Anodyne NC[C@H](O)c1cc(SC[C@@H](N)C(=O)O)c(O)c(O)c1SC[C@H](N)C(=O)O ZINC000253851693 HB Annotated Clean C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253851854 HB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253851859 HB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000253851863 HB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000253851866 HB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253852915 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCO4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253852920 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253859771 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4CCCO4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253859775 HB Annotated Mild Cc1ccc(-c2nc3ccccc3c(=O)n2NC[C@]2(O)OC[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000254224472 HB Annotated Anodyne Cc1ccc(-c2nc3ccccc3c(=O)n2NC[C@]2(O)OC[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000254224473 HB Annotated Anodyne C#CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21 ZINC000254822034 HB Annotated Mild CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@]23O)[C@@H]14)[C@H]5[C@H]6O ZINC000255200180 HB Annotated Anodyne C=C(C)[C@]1(O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@H]([C@@H](C)O)C(=O)O3)[C@]1(C)[C@@H]2OC ZINC000255204790 HB Annotated Mild CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255207473 HB Annotated Anodyne CC(C)[C@H]1CC[C@]2(C)[C@H](O)CC[C@@](C)(O)[C@H]2[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255207474 HB Annotated Anodyne CC(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@](C)(O)[C@@H]2[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255207475 HB Annotated Anodyne CC(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255207476 HB Annotated Anodyne CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255207477 HB Annotated Anodyne CCN1C[C@]2(C)C=C[C@H](O)[C@]34[C@H]1[C@@](O)([C@@H](O)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000255207648 HB Annotated Anodyne CCN1C[C@]2(O)CC[C@@H](O)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@@H]2OC ZINC000255207676 HB Annotated Anodyne CC1=CC[C@@H](O)[C@@]2(C)[C@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C(C)C)C[C@H]2O ZINC000255218782 HB Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000255222886 HB Annotated Anodyne C[C@@H]1C[C@@H](O)[C@@H]2[C@@H]1C[C@H]1[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]2(C)OC1(C)C ZINC000255224200 HB Annotated Anodyne C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255225526 HB Annotated Mild C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255225527 HB Annotated Mild C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255225528 HB Annotated Mild CCN1C[C@]2(O)CC[C@@H]3O[C@@H]4[C@@H]5[C@@H](OC)C[C@]6(O)[C@H]7C[C@H]2[C@]3([C@@H]71)[C@H]4[C@]6(O)[C@H]5OC ZINC000255227974 HB Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O ZINC000255236738 HB Annotated Anodyne C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(=C)C(=O)C[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 ZINC000255248840 HB Annotated Mild CO[C@@H]1[C@@H]2OC(=O)[C@H]3[C@@H]2C(C)(C)O[C@]32[C@H]3O[C@H]3[C@]3(C[C@@](O)([C@H](C)O)C(=O)O3)[C@]12C ZINC000255249767 HB Annotated Anodyne CCN1C[C@]2(CO)CC[C@H](O)[C@]34[C@H]1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000255251609 HB Annotated Anodyne C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000255259637 HB Annotated Mild C[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@@]1(O)CC[C@]2(C)OC1(C)C ZINC000255260754 HB Annotated Anodyne CC1(C)C[C@@H]2[C@H]1CC[C@]1(C)C[C@@]2(O)C[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255261770 HB Annotated Anodyne C=C1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000255262126 HB Annotated Mild CC(=O)O[C@H]1[C@H]2OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@@H]([C@@]4(C)[C@H](O)[C@@H](O)C=C(C)[C@H]14)[C@@]23C ZINC000255265373 HB Annotated Anodyne COC[C@H]1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000255269931 HB Annotated Anodyne CO[C@@H]1[C@@H]2OC(=O)[C@@H]([C@@]23OC3(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@H](C)O)C(=O)O3)[C@]12C ZINC000255272395 HB Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14 ZINC000255273464 HB Annotated Anodyne CO[C@@H]1[C@H]2OC(=O)[C@H]([C@@H]2C(C)(C)O)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@@H](C)O)C(=O)O3)[C@]12C ZINC000255273480 HB Annotated Anodyne C[S@](=O)C[C@@](C)(O)[C@@H]1OC(=O)C=C2[C@]3(C)[C@@H]4[C@@H](OC(=O)[C@]4(C)C[C@@H]4O[C@@H]43)[C@@H]3O[C@]231 ZINC000255285306 HB Annotated Anodyne CC1=C2[C@@H](C)[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]([C@@]34C)[C@@]2(C)[C@H](O)[C@@H](O)C1 ZINC000255286964 HB Annotated Anodyne CO[C@@H]1[C@H]2OC(=O)[C@@H]([C@@H]3[C@H]4O[C@H]4[C@]4(C[C@@](O)([C@@H](C)O)C(=O)O4)[C@@]31C)[C@]2(O)C(C)C ZINC000255287616 HB Annotated Anodyne CO[C@@H]1[C@@H]2OC(=O)[C@H]([C@@H]3[C@H]4O[C@H]4[C@]4(C[C@@](O)([C@H](C)O)C(=O)O4)[C@]13C)[C@]2(O)C(C)C ZINC000255287617 HB Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](O)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O ZINC000257417474 HB Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](O)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O ZINC000257417475 HB Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](O)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000257417476 HB Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](O)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000257417477 HB Annotated Anodyne CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257426083 HB Annotated Mild CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257426084 HB Annotated Mild CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257426085 HB Annotated Mild CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257448379 HB Annotated Mild CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257448380 HB Annotated Mild CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257448381 HB Annotated Mild CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257448382 HB Annotated Mild CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257497365 HB Annotated Mild CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257497366 HB Annotated Mild CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257497367 HB Annotated Mild CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257497368 HB Annotated Mild CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257516880 HB Annotated Mild CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257516881 HB Annotated Mild CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257516882 HB Annotated Mild CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257516883 HB Annotated Mild C=C1CC[C@H]2C(=C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12 ZINC000257529205 HB Annotated Mild C=C1CC[C@H]2C(=C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]3[C@H](OC(=O)[C@@H]3C)[C@H]12 ZINC000257529206 HB Annotated Mild C=C1CC[C@H]2C(=C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12 ZINC000257529207 HB Annotated Mild C=C1CC[C@H]2C(=C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 ZINC000257529208 HB Annotated Mild CCN1C[C@@]2(CO)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O ZINC000257534296 HB Annotated Anodyne CCN1C[C@@]2(CO)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O ZINC000257534297 HB Annotated Anodyne CCN1C[C@@]2(CO)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000257534298 HB Annotated Anodyne CCN1C[C@@]2(CO)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000257534299 HB Annotated Anodyne CC1=CC(=O)C[C@@H](C)[C@]12CC[C@@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000257556985 HB Annotated Mild CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000257556986 HB Annotated Mild CC1=CC(=O)C[C@H](C)[C@@]12CC[C@@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000257556987 HB Annotated Mild CC1=CC(=O)C[C@H](C)[C@]12CC[C@@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000257556988 HB Annotated Mild Cc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000257557005 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000257557006 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O ZINC000257557007 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1cccc(O)c1C2=O ZINC000257557008 HB Annotated Anodyne C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257649821 HB Annotated Mild C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257649822 HB Annotated Mild C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257649823 HB Annotated Mild C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257649824 HB Annotated Mild C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257755255 HB Annotated Mild C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257755256 HB Annotated Mild C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257755257 HB Annotated Mild C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257755258 HB Annotated Mild NC[C@@H](O)c1cc(SC[C@@H](N)C(=O)O)c(O)c(O)c1SC[C@@H](N)C(=O)O ZINC000026147737 HB Annotated Clean NC[C@H](O)c1cc(SC[C@@H](N)C(=O)O)c(O)c(O)c1SC[C@@H](N)C(=O)O ZINC000026147745 HB Annotated Clean NC[C@@H](O)c1cc(SC[C@H](N)C(=O)O)c(O)c(O)c1SC[C@@H](N)C(=O)O ZINC000026147753 HB Annotated Clean NC[C@H](O)c1cc(SC[C@H](N)C(=O)O)c(O)c(O)c1SC[C@@H](N)C(=O)O ZINC000026147761 HB Annotated Clean C[C@H](NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1 ZINC000026252742 HB Annotated Mild CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026291504 HB Annotated Reactive CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026291508 HB Annotated Reactive CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026291512 HB Annotated Reactive CS[C@H]1O[C@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026291514 HB Annotated Reactive CC(C)(C)OC(=O)[C@@H](C(=O)NC(C(=O)O)C(=O)O)N1C(=O)c2ccccc2C1=O ZINC000026295172 HB Annotated Anodyne CC(C)(C)OC(=O)[C@H](C(=O)NC(C(=O)O)C(=O)O)N1C(=O)c2ccccc2C1=O ZINC000026295177 HB Annotated Anodyne CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026376894 HB Annotated Reactive CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026376895 HB Annotated Reactive CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026376897 HB Annotated Reactive CS[C@H]1O[C@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026376899 HB Annotated Reactive CCCN1CCS(=O)(=O)N(Cc2cn(CC(=O)OCC)nn2)[C@@H](C(=O)OC)C1 ZINC000263590860 HB Annotated Anodyne COC(=O)C[C@]1(O)[C@H](C=C(C)C)[C@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@H]1C(=O)OC ZINC000263599400 HB Annotated Anodyne COC(=O)C[C@]1(O)[C@H](C=C(C)C)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@H]1C(=O)OC ZINC000263599401 HB Annotated Anodyne COC(=O)C[C@@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@H]1C=C(C)C ZINC000263599402 HB Annotated Anodyne CON=C(C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(C)CS1)C1=CS[C@@H](N)N1 ZINC000263620399 HB Annotated Anodyne in-vitro CON=C(C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(C)CS1)C1=CS[C@H](N)N1 ZINC000263620400 HB Annotated Anodyne in-vitro C=C1CO[C@H]([C@@](C=O)(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)OC)N=C1C(=O)O ZINC000263620470 HB Annotated Mild CN1CCN([C@@H]2CC[C@H]3N[C@@H]([C@H]4C(=O)N[C@@H]5CCC[C@H](F)[C@H]5[C@@H]4N)N[C@@H]3C2)CC1 ZINC000263620493 HB Annotated Anodyne CC1=C(O)/C(=C\N=C2/C=C(C(=O)O)C[C@@H](O)[C@@H]2O)C(COP(=O)(O)O)=CN1 ZINC000263620661 HB Annotated Mild CSCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000263636528 HB Annotated Mild CSCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000263636529 HB Annotated Mild CSCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000263636530 HB Annotated Mild CSCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000263636531 HB Annotated Mild CS/C=C/CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000263638656 HB Annotated Mild CS/C=C\CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000263638657 HB Annotated Mild CS/C=C/CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000263638658 HB Annotated Mild CS/C=C\CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000263638659 HB Annotated Mild CNC(=O)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12 ZINC000026568499 HB Annotated Anodyne COC(=O)CC[P@](=O)(O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C ZINC000026575468 HB Annotated Anodyne COC(=O)CC[P@](=O)(O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C ZINC000026576257 HB Annotated Anodyne COC(=O)CC[P@](=O)(O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C ZINC000026576259 HB Annotated Anodyne CC(=O)N/C=C\[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)O)[C@H]2C1 ZINC000026656055 HB Annotated Anodyne CC(=O)N/C=C\[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)O)[C@H]2C1 ZINC000026656060 HB Annotated Anodyne CC(=O)N/C=C\[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664335 HB Annotated Anodyne CC(=O)N/C=C\[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664339 HB Annotated Anodyne CC(=O)N/C=C\[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664344 HB Annotated Anodyne CC(=O)N/C=C\[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664348 HB Annotated Anodyne CC(=O)N/C=C/[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664866 HB Annotated Anodyne CC(=O)N/C=C/[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664871 HB Annotated Anodyne CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664876 HB Annotated Anodyne CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1 ZINC000026664881 HB Annotated Anodyne C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1N ZINC000026738732 HB Annotated Mild C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(OC)c1 ZINC000026739614 HB Annotated Mild C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000026739820 HB Annotated Mild C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1CO ZINC000026739872 HB Annotated Mild C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1OC ZINC000026743838 HB Annotated Mild C[C@H](N)C(=O)NC[C@@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000026827858 HB Annotated Anodyne C[C@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000026827863 HB Annotated Anodyne CNCC(=O)NC[C@@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000026834343 HB Annotated Anodyne CNCC(=O)NC[C@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000026834345 HB Annotated Anodyne CNCC(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000026834349 HB Annotated Anodyne CNCC(=O)NC[C@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000026834352 HB Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000026846013 HB Annotated Anodyne CN(O)C(=O)CCCCCn1c(=O)[nH]c(=O)n(CCCCCC(=O)N(C)O)c1=O ZINC000026976262 HB Annotated Anodyne COCOC[C@@H](C[S@@](=O)CSC)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O ZINC000026995210 HB Annotated Anodyne COCOC[C@@H](C[S@](=O)CSC)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O ZINC000026995221 HB Annotated Anodyne C[C@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@H](C)O)[C@H]3[C@@H]2C)CO1 ZINC000271774979 HB Annotated Anodyne C[C@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000271774984 HB Annotated Anodyne C[C@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@H](C)O)[C@@H]3[C@H]2C)CO1 ZINC000271774987 HB Annotated Anodyne C[C@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@H](C)O)[C@@H]3[C@@H]2C)CO1 ZINC000271774991 HB Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCN(C)CC1 ZINC000027564503 HB Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCNCC1 ZINC000027619333 HB Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCC[C@H]1CO ZINC000027626437 HB Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCOCC1 ZINC000027626535 HB Annotated Anodyne CO[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(F)CCn1cc(F)c(=O)[nH]c1=O ZINC000027892899 HB Annotated Anodyne CO[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(F)CCn1cc(F)c(=O)[nH]c1=O ZINC000027892904 HB Annotated Anodyne CO[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(F)CCn1cc(C)c(=O)[nH]c1=O ZINC000027892911 HB Annotated Anodyne CO[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(F)CCn1cc(C)c(=O)[nH]c1=O ZINC000027892916 HB Annotated Anodyne CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@@H]1CCCN1C(=O)CN ZINC000028099050 HB Annotated Mild Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@](C)(CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000028243323 HB Annotated Bother Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@](C)(CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000028243329 HB Annotated Bother Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@](C)(CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000028243335 HB Annotated Bother Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@](C)(CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000028243341 HB Annotated Bother NC1=NON[C@@H]1N1N=N[C@@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1 ZINC000028529843 HB Annotated Reactive NC1=NON[C@H]1N1N=N[C@@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1 ZINC000028529845 HB Annotated Reactive NC1=NON[C@@H]1N1N=N[C@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1 ZINC000028529847 HB Annotated Reactive NC1=NON[C@H]1N1N=N[C@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1 ZINC000028529849 HB Annotated Reactive CC(C)(O)[C@H]1CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@](C)(O)[C@H]2C1 ZINC000028537037 HB Annotated Anodyne [N-]=[N+]=Nc1ccc(C(=O)N[C@H]2CN[C@H](C(=O)N[C@@H]3CCN(CC(N)=O)C3=O)C2)cc1 ZINC000028566887 HB Annotated Mild COC(=O)Cn1nnnc1[C@@H](N[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)c1ccccc1 ZINC000028604255 HB Annotated Anodyne COC(=O)Cn1nnnc1[C@H](N[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)c1ccccc1 ZINC000028604256 HB Annotated Anodyne COC(=O)Cn1nnnc1[C@@H](N[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)c1ccccc1 ZINC000028604257 HB Annotated Anodyne COC(=O)Cn1nnnc1[C@H](N[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)c1ccccc1 ZINC000028604258 HB Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(O)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028604397 HB Annotated Anodyne C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(O[C@H](CC(=O)O)C[C@@]34O[C@@]23C(=O)c2c(O)cccc2C4=O)O1 ZINC000028712046 HB Annotated Clean C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028762082 HB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028762084 HB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028762086 HB Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028762088 HB Annotated Anodyne CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NN ZINC000028816942 HB Annotated Reactive CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NN ZINC000028816947 HB Annotated Reactive CC(C)[C@@H](N)C(=O)OCCO[P@@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000028817008 HB Annotated Anodyne CC(C)[C@H](N)C(=O)OCCO[P@@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000028817010 HB Annotated Anodyne CC(C)[C@@H](N)C(=O)OCCO[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000028817012 HB Annotated Anodyne CC(C)[C@H](N)C(=O)OCCO[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000028817013 HB Annotated Anodyne O=S(=O)([C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)N(Cc1ccccc1)Cc1ccccc1 ZINC000028821324 HB Annotated Anodyne O=C(/C=C/CCCCCCCCCO)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@@H]32)[C@H]1O ZINC000028974161 HB Annotated Anodyne CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000029048601 HB Annotated Reactive COP(=O)(N[C@H]1CO[C@H](OP(=O)(O)O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC ZINC000029128912 HB Annotated Anodyne COCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1 ZINC000029130498 HB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4n(C)nc[n+]4C)C3)[C@H](C)[C@H]12 ZINC000029208426 HB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](C)nn4C)C3)[C@H](C)[C@H]12 ZINC000029211217 HB Annotated Anodyne C#CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000029321182 HB Annotated Mild C=CCNc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000029322360 HB Annotated Mild CCCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000029322364 HB Annotated Anodyne C/C(=C\c1ccc(OCC2CC2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029323083 HB Annotated Anodyne C#CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F ZINC000029328364 HB Annotated Mild C/C(=C\c1ccc(OCCF)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029330843 HB Annotated Anodyne CC(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O ZINC000029333976 HB Annotated Anodyne CCCNc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000029334596 HB Annotated Anodyne C[C@@H](N)C(=O)NC[C@@H]1COC[C@@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029401409 HB Annotated Anodyne C[C@@H](N)C(=O)NC[C@@H]1COC[C@@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029401413 HB Annotated Anodyne N[C@H]1[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029404106 HB Annotated Clean N[C@@H]1[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029404108 HB Annotated Clean N[C@H]1[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029404111 HB Annotated Clean N[C@@H]1[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029404114 HB Annotated Clean C[C@@H](N)C(=O)NC[C@@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]3[C@H]2C)CO1 ZINC000029407383 HB Annotated Anodyne C[C@@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]3[C@H]2C)CO1 ZINC000029407389 HB Annotated Anodyne C[C@@H](N)C(=O)NC[C@H]1COC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029408415 HB Annotated Anodyne C[C@@H](N)C(=O)NC[C@H]1COC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029408418 HB Annotated Anodyne N[C@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029409549 HB Annotated Clean N[C@@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029409552 HB Annotated Clean N[C@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029409555 HB Annotated Clean N[C@@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029409558 HB Annotated Clean N[C@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029410181 HB Annotated Clean N[C@@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029410184 HB Annotated Clean N[C@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029410187 HB Annotated Clean N[C@@H]1[C@@H](OCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029410190 HB Annotated Clean N[C@H]1[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029412574 HB Annotated Clean N[C@@H]1[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)O[C@H](O)[C@H](O)[C@@H]1O ZINC000029412577 HB Annotated Clean N[C@H]1[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029412580 HB Annotated Clean N[C@@H]1[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)O[C@H](O)[C@H](O)[C@H]1O ZINC000029412583 HB Annotated Clean C=CCOc1ccc2c(c1O)CCC(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]1O)=C2 ZINC000029416514 HB Annotated Mild C=CCOc1cc2c(cc1O)C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]1O)C2 ZINC000029464889 HB Annotated Mild C=CCOc1cc2c(cc1O)C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]1O)CC2 ZINC000029470835 HB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3[C@@H](CO)O[C@@H]3C(=O)N(C)C)[C@H](C)[C@H]12 ZINC000029477975 HB Annotated Anodyne C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2cnn(C)c2)[C@H](O)[C@@H]1O ZINC000029552537 HB Annotated Anodyne Nc1nc(OCCOCP(=O)(O)O)cc(OCCOCP(=O)(O)O)n1 ZINC000029554641 HB Annotated Anodyne Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCC(=O)NCCn1ccnc1[N+](=O)[O-] ZINC000029562655 HB Annotated Bother CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O ZINC000299804630 HB Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299804631 HB Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000299804632 HB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299805745 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1C[C@H]1N[C@H]12 ZINC000299805746 HB Annotated Mild COC[C@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000299805856 HB Annotated Mild COC[C@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000299805857 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\C[C@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299807173 HB Annotated Mild Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O ZINC000299816481 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000299816482 HB Annotated Anodyne Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O ZINC000299816483 HB Annotated Anodyne CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O)N(C)C1 ZINC000299827222 HB Annotated Anodyne O=C(CC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1 ZINC000299829066 HB Annotated Reactive O=C(NCCN1OC[C@@H](NC(=O)c2cccc(O)c2O)C1=O)c1cccc(O)c1O ZINC000299830034 HB Annotated Clean O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)CC[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000299831118 HB Annotated Reactive Cc1ccc(C(c2c(O)n(C)c(=O)n(C)c2=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1 ZINC000299832108 HB Annotated Anodyne CCN(CC)Cc1c(O)c(OC)c(O)c2c1C(=O)O[C@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000299834093 HB Annotated Clean Cc1cccc(C(c2c(O)n(C)c(=O)n(C)c2=O)c2c(O)n(C)c(=O)n(C)c2=O)c1 ZINC000299834991 HB Annotated Anodyne O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5[C@@H](O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000299836016 HB Annotated Reactive CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2ccc(C)nc2c1OS(C)(=O)=O ZINC000299836828 HB Annotated Anodyne O=C(/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1)c1cccc2ccccc12 ZINC000299840029 HB Annotated Mild CCC1(CC)OC[C@H]([C@@H](O)[C@@H]2O[C@@](F)(C(=O)OC)[C@H](F)[C@H](N)[C@H]2NC(C)=O)O1 ZINC000299852357 HB Annotated Anodyne COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H]2COC3(CCCC3)O2)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299852494 HB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCC2CCCCC2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299852654 HB Annotated Anodyne Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@](C)(CO)C2 ZINC000299853059 HB Annotated Anodyne Cc1cc2c(c(C)c1CCO)C(=O)[C@](C)(CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000299853832 HB Annotated Anodyne COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H]2COC3(CCCCC3)O2)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299858939 HB Annotated Anodyne CC(C)(O)[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]2(C)[C@H](O)[C@@H]13 ZINC000299859224 HB Annotated Anodyne O=C(O)C1=C/C(=C/C=N\[C@@H](Cc2cc(C(=O)O)oc(=O)c2)C(=O)O)C[C@@H](C(=O)O)N1 ZINC000030726485 HB Annotated Mild in-vitro CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O ZINC000031154969 HB Annotated Mild O=C(c1ccc(O)c([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O)[C@H](O)Cc1ccc(O)c(O)c1 ZINC000031168399 HB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@H]3O ZINC000031495219 HB Annotated Anodyne COc1nc2ncc([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nc2c(=O)n1C ZINC000032070017 HB Annotated Anodyne C[C@@H]1C(=O)OC[C@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000034517812 HB Annotated Anodyne C[C@H]1C(=O)OC[C@@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000034517814 HB Annotated Anodyne in-vitro biogenic CC[C@H](C)[C@@H](OC(C)=O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O ZINC000034518232 HB Annotated Anodyne C=C1C=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 ZINC000034661210 HB Annotated Mild COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(C)CC3)c2c1=O ZINC000034860096 HB Annotated Anodyne CSCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000034943367 HB Annotated Mild in-man CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000034943371 HB Annotated Mild in-man O=C(O)C1=C/C(=C\C=[N+]2\c3c(cc(C(=O)O)oc3=O)C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1 ZINC000034944241 HB Annotated Mild in-vitro C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000003779896 HB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H](O)[C@@H]4CCNC4)C3)[C@H](C)[C@H]12 ZINC000003812621 HB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N(CCO)CCO)S[C@H]12 ZINC000003927524 HB Annotated Anodyne CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@]1(C)CO1 ZINC000003946251 HB Annotated Reactive C[C@H](N)C(=O)NC[C@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000003953043 HB Annotated Anodyne C[C@H](N)C(=O)NC[C@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000003953044 HB Annotated Anodyne C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)[C@@]1(CO)CO1 ZINC000003982125 HB Annotated Mild in-vitro C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H]4CC(CO)=NO4)C3)[C@H](C)[C@H]12 ZINC000003982722 HB Annotated Anodyne CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@H](C(=O)O)C(COC(N)=O)=CS[C@H]12)c1ccco1 ZINC000035299852 HB Annotated Mild in-vitro NC1=NON[C@@H]1N1N=N[C@H](C(=O)N/N=C/c2ccncc2)[C@H]1CN1CCCCC1 ZINC000035983668 HB Annotated Reactive NC1=NON[C@@H]1N1N=N[C@@H](C(=O)N/N=C/c2ccncc2)[C@H]1CN1CCCCC1 ZINC000035983669 HB Annotated Reactive NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000036376678 HB Annotated Anodyne NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1cccc(OCCO)c1 ZINC000036376838 HB Annotated Anodyne O=C(NC(CO)(CO)CO)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 ZINC000036387269 HB Annotated Anodyne CC(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@]2(O)CO)[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000036418258 HB Annotated Anodyne CO[C@]1(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)C[C@@]1(C)O ZINC000036425459 HB Annotated Anodyne in-vitro biogenic CC(=O)NCC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377795113 HB Annotated Bother CN(C)S(=O)(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377797391 HB Annotated Bother Cc1ccc(NC(=O)/C(NNC(=O)C[N+](C)(C)C)=C2/N=c3ccccc3=NC2=O)cc1 ZINC000038167907 HB Annotated Reactive CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCSCC[C@](C)(O)CC(=O)O ZINC000038192519 HB Annotated Anodyne CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSCC[C@](C)(O)CC(=O)O ZINC000038192520 HB Annotated Anodyne CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCSCC[C@@](C)(O)CC(=O)O ZINC000038192521 HB Annotated Anodyne CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSCC[C@@](C)(O)CC(=O)O ZINC000038192522 HB Annotated Anodyne C=C[C@](C)(CC/C=C(\C)CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O ZINC000038281168 HB Annotated Mild in-vitro biogenic CC(=O)N/C=C/[S@](=O)C1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@@H]2C1 ZINC000038628546 HB Annotated Anodyne C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]12 ZINC000038797664 HB Annotated Mild C=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=C)[C@@H]3C[C@H]12 ZINC000038797665 HB Annotated Mild CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@H](CO)[C@H]2C1 ZINC000039107096 HB Annotated Anodyne NC[C@H](O)c1cc(SC[C@H](N)C(=O)O)c(O)c(O)c1SC[C@H](N)C(=O)O ZINC000039111736 HB Annotated Clean Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC[C@@H]3CCCO3)ccc2n(C)c1=O ZINC000004035445 HB Annotated Anodyne Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC[C@H]3CCCO3)ccc2n(C)c1=O ZINC000004035446 HB Annotated Anodyne CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004097563 HB Annotated Mild in-vitro C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000004098208 HB Annotated Mild in-vitro biogenic CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000004101619 HB Annotated Anodyne O=C1CC[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)CC[C@H](O)[C@@H]5N4C1=O)C(=O)N23 ZINC000040380513 HB Annotated Reactive in-vitro C=C1C[C@](OC)([C@H](O)C(=O)NC[C@H]2O[C@H](CO)C(C)(C)[C@H](O)[C@H]2O)O[C@H](C)[C@@H]1C ZINC000040390857 HB Annotated Mild C=C1C[C@H](OC(=O)[C@@](C)(O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@]2(O)CCl ZINC000040423345 HB Annotated Reactive C/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040423387 HB Annotated Mild in-vitro CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O ZINC000040442339 HB Annotated Anodyne CC(=O)O/N=C(/N)c1ccc(N2C[C@@H](CN3CCN(CC(=O)O)CC3)OC2=O)cc1 ZINC000040454458 HB Annotated Mild CC(=O)NCC(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000040566933 HB Annotated Clean N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccccc3F)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000040576510 HB Annotated Anodyne CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O ZINC000040685175 HB Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(F)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000040753600 HB Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(NC3CCCCC3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000040764366 HB Annotated Anodyne O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000040872879 HB Annotated Mild O=C(O)CN[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000040872881 HB Annotated Mild O=C1c2c(O)cccc2[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000040874554 HB Annotated Anodyne O=C1c2c(O)cccc2[C@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000040874556 HB Annotated Anodyne CCC[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040876047 HB Annotated Mild C/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040950116 HB Annotated Mild O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000040954357 HB Annotated Anodyne O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000040954359 HB Annotated Anodyne CC(=O)O[C@H]1[C@H](C2=CC(=O)C=CC2=O)O[C@H](C(=O)O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000042877217 HB Annotated Mild CC(=O)O[C@@H]1[C@@H](C(=O)O)O[C@@H](C2=CC(=O)C=CC2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000042877398 HB Annotated Mild CC(C)(O)/C=C/[C@]12[C@@H]3[C@H]4C(=C[C@H]1C(C)(C)O[C@@]2(O)[C@H]1O[C@H]1[C@@H]3O)C(=O)[C@H]1O[C@H]1[C@@H]4O ZINC000042887462 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCOCC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043006917 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043006930 HB Annotated Mild CCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043013478 HB Annotated Anodyne CCOC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043013482 HB Annotated Anodyne COC1=C(Br)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000043328130 HB Annotated Mild COC1=C(Br)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(O)[C@@H]3[C@H](CN21)N3C ZINC000043860538 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nccs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043920297 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nccs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043920299 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccnc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043947082 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccnc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043947086 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(O[C@@H]4CCOC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000044118603 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000044324226 HB Annotated Mild C[S@](=O)C[C@@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)C[C@@H]4O[C@@H]4[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34 ZINC000044404146 HB Annotated Anodyne C[S@@](=O)C[C@@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)C[C@@H]4O[C@@H]4[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34 ZINC000044404150 HB Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H](O)C[C@@H]41)[C@H](O)[C@H]23 ZINC000044417729 HB Annotated Mild CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 ZINC000045028227 HB Annotated Anodyne in-vitro CC1(C)NC(N)=NC(=N)N1OCCSCCON1C(=N)NC(=N)NC1(C)C ZINC000045193851 HB Annotated Anodyne CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]12 ZINC000045284347 HB Annotated Anodyne CCCCCCNC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](N)C[C@H]1N ZINC000045356623 HB Annotated Anodyne CCCCCCNC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CC[C@H](N)[C@@H](CN)O2)[C@@H](N)C[C@H]1N ZINC000045357065 HB Annotated Anodyne NCCN(Cc1ccc(B(O)O)cn1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1 ZINC000472892169 HB Annotated Reactive COc1cc(Nc2ncc(-n3cccn3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)ccn1 ZINC000473096945 HB Annotated Anodyne Cc1cc2c(c(=O)o1)C(=O)[C@@H]1[C@@H](C)[C@]3(O)CC(=O)C(C)(C)C(=O)[C@@]3(O)[C@@H](O)[C@@]1(C)O2 ZINC000473168084 HB Annotated Anodyne CO[C@@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NC[C@H]4CCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000473244339 HB Annotated Mild CS(=O)(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(=N)[nH]c3)nn12 ZINC000474603505 HB Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(CO)on3)c(=N)nc2O)C[C@@H]1OC(C)=O ZINC000474609636 HB Annotated Anodyne N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ncccn2)CC1 ZINC000049110453 HB Annotated Mild NS(=O)(=O)OC[C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC1(CCCCC1)O2 ZINC000049589086 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCSC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049616433 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCSC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049616437 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCSCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049695070 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCSCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049695071 HB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049695160 HB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049695161 HB Annotated Mild CCOC(=O)c1sc2nc(S[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)n(N)c(=O)c2c1C ZINC000049784830 HB Annotated Anodyne CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@H]1C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000049802891 HB Annotated Anodyne CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCl)cn2C)cn1C ZINC000000835067 HB Annotated Reactive C=C1C[C@H](OC(=O)[C@@](C)(O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl ZINC000523041568 HB Annotated Reactive C=C1C[C@H](OC(=O)[C@](C)(O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl ZINC000523041570 HB Annotated Reactive C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3[C@H](CO)O[C@H](O)[C@@H](O)[C@H]3O)CC[C@@H]12 ZINC000523042169 HB Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3[C@H](CO)O[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]12 ZINC000523042175 HB Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3[C@H](CO)O[C@H](O)[C@H](O)[C@@H]3O)CC[C@@H]12 ZINC000523042177 HB Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3[C@H](CO)O[C@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 ZINC000523042179 HB Annotated Mild C=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](O[C@@H]4[C@H](CO)O[C@@H](O)[C@H](O)[C@@H]4O)C(=C)[C@@H]3C[C@H]12 ZINC000523042192 HB Annotated Mild C=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](O[C@@H]4[C@H](CO)O[C@@H](O)[C@@H](O)[C@H]4O)C(=C)[C@@H]3C[C@H]12 ZINC000523042193 HB Annotated Mild C=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](O[C@@H]4[C@H](CO)O[C@@H](O)[C@@H](O)[C@@H]4O)C(=C)[C@@H]3C[C@H]12 ZINC000523042194 HB Annotated Mild C=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](O[C@@H]4[C@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)C(=C)[C@@H]3C[C@H]12 ZINC000523042195 HB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(OC(C)=O)=C(C)C4(OCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000053164933 HB Annotated Mild CO[C@H]1O[C@@H]2[C@H](OCCO)[C@H](OCC(=O)O)O[C@H](COCC(C)C)[C@H]2O[C@H]1OC ZINC000053314595 HB Annotated Anodyne CO[C@H]1O[C@@H]2[C@H](OCCO)[C@H](OCC(=O)O)O[C@@H](COCC(C)C)[C@H]2O[C@H]1OC ZINC000053314598 HB Annotated Anodyne CO[C@H]1O[C@H]2[C@@H](O[C@H]1OC)[C@@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H]2OCCO ZINC000053314602 HB Annotated Anodyne COc1ccc(C[C@H](N)C(=O)N2C[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H](CO)C2)cc1 ZINC000005845811 HB Annotated Anodyne CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2nc(N(C)C)nc(N(C)C)n2)n1 ZINC000005845900 HB Annotated Anodyne Cc1ccc(-c2nc3ccccc3c(=O)n2NC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000005885415 HB Annotated Anodyne Cc1ccc(-c2nc3ccccc3c(=O)n2NC[C@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000005885425 HB Annotated Anodyne C[C@H](NC(=O)CNC(=O)[C@@H](NC(=N)N)C1CCCCC1)C(=O)NCCCS ZINC000005985540 HB Annotated Mild in-vivo COC[C@]12CC[C@H](OC)[C@]34[C@@H](NC1)[C@H]([C@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000584879810 HB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1C[C@H]1N[C@H]12 ZINC000058522883 HB Annotated Mild CCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000058522916 HB Annotated Mild COC[C@H](C)OC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000058525147 HB Annotated Mild O=C(O)CN[C@@H]1[C@@H]2C(=O)C=C3S[C@@H]4C[C@@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 ZINC000058537879 HB Annotated Mild COC(COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21)OC ZINC000058563586 HB Annotated Mild C[C@@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000058569151 HB Annotated Anodyne CN(C)S(=O)(=O)CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586931883 HB Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 ZINC000586936284 HB Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 ZINC000586940295 HB Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(O)nc(S)nc3[nH]2)cc1 ZINC000586940303 HB Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(O)nc(O)nc3[nH]2)cc1 ZINC000586940406 HB Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 ZINC000586940585 HB Annotated Mild N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)O ZINC000587217347 HB Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)O ZINC000587217351 HB Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)O ZINC000587217352 HB Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)O ZINC000587217353 HB Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587217525 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587217529 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587217530 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587217531 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2nc(Br)c[nH]c-2n1 ZINC000587218391 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2nc(Br)c[nH]c-2n1 ZINC000587218394 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2nc(Br)c[nH]c-2n1 ZINC000587218397 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2nc(Br)c[nH]c-2n1 ZINC000587218399 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)O ZINC000587219312 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)O ZINC000587219314 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)O ZINC000587219316 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)O ZINC000587219317 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587221498 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587221499 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587221500 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587221501 HB Annotated Anodyne COC(=O)c1cc2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1OC ZINC000587221928 HB Annotated Anodyne COC(=O)c1cc2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1OC ZINC000587221929 HB Annotated Anodyne COC(=O)c1cc2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1OC ZINC000587221931 HB Annotated Anodyne COC(=O)c1cc2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1OC ZINC000587221932 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2nc(Br)c[nH]c-2n1)C(=O)O ZINC000587222575 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2nc(Br)c[nH]c-2n1)C(=O)O ZINC000587222576 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2nc(Br)c[nH]c-2n1)C(=O)O ZINC000587222578 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2nc(Br)c[nH]c-2n1)C(=O)O ZINC000587222580 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587223117 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587223118 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587223119 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587223120 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587223192 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587223202 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587223204 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587223206 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(S)nc(S)nc2[nH]1 ZINC000587223218 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(S)nc(S)nc2[nH]1 ZINC000587223224 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(S)nc(S)nc2[nH]1 ZINC000587223225 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(S)nc(S)nc2[nH]1 ZINC000587223226 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)O ZINC000587223294 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)O ZINC000587223296 HB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)O ZINC000587223298 HB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)O ZINC000587223300 HB Annotated Anodyne O=C(O)CNCCNCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587229414 HB Annotated Anodyne NC(=O)NCCC[C@H](N)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587258842 HB Annotated Anodyne Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275122 HB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cnccc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275164 HB Annotated Bother O=C[C@]1([C@@H](O)[C@H](O)[C@H](O)CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587350251 HB Annotated Mild O=C[C@@]1([C@@H](O)[C@H](O)[C@H](O)CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587350294 HB Annotated Mild O=C[C@@]1([C@@H](O)[C@H](O)[C@H](O)CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587350295 HB Annotated Mild O=C[C@]1([C@@H](O)[C@H](O)[C@H](O)CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587350299 HB Annotated Mild O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350364 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350392 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350395 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350398 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350402 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350408 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@H](O)[C@@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350411 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350414 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350415 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@H](O)[C@@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350416 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@H](O)[C@@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350418 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350420 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350425 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@H](O)[C@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350426 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350430 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@H](O)[C@@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350432 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@H](O)[C@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350438 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350441 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350443 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350447 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350451 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350455 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587350460 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587350464 HB Annotated Anodyne O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587351531 HB Annotated Anodyne O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587351539 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)[C@@H]1c1ccc(F)cc1 ZINC000587351542 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)[C@@H]1c1ccc(F)cc1 ZINC000587351545 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587356834 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587356835 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587356836 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587356837 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2([C@@H]1c1ccc(F)cc1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O ZINC000587358158 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2([C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1ccc(F)cc1 ZINC000587358159 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2([C@@H]1c1ccc(F)cc1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O ZINC000587358162 HB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2([C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1ccc(F)cc1 ZINC000587358166 HB Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587404493 HB Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587404495 HB Annotated Anodyne CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587404522 HB Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587404530 HB Annotated Clean COc1cc2c3c(c1)O[C@@](C)([C@@](O)([C@@H](C)O)[C@](O)(C(C)=O)C(=O)C(C)=O)[C@@H](C2)C3=O ZINC000587449976 HB Annotated Clean COc1cc2c3c(c1)O[C@](C)([C@@](O)([C@@H](C)O)[C@](O)(C(C)=O)C(=O)C(C)=O)[C@@H](C2)C3=O ZINC000587449977 HB Annotated Clean COc1cc2c3c(c1)O[C@](C)(C(=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)[C@@H](C2)C3=O ZINC000587452366 HB Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)(C(=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)[C@@H](C2)C3=O ZINC000587452368 HB Annotated Anodyne C[C@@H](O[C@H]([C@@H](N)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@H](O)[C@H](O)CO)C(=O)O ZINC000587511716 HB Annotated Anodyne C[C@@H](O[C@H]([C@@H](N)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@H](O)[C@H](O)CO)C(=O)O ZINC000587511741 HB Annotated Anodyne O=C1C[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1 ZINC000587518504 HB Annotated Anodyne O=C1C[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1 ZINC000587518505 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587596545 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587596557 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587596560 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587596561 HB Annotated Anodyne O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605647 HB Annotated Anodyne O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605651 HB Annotated Anodyne O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605652 HB Annotated Anodyne O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605654 HB Annotated Anodyne O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607909 HB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O ZINC000587607913 HB Annotated Anodyne O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607917 HB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O ZINC000587607918 HB Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587611862 HB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587611864 HB Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587611866 HB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587611868 HB Annotated Anodyne CS(=O)(=O)c1ccc2[nH]c([C@@H](O)[C@H](O)[C@H](O)CO)c(N3CCOCC3)c2c1 ZINC000587651382 HB Annotated Anodyne NNC(=O)[C@H](O)[C@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587657167 HB Annotated Reactive NNC(=O)[C@@H](O)[C@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587657168 HB Annotated Reactive NNC(=O)[C@H](O)[C@@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587657169 HB Annotated Reactive NNC(=O)[C@@H](O)[C@@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587657170 HB Annotated Reactive COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587805092 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587805106 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587805108 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587805110 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587805502 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587805503 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587805505 HB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587805507 HB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587829894 HB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587829942 HB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587829944 HB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587829946 HB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587830944 HB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587830945 HB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587830946 HB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587830947 HB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587831348 HB Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587831350 HB Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587831352 HB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587831354 HB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587832173 HB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587832174 HB Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587832175 HB Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N1 ZINC000587832176 HB Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587833000 HB Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587833048 HB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587833050 HB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N1 ZINC000587833052 HB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587834280 HB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587834282 HB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587834284 HB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587834286 HB Annotated Anodyne CSCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000059206612 HB Annotated Mild in-vitro CSCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000059206615 HB Annotated Mild in-vitro CSCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000059206617 HB Annotated Mild in-vitro CSCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000059206620 HB Annotated Mild in-vitro O=C(CO)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 ZINC000059223351 HB Annotated Anodyne CCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059585866 HB Annotated Mild in-vitro biogenic CSCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059586783 HB Annotated Mild in-vitro biogenic O=C(c1ccc(O)c([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O)[C@@H](O)Cc1ccc(O)c(O)c1 ZINC000059774478 HB Annotated Anodyne O=C(c1ccc(O)c([C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)c1O)[C@H](O)Cc1ccc(O)c(O)c1 ZINC000059774484 HB Annotated Anodyne CC[C@@H](C)C(C(=O)N/N=C1/SCC(=O)N1C)C(=O)N/N=C1/SCC(=O)N1C ZINC000006005271 HB Annotated Reactive CC[C@H](C)C(C(=O)N/N=C1/SCC(=O)N1C)C(=O)N/N=C1/SCC(=O)N1C ZINC000006005272 HB Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O ZINC000006019150 HB Annotated Clean CO[C@@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@@H]1O ZINC000006036971 HB Annotated Anodyne CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)O)N2C(=O)[C@H](C(C)(C)OS(=O)(=O)O)[C@H]2C1 ZINC000006406219 HB Annotated Anodyne in-vitro Cc1oc(-c2cccs2)nc1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O ZINC000061931290 HB Annotated Anodyne COc1cc(/C=C/CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)ccc1O ZINC000061931291 HB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(C)(=O)=O ZINC000061945501 HB Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(C)(=O)=O ZINC000061945657 HB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(C)(=O)=O ZINC000061945659 HB Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(C)(=O)=O ZINC000061945664 HB Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(C)(=O)=O ZINC000061945889 HB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(C)(=O)=O ZINC000061946018 HB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(C)(=O)=O ZINC000061946164 HB Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2cnnn2CCCC1=O ZINC000061946165 HB Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2cnnn2CCCC1=O ZINC000061946173 HB Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947147 HB Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947148 HB Annotated Anodyne COCC(=O)N(C)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12 ZINC000061947161 HB Annotated Anodyne COCC(=O)N(C)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947229 HB Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947236 HB Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947258 HB Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1 ZINC000061947268 HB Annotated Anodyne CN(C)CCSSCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000618007663 HB Annotated Reactive C[C@@H]1N[C@H](N2CCOCC2)NC(=O)[C@@H]1CCC(=O)Nc1ccc(-n2cncn2)nc1 ZINC000618012661 HB Annotated Anodyne C[C@@H]1N[C@H](N2CCOCC2)NC(=O)[C@H]1CCC(=O)Nc1ccc(-n2cncn2)nc1 ZINC000618012686 HB Annotated Anodyne C[C@@H]1N[C@@H](N2CCOCC2)NC(=O)[C@@H]1CCC(=O)Nc1ccc(-n2cncn2)nc1 ZINC000618012688 HB Annotated Anodyne C[C@@H]1N[C@@H](N2CCOCC2)NC(=O)[C@H]1CCC(=O)Nc1ccc(-n2cncn2)nc1 ZINC000618012690 HB Annotated Anodyne CO[C@H]1C[C@H]2C(=O)N[C@@H](Cn3nc(C(=O)O)c4ccccc4c3=O)N[C@H]2C[C@H]1OC ZINC000618013062 HB Annotated Anodyne CO[C@H]1C[C@@H]2C(=O)N[C@@H](Cn3nc(C(=O)O)c4ccccc4c3=O)N[C@H]2C[C@H]1OC ZINC000618013073 HB Annotated Anodyne CO[C@@H]1C[C@@H]2N[C@H](Cn3nc(C(=O)O)c4ccccc4c3=O)NC(=O)[C@@H]2C[C@H]1OC ZINC000618013074 HB Annotated Anodyne CO[C@@H]1C[C@@H]2N[C@H](Cn3nc(C(=O)O)c4ccccc4c3=O)NC(=O)[C@H]2C[C@H]1OC ZINC000618013075 HB Annotated Anodyne N[C@@H]1[C@@H](C(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)C(=O)NC(=O)N1C1CC1 ZINC000618015642 HB Annotated Anodyne N[C@@H]1[C@H](C(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)C(=O)NC(=O)N1C1CC1 ZINC000618015643 HB Annotated Anodyne N[C@@H]1[C@@H](C(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)C(=O)NC(=O)N1C1CC1 ZINC000618015644 HB Annotated Anodyne N[C@@H]1[C@H](C(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)C(=O)NC(=O)N1C1CC1 ZINC000618015645 HB Annotated Anodyne O=C1NCN[C@@H]2CC[C@H](S(=O)(=O)NCc3cccnc3N3CCOCC3)C[C@@H]12 ZINC000618015664 HB Annotated Anodyne O=C1NCN[C@@H]2CC[C@@H](S(=O)(=O)NCc3cccnc3N3CCOCC3)C[C@@H]12 ZINC000618015665 HB Annotated Anodyne O=C1NCN[C@@H]2CC[C@H](S(=O)(=O)NCc3cccnc3N3CCOCC3)C[C@H]12 ZINC000618015666 HB Annotated Anodyne O=C1NCN[C@@H]2CC[C@@H](S(=O)(=O)NCc3cccnc3N3CCOCC3)C[C@H]12 ZINC000618015667 HB Annotated Anodyne CC1=NS(=O)(=O)NC(C)=C1CCC(=O)N(C)C[C@@H]1NC(=O)[C@H]2SCC[C@H]2N1 ZINC000618015728 HB Annotated Anodyne CC1=NS(=O)(=O)NC(C)=C1CCC(=O)N(C)C[C@@H]1NC(=O)[C@@H]2SCC[C@@H]2N1 ZINC000618015733 HB Annotated Anodyne CC1=NS(=O)(=O)NC(C)=C1CCC(=O)N(C)C[C@@H]1NC(=O)[C@@H]2SCC[C@H]2N1 ZINC000618015734 HB Annotated Anodyne CC1=NS(=O)(=O)NC(C)=C1CCC(=O)N(C)C[C@@H]1NC(=O)[C@H]2SCC[C@@H]2N1 ZINC000618015735 HB Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CN1CCOC[C@@H]1c1nc(C)no1)N2C ZINC000618015789 HB Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](CN1CCOC[C@@H]1c1nc(C)no1)N2C ZINC000618015795 HB Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CN1CCOC[C@H]1c1nc(C)no1)N2C ZINC000618015796 HB Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](CN1CCOC[C@H]1c1nc(C)no1)N2C ZINC000618015797 HB Annotated Anodyne COCCN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)[C@H]1N ZINC000618015862 HB Annotated Anodyne COCCN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)[C@@H]1N ZINC000618015863 HB Annotated Anodyne CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc2c(c1)=NC(=O)N=2 ZINC000618016969 HB Annotated Anodyne CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc2c(c1)=NC(=O)N=2 ZINC000618016973 HB Annotated Anodyne CNC(=O)[C@H](CNC(=O)c1ccc(-c2nnc(N)s2)cc1)NC(=O)c1cn[nH]c1 ZINC000621430533 HB Annotated Anodyne N=C(N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1 ZINC000064540528 HB Annotated Anodyne N=C(N)N1CCN(CCc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1 ZINC000064540811 HB Annotated Anodyne N=C(N)N1CCN(CCc2cn(CC(=O)N(CC(=O)O)c3ccccc3)nn2)CC1 ZINC000064540887 HB Annotated Anodyne N=C(N)N1CCN(Cc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1 ZINC000064549158 HB Annotated Anodyne N=C(N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1 ZINC000064549159 HB Annotated Anodyne O=C(O)CNC(=O)CNC(=O)CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064633592 HB Annotated Bother in-vitro CCOC(=O)N[C@@H](CN)C(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1 ZINC000653724608 HB Annotated Anodyne C=CCOC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000653759928 HB Annotated Mild CC(=O)O[C@@H]1[C@@H](C(=O)N2CCCC2)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000653761902 HB Annotated Anodyne O=C(O)CCC(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000653788058 HB Annotated Mild CCOC(=O)[C@@H]1CC(=NNC(=O)CCn2ccc(O)nc2=O)C[C@H]1C(=O)OCC ZINC000653795098 HB Annotated Reactive CCOC(=O)[C@H]1CC(=NNC(=O)CCn2ccc(O)nc2=O)C[C@H]1C(=O)OCC ZINC000653798227 HB Annotated Reactive COC(=O)CN(C)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1[N+](=O)[O-] ZINC000653878506 HB Annotated Bother COC(=O)CC[C@H](NC(=O)CNc1nc(NC(C)=O)[nH]c2ncnc1-2)C(=O)OC ZINC000653878848 HB Annotated Anodyne COC(=O)CCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)c1c(O)c(=O)ccn1C ZINC000653895006 HB Annotated Anodyne C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)C(=O)NO ZINC000066066349 HB Annotated Mild C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC(=O)C(C)=C3C[C@@H]12 ZINC000066112953 HB Annotated Mild C#CCNC(=O)CO[C@H]1O[C@H](COC(C)=O)C=C(OC(C)=O)/C1=C\C(=O)OCC ZINC000066259605 HB Annotated Mild O=C1N2c3ccccc3C(=O)[C@@]2(C2=C3C=CC=C[C+]3N=C2)[C@H]2O[C@@H](CO)[C@H](O)[C@@]12O ZINC000070451108 HB Annotated Mild in-vitro biogenic C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)[C@@H]1CCC(=C)[C@H]21 ZINC000070451177 HB Annotated Mild in-vitro biogenic CC(C)(OO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C=C2[C@@]3(C)CC[C@H](O)[C@]2(CC1)O3 ZINC000070453998 HB Annotated Reactive in-vitro biogenic CCN1C[C@]2(C)C=C[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](O)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000070454416 HB Annotated Anodyne in-vitro biogenic COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000070455202 HB Annotated Anodyne in-vitro biogenic CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000070455341 HB Annotated Anodyne in-vitro biogenic CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@]13C[C@@]4(O)[C@H](C=C[C@H](O)[C@H]4N1C2=O)S3 ZINC000073055800 HB Annotated Anodyne COC(=O)CCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1 ZINC000073198882 HB Annotated Anodyne CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C1 ZINC000007997710 HB Annotated Anodyne CCS(=O)(=O)NCCS(=O)(=O)NNC(=O)c1ccc(Br)cc1 ZINC000079047705 HB Annotated Anodyne NCCN(CCO)CCOC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084757 HB Annotated Anodyne NCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210007 HB Annotated Anodyne NCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210009 HB Annotated Anodyne NCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210108 HB Annotated Anodyne NCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210110 HB Annotated Anodyne COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1 ZINC000084596915 HB Annotated Anodyne O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000084603219 HB Annotated Reactive C#CCOc1cc2c(c(OCC#C)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000084617860 HB Annotated Mild COc1c(OCC#N)cc2c(c1OCC#N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000084618523 HB Annotated Mild C[C@H](N)C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000084690748 HB Annotated Anodyne Cn1c(=O)n(C)c(=O)n(CCCCCCCCCC[S@@](=O)CC(=O)NN)c1=O ZINC000084704382 HB Annotated Reactive Cn1c(=O)n(C)c(=O)n(CCCCCCCCCC[S@](=O)CC(=O)NN)c1=O ZINC000084704385 HB Annotated Reactive CC(C)(O)/C=C/[C@]12[C@@H]3[C@H]4C(=C[C@@H]1C(C)(C)O[C@@]2(O)[C@H]1O[C@H]1[C@@H]3O)C(=O)[C@H]1O[C@H]1[C@@H]4O ZINC000084759508 HB Annotated Mild CCN1C[C@]2(C)C=C[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](O)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@@H]2O ZINC000085507163 HB Annotated Anodyne in-vitro biogenic C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000085542062 HB Annotated Mild in-vitro biogenic O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000085558720 HB Annotated Reactive CC(C)CCc1ccc2nc(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)[c-]2c1 ZINC000085569260 HB Annotated Anodyne in-vitro biogenic CNCC[C@H](C)CCc1ccc2ncc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)[c-]2c1 ZINC000085569268 HB Annotated Anodyne in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@]2(O)CCCO)cc1 ZINC000085592243 HB Annotated Mild in-vitro biogenic CC1=CC(=O)C[C@@H](C)[C@]12CC[C@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2 ZINC000085637453 HB Annotated Mild in-man CC1=CC(=O)C[C@H](C)[C@]12CC[C@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2 ZINC000085637456 HB Annotated Mild in-man CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2 ZINC000085637459 HB Annotated Mild in-man CC1=CC(=O)C[C@H](C)[C@@]12CC[C@H]([C@@](C)(CO)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2 ZINC000085637462 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085834962 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085834965 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085834968 HB Annotated Mild in-man C=CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085834971 HB Annotated Mild in-man C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000085855392 HB Annotated Mild in-man C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000085855394 HB Annotated Mild in-man C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000085855397 HB Annotated Mild in-man C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000085855403 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085866601 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085866602 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085866605 HB Annotated Mild in-man C=CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085866606 HB Annotated Mild in-man CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085866846 HB Annotated Mild in-man CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085866849 HB Annotated Mild in-man C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CO ZINC000085960214 HB Annotated Reactive C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CO ZINC000085960218 HB Annotated Reactive CC[C@@H](C)CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086051945 HB Annotated Mild in-man CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086051946 HB Annotated Mild in-man CC[C@@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086051947 HB Annotated Mild in-man CC[C@H](C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086051948 HB Annotated Mild in-man CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086051949 HB Annotated Mild in-man CC(C)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086051950 HB Annotated Mild in-man CC/C=C\[C@H](O)[C@H](O)C1=CC(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000087528944 HB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H]4CC(CO)=NO4)C3)[C@H](C)[C@H]12 ZINC000009280785 HB Annotated Anodyne CC1=CC(=O)[C@H](O)[C@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@]3(C)[C@@]14CO[C@@]3(C)[C@@H](O)[C@@H](O)[C@H]42 ZINC000095099280 HB Annotated Mild in-vitro biogenic O=C1c2c(O)cccc2[C@H]([C@@]2(O)C[C@@H](O)[C@H](O)[C@H](CO)O2)c2cc(CO)cc(O)c21 ZINC000095486258 HB Annotated Anodyne in-vitro biogenic C[C@@H](N)C(=O)NC[C@@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1 ZINC000095542439 HB Annotated Anodyne NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccccc2Cl)ccc1=O ZINC000095562699 HB Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccccc2)nn1 ZINC000095568892 HB Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccccc2)nn1 ZINC000095568893 HB Annotated Anodyne N#C/N=C(/NCCCO[N+](=O)[O-])NCCSCc1cnc(N=C(N)N)s1 ZINC000095582739 HB Annotated Mild CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2ccccc2)[C@](O)(CO)[C@]1(C)O ZINC000095588644 HB Annotated Anodyne COc1cccc2c1[C@@H](OC)[C@@]13O[C@]1(C2=O)[C@H](O)[C@@H](C)[C@](O)(C(=O)[C@@H]1O[C@H]1C)[C@H]3O ZINC000095593003 HB Annotated Anodyne CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCCN1CCOCC1 ZINC000095605449 HB Annotated Anodyne CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCCN1CCOCC1 ZINC000095605450 HB Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2cn(nn2)CCCC1=O ZINC000095661010 HB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(C)(=O)=O ZINC000095661077 HB Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095675215 HB Annotated Anodyne O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095675216 HB Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095675217 HB Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095675218 HB Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095675219 HB Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095675220 HB Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095675221 HB Annotated Anodyne O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095675222 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1 ZINC000095676059 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1 ZINC000095676060 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1 ZINC000095676061 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1 ZINC000095676062 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1 ZINC000095676063 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1 ZINC000095676064 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1 ZINC000095676065 HB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1 ZINC000095676066 HB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095796995 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095798351 HB Annotated Anodyne C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O ZINC000095808338 HB Annotated Reactive O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO ZINC000095808870 HB Annotated Reactive O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO ZINC000095809021 HB Annotated Reactive C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2cn(nn2)CCCC1=O ZINC000095810299 HB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(C)(=O)=O ZINC000095818435 HB Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(C)(=O)=O ZINC000095818668 HB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(C)(=O)=O ZINC000095818672 HB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(C)(=O)=O ZINC000095834392 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095866478 HB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095866662 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095866724 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1 ZINC000095866748 HB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095866797 HB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1 ZINC000095867007 HB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1 ZINC000095867958 HB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095886688 HB Annotated Anodyne CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095886689 HB Annotated Anodyne CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095886690 HB Annotated Anodyne CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095886691 HB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095886692 HB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095886693 HB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095886694 HB Annotated Anodyne CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095886695 HB Annotated Anodyne COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887856 HB Annotated Anodyne COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887857 HB Annotated Anodyne COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887858 HB Annotated Anodyne COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887859 HB Annotated Anodyne COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887860 HB Annotated Anodyne COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887861 HB Annotated Anodyne COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887862 HB Annotated Anodyne COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1 ZINC000095887863 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1 ZINC000095903802 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1 ZINC000095903803 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1 ZINC000095903804 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1 ZINC000095903805 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1 ZINC000095903806 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1 ZINC000095903807 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1 ZINC000095903808 HB Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1 ZINC000095903809 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1 ZINC000095906223 HB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1 ZINC000095906224 HB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1 ZINC000095906225 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1 ZINC000095906226 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1 ZINC000095906227 HB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1 ZINC000095906228 HB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1 ZINC000095906229 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1 ZINC000095906230 HB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1 ZINC000095906326 HB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1 ZINC000095906327 HB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1 ZINC000095906328 HB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1 ZINC000095906329 HB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1 ZINC000095906330 HB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1 ZINC000095906331 HB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1 ZINC000095906332 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095908147 HB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095908148 HB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095908149 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095908150 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095908151 HB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095908152 HB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095908153 HB Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095908154 HB Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O ZINC000095909330 HB Annotated Mild in-vitro biogenic C=C(C)[C@H]1CC[C@@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@@](C)(O)[C@@H]2C1 ZINC000095909403 HB Annotated Mild in-vitro biogenic Cc1cc(O)c2c(c1)[C@](O)([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O ZINC000095910033 HB Annotated Anodyne in-vitro biogenic CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]23CO[C@@](C)(CC[C@H]2O)[C@@H]3C1 ZINC000095910055 HB Annotated Anodyne in-vitro biogenic CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2C1 ZINC000095910058 HB Annotated Anodyne in-vitro biogenic CC(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@]2(O)CO)[C@@H]1CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095910413 HB Annotated Anodyne in-vitro biogenic C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000095910508 HB Annotated Mild in-vitro biogenic C[C@@H]1C(=O)C[C@@H]2[C@H](CO)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000095910637 HB Annotated Anodyne in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000095911184 HB Annotated Mild in-vitro biogenic CC(=O)O[C@H]1[C@H]2OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@@H]([C@]32C)[C@@]2(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]12 ZINC000095911454 HB Annotated Anodyne in-vitro biogenic CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@@H]3C[C@@H]([C@@H]12)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000095911464 HB Annotated Anodyne in-vitro biogenic C=C(C)[C@@H]1C[C@H]2[C@](C)(O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)C[C@H]1O ZINC000095912354 HB Annotated Mild in-vitro biogenic C=C(C)[C@@H]1C[C@H]2[C@](C)(O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)C[C@@H]1O ZINC000095912355 HB Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](O)C[C@H]2O ZINC000095913441 HB Annotated Mild in-vitro biogenic CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@H](O)[C@H]23)[C@@H]14 ZINC000095918619 HB Annotated Anodyne in-vitro biogenic CCN1C[C@]2(COC)CC[C@@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14 ZINC000095918620 HB Annotated Anodyne in-vitro biogenic CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@@]5(O)[C@H]6O)[C@@](O)(C[C@H]23)[C@@H]14 ZINC000095918898 HB Annotated Anodyne in-vitro biogenic C[C@H]1O[C@@H]([C@H]2[C@H](O)[C@H]3C(=O)C=C(c4ccc(O)cc4)O[C@@H]3C[C@H]2O)C[C@H](O)[C@H]1O ZINC000095919063 HB Annotated Mild in-vitro biogenic NC(=O)c1cc([N+](=O)[O-])c(NCCN2CCNCC2)cc1NCc1cnc(N)nc1 ZINC000095920640 HB Annotated Bother CCC[C@@H]1C[C@@H](C(=O)N[C@H](C(C)=O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000095921191 HB Annotated Anodyne CCCN1CCS(=O)(=O)N(Cc2cn(CC(=O)OCC)nn2)[C@H](C(=O)OC)C1 ZINC000096019749 HB Annotated Anodyne O=C(CNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO ZINC000096258381 HB Annotated Bother CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@]2(O)CCN3C(=O)c4cc5c(cc4[C@H]1[C@H]32)OCO5 ZINC000096900651 HB Annotated Anodyne [N-]=[N+]=Nc1ccc(C(=O)N[C@@H]2CN[C@H](C(=O)N[C@@H]3CCN(CC(N)=O)C3=O)C2)cc1 ZINC000096901941 HB Annotated Mild Cc1ccc(-c2cn([C@]3(CO)O[C@@H](n4ccc(N)nc4=O)[C@@H](F)[C@@H]3O)nn2)cc1 ZINC000096907636 HB Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000096910063 HB Annotated Anodyne O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](CO)CO[C@@H]1C2 ZINC000096927645 HB Annotated Anodyne CN(NC(=O)CC(=O)NN(C)C(=S)c1cnn(C)c1)C(=S)c1cnn(C)c1 ZINC000096929521 HB Annotated Reactive CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(COC(N)=O)=CS[C@H]12)c1ccco1 ZINC000098209072 HB Annotated Mild in-vitro