CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ncccc4O)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100021872 JB Annotated Mild C[C@@]1(C(=O)O)OC[C@@H](OC(=O)N2CCN(C(=O)O[C@H]3CO[C@@](C)(C(=O)O)OC3)CC2)CO1 ZINC000100035677 JB Annotated Anodyne in-vivo Cc1ccnc2c1N=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@@H]1C[C@@H]1O ZINC000100053871 JB Annotated Anodyne in-man Cc1ccnc2c1N=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@H]1C[C@@H]1O ZINC000100053876 JB Annotated Anodyne in-man N=C(N)/N=C(\O)Cc1c(Cl)c(O)cc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1Cl ZINC000100054877 JB Annotated Mild in-man C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000100085039 JB Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc2cn(nn2)CCCC1=O ZINC000100085202 JB Annotated Anodyne O=C1C[C@H](n2nnn(CCn3nnn([C@H]4CC(=O)[C@@H]5OC[C@@H]4O5)c3=S)c2=S)[C@H]2CO[C@@H]1O2 ZINC000100145305 JB Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000100161760 JB Annotated Mild in-vitro biogenic CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 ZINC000100381795 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 ZINC000100381797 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 ZINC000100381800 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 ZINC000100381803 JB Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100771578 JB Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100771582 JB Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100771583 JB Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100771585 JB Annotated Anodyne in-man endogenous C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100773453 JB Annotated Mild in-man endogenous C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100773456 JB Annotated Mild in-man endogenous C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100773459 JB Annotated Mild in-man endogenous C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100773460 JB Annotated Mild in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782503 JB Annotated Mild in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782506 JB Annotated Mild in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782507 JB Annotated Mild in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782509 JB Annotated Mild in-man endogenous O=C(O[C@@H]1[C@H](O)C[C@@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000100792917 JB Annotated Clean CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSSCCO)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100797904 JB Annotated Reactive CCOCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000100797909 JB Annotated Mild CCOCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000100797911 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N(C)CCc4ccccn4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100801603 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nnc(C)s4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100802475 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nc(C)cc(C)n4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100804422 JB Annotated Mild COc1ccc([C@@H]2COc3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000100820442 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000100820443 JB Annotated Anodyne in-man COc1ccc([C@@H]2COc3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000100820444 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000100820445 JB Annotated Anodyne in-man O=C(O[C@@H](C(=O)O)[C@@H]1OC(=O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000100825086 JB Annotated Clean in-man O=C(O[C@@H](C(=O)O)[C@@H]1OC(=O)[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000100825087 JB Annotated Clean in-man O=C(O[C@H]1[C@@H](O)C(=O)O[C@H]1[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O)c1cc(O)c(O)c(O)c1 ZINC000100825089 JB Annotated Clean in-man O=C(O[C@H]1[C@H](O)C(=O)O[C@H]1[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O)c1cc(O)c(O)c(O)c1 ZINC000100825090 JB Annotated Clean in-man COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100828962 JB Annotated Anodyne in-man COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000100828964 JB Annotated Anodyne in-man COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000100828966 JB Annotated Anodyne in-man CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN4CCN(C)CC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100957180 JB Annotated Mild CCSC[C@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000100976024 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCSCCO)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100977851 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@@]23[C@@H]1[C@@H](C)[C@H]4O ZINC000101197389 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCNc4ccc([N+](=O)[O-])cn4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101226340 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCNc4ccc([N+](=O)[O-])cn4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101226344 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccccc4O)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101227704 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(S(N)(=O)=O)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101479354 JB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(S(N)(=O)=O)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101479360 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccc(O)cc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101497483 JB Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000101634419 JB Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1 ZINC000101652074 JB Annotated Anodyne CCOC(=O)CN[P@@](=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1 ZINC000101656152 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000101843566 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000101843570 JB Annotated Anodyne COCCCOC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000101851319 JB Annotated Anodyne CC(C)[C@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C ZINC000101891236 JB Annotated Anodyne C=C(NCCCCCCO[C@@]1(C(C)=O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](N)c1ccc(C(=O)O)[nH]1 ZINC000102068166 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCSCC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000102162321 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCSCCCO)C3=O)N1C[C@H]1N[C@@H]12 ZINC000102171360 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccc(O)c(O)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000102212886 JB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccc(O)c(O)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000102212890 JB Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\O[C@@H](C)c4cn([C@H]5COC[C@H]5O)nn4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102378735 JB Annotated Mild CC[C@@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@@]23[C@@H]1[C@@H](C)[C@H]4O ZINC000102826002 JB Annotated Mild O=c1[nH]c(N/N=C\C(=N/Nc2nc3ccccc3c(=O)[nH]2)[C@H](O)[C@@H](O)[C@H](O)CO)nc2ccccc12 ZINC000102979967 JB Annotated Mild C[C@H](/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131495 JB Annotated Mild C[C@@H](/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131498 JB Annotated Mild C[C@H](/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131501 JB Annotated Mild C[C@@H](/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131504 JB Annotated Mild CCOC(=O)c1c([N+](=O)[O-])nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000103178456 JB Annotated Bother COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3CC1=C(C)C(=O)C(O)=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000103202115 JB Annotated Mild CS[C@@]12C[C@@H]3C(=O)C=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)C=C[C@H](O)[C@H]3N1C2=O ZINC000103230947 JB Annotated Mild O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000103240047 JB Annotated Clean CCOP(=O)(C[C@H](O)Cn1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)nn1)OCC ZINC000103279876 JB Annotated Anodyne CCOP(=O)(C[C@@H](O)Cn1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)nn1)OCC ZINC000103279878 JB Annotated Anodyne CCOP(=O)(C[C@H](O)Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103279880 JB Annotated Anodyne CCOP(=O)(C[C@@H](O)Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103279883 JB Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](NC(=S)NNS(=O)(=O)c2ccccc2)[C@@H]1OC(C)=O ZINC000103296267 JB Annotated Anodyne NC(N)=N[C@@H]1/C=C/OC[C@@H]2O[C@H](Oc3c1cc1c(c3O)C(=O)c3ccccc3C1=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000103527538 JB Annotated Mild in-vitro biogenic CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@H]2[C@@H](O)[C@@H]3[C@H](C[C@@H]12)[C@H](O)c1c(Cl)ccc(O)c1[C@@H]3O ZINC000103538004 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@H]2[C@@H](O)[C@H]3[C@H](O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 ZINC000103538014 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@H]2[C@@H](O)[C@H]3[C@H](C[C@@H]12)[C@H](O)c1c(Cl)ccc(O)c1[C@@H]3O ZINC000103538021 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@H]2[C@@H](O)[C@@H]3[C@H](O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 ZINC000103538028 JB Annotated Anodyne C[C@@]12C[C@@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]34C[C@H]1[C@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000103582853 JB Annotated Anodyne in-vitro biogenic C[C@@]12C[C@@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]34C[C@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000103582857 JB Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1CO[C@H](N2C(=O)/C(=N\NC(N)=S)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000104011696 JB Annotated Mild C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000104375834 JB Annotated Mild in-man C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000104375839 JB Annotated Mild in-man CN1CCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5CCN(C)CC5)C4=O)cc3)C2=O)CC1 ZINC000104672674 JB Annotated Anodyne C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@H]1O ZINC000105299653 JB Annotated Mild O=C1O[C@H]2[C@@H](O)CO[C@@]2(O)[C@@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000105470386 JB Annotated Clean O=C1O[C@@H]2[C@@H](O)CO[C@@]2(O)[C@@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000105470388 JB Annotated Clean COc1nc(N)c(/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)c(=O)n1C ZINC000105512201 JB Annotated Mild CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O ZINC000105527204 JB Annotated Anodyne CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O ZINC000105527208 JB Annotated Anodyne CCOC(=O)Cc1nc2c(O)ncnc2n1[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105530522 JB Annotated Anodyne CCOC(=O)Cc1nc2c(O)ncnc2n1[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000105530526 JB Annotated Anodyne CCOC(=O)Cc1nc2c(O)ncnc2n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000105530531 JB Annotated Anodyne Cc1ccc(C2=c3ccccc3=C(N=C3C=CC(=O)C=C3)NN2)cc1S(=O)(=O)NCCO ZINC000013125739 JB Annotated Mild NC(=O)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2cccc(c2)C[C@@H](C(=O)O)NC1=O ZINC000013368849 JB Annotated Anodyne NC(=O)CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)C(=O)CNCCCN=C(N)N ZINC000013489138 JB Annotated Mild CN(C[C@H]1CNc2nc(N)nc(O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 ZINC000013508844 JB Annotated Anodyne in-vitro metabolite CC(=O)O[C@@H]1[C@@H](N2C(=O)/C(=N\NC(N)=S)c3ccccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000013551099 JB Annotated Mild COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)CCO)C(=O)N1 ZINC000013559794 JB Annotated Anodyne O=C1C2=C(C(=O)c3ccccc31)[C@@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@H]1N=CC=C[C@H]21 ZINC000013604230 JB Annotated Mild O=C1C2=C(C(=O)c3ccccc31)[C@@](O)(S(=O)(=O)O)[C@@](O)(S(=O)(=O)O)[C@@H]1N=CC=C[C@H]21 ZINC000013604232 JB Annotated Mild Cc1c(Sc2ccccc2)n(COCCNC(=O)CNCP(=O)(O)O)c(=O)[nH]c1=O ZINC000013652194 JB Annotated Anodyne O=C1O[C@@H]2[C@@H](O)CO[C@@]2(O)[C@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000013761335 JB Annotated Clean CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1[nH]nc2cc(C(=N)N)ccc12)C(=O)O ZINC000013776223 JB Annotated Anodyne CCCCS(=O)(=O)N[C@H](CNC(=O)CCNC(=O)c1[nH]nc2cc(C(=N)N)ccc12)C(=O)O ZINC000013776225 JB Annotated Anodyne CN(C)CCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1 ZINC000013778017 JB Annotated Anodyne COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN(C)C)cc1 ZINC000013778018 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H]4CC[N+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000013915096 JB Annotated Mild CC(C)[C@@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(C(C)C)[C@@H](O)C(=O)O[C@@H]1C)[C@@H]23 ZINC000135892132 JB Annotated Anodyne COc1ccc2cc(NC(=O)[C@]3(N)C[C@@]4(O)[C@@H](O)[C@H](O)C=C[C@H]4S3)c(=O)oc2c1OC ZINC000136038227 JB Annotated Anodyne CC(=O)n1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 ZINC000136153250 JB Annotated Mild C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[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 ZINC000136532610 JB Annotated Mild biogenic C=C1C[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000136719131 JB Annotated Mild biogenic COC(=O)C[C@](C)(O)CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@H](O)C[C@]2(C)C3(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000136781291 JB Annotated Anodyne O=C1CCCC=C1CCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000136793129 JB Annotated Mild CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000136934594 JB Annotated Anodyne O=C1C[C@H]2C=C[C@H](O[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2O1 ZINC000137017521 JB Annotated Clean C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)[C@@H]3O[C@@H]3[C@]2(C)[C@H](O)[C@@H]2O[C@H]12 ZINC000137052412 JB Annotated Mild O=C1C[C@@H](c2cc(O)ccc2O)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000137188942 JB Annotated Anodyne COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2cc(O)cc(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000137494691 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSC4=NCCS4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000138026379 JB Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21 ZINC000138060863 JB Annotated Mild C[C@@]1(O)[C@@H]2[C@H](OC3=CC(=O)[C@]4(C)OC(=O)[C@H](O)[C@]4(O)[C@]32C)[C@H](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000138477060 JB 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]1OC(C)=O ZINC000138477851 JB Annotated Anodyne C[C@]12[C@H](C[C@@H](O)[C@]3(C)OC(=O)[C@H](O)[C@]13O)O[C@H]1[C@H]2[C@@](C)(O)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1O ZINC000138628521 JB Annotated Anodyne CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)NC(=O)C[C@@H]1N2)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000139109431 JB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H](C(=O)c2c(O)cc(O)cc2O)[C@H](O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O ZINC000139422147 JB Annotated Clean C=C(CO)C(=O)OC[C@@]1(O)[C@@H](O)C[C@H]2C(=C)C[C@H](OC(=O)C(=C)CO)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]21 ZINC000139496926 JB Annotated Mild C[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCOC(=O)[C@@H]21 ZINC000139519573 JB Annotated Anodyne C[C@H](O)[C@H](C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H](O)[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000139687512 JB Annotated Anodyne C=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC(=O)[C@@H](C)CCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000139766076 JB Annotated Mild C=C1C(=O)O[C@@H]2C[C@@](C)(O)[C@H](C(=O)[C@@H](C)CCCO[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000139766927 JB Annotated Mild COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014438063 JB Annotated Anodyne in-man COc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014438065 JB Annotated Anodyne in-man COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014438067 JB Annotated Anodyne in-man COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014438069 JB Annotated Anodyne in-man O=C1C=CC(O)(CCO[C@@H]2O[C@H](COC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 ZINC000014455009 JB Annotated Mild in-vitro biogenic CC(C)(O)[C@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000014487983 JB Annotated Clean in-man CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000014487986 JB Annotated Clean in-man CC(C)(O)[C@H]1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000014487989 JB Annotated Clean in-man CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000014487991 JB Annotated Clean in-man CC(=O)O[C@@H]1[C@@H](O)[C@H]([C@@H]2c3cc(CO)cc(O)c3C(=O)c3c(O)ccc(O)c32)O[C@H](CO)[C@H]1O ZINC000140287585 JB Annotated Anodyne CC1(C)[C@H]2C[C@H](O[C@@H]3O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)C[C@H]2O ZINC000140596528 JB Annotated Anodyne CC(C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C(=O)[C@H](C)O)C(=O)N1C ZINC000141059993 JB Annotated Mild CC(C)(O)[C@H]1CC=C(C(=O)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000141596640 JB Annotated Clean COC(=O)[C@H](CCSC)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000141696860 JB Annotated Anodyne O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O ZINC000142623932 JB Annotated Clean C[C@]12C=C[C@]3(O)O[C@H]4[C@@H]([C@@](C)(O)[C@@]56O[C@@H]5C[C@@H](c5ccoc5)[C@]6(C)[C@H]4O)[C@]3(C)[C@@]1(O)[C@@H](O)C(=O)O2 ZINC000142678797 JB Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)N3CC(F)(F)C3)ccc2s1 ZINC000144170839 JB Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)N3CC(F)(F)C3)ccc2s1 ZINC000144171025 JB Annotated Anodyne O=C1c2c(cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2O)OC[C@H]1c1ccc(O)cc1O ZINC000014584651 JB Annotated Anodyne N[C@@H](CCOc1ccc(C(=O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000014614220 JB Annotated Anodyne O=C(O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000014684802 JB Annotated Clean biogenic COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000014722028 JB Annotated Mild in-vitro O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 ZINC000014728280 JB Annotated Anodyne biogenic O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014756909 JB Annotated Anodyne O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000014756911 JB Annotated Anodyne CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O ZINC000014826854 JB Annotated Anodyne in-man CC[C@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O ZINC000014826856 JB Annotated Anodyne in-man CC[C@@]1(C)Oc2cc(ccc2O)[C@H](O)[C@@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O ZINC000014826858 JB Annotated Anodyne in-man CC[C@]1(C)Oc2cc(ccc2O)[C@H](O)[C@@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O ZINC000014826860 JB Annotated Anodyne in-man C[C@@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@@H]1O ZINC000014854789 JB Annotated Mild C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@@H]1O ZINC000014854792 JB Annotated Mild C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@@H]1O ZINC000014854795 JB Annotated Mild C[C@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@@H]1O ZINC000014854797 JB Annotated Mild CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CCCN=C(N)N)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000014885458 JB Annotated Mild CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CCCN=C(N)N)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000014885461 JB Annotated Mild O=C(N[C@H](COC(=O)[C@@H](CO)NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O ZINC000145393359 JB Annotated Clean O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)[C@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000001612852 JB Annotated Clean CC(=O)O[C@@H]1[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]13O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000001849807 JB Annotated Reactive O=C(O[C@H]1[C@H](O)C(=O)O[C@@H]1[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O)c1cc(O)c(O)c(O)c1 ZINC000015249576 JB Annotated Clean in-man CC(=O)c1c(O)cc(O)c([C@@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)c1O ZINC000015260819 JB Annotated Clean in-man CC(=O)c1c(O)cc(O)c([C@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)c1O ZINC000015260821 JB Annotated Clean in-man CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)c1O ZINC000015260823 JB Annotated Clean in-man CC(=O)c1c(O)cc(O)c([C@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)c1O ZINC000015260825 JB Annotated Clean in-man COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(CCO)C(=O)[C@@]21Cc1ccccc1 ZINC000015941148 JB Annotated Anodyne O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O ZINC000016052552 JB Annotated Anodyne CC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O ZINC000016346939 JB Annotated Clean in-vitro O=C1C2=C(C(=O)c3ccccc31)[C@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@H]1N=CC=C[C@@H]21 ZINC000016889970 JB Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)OC(C)=O ZINC000016917625 JB Annotated Anodyne CSc1nc2c(nc(C)c(=O)n2[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1 ZINC000016958225 JB Annotated Anodyne COC(=O)[C@@]1(CCl)O[C@]2(O)C[C@@H]3O[C@@](C)(CC3=O)C[C@@H]3OC(=O)[C@@]4(O[C@H]34)[C@@H](O)C[C@@H]1C2 ZINC000166777315 JB Annotated Reactive CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCCN3CCN(C)CC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168463172 JB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCN3CCSCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168586847 JB Annotated Mild C[C@@H](CN(CCN(C[C@@H](C)OCCO)C[C@@H](C)OCCO)C[C@@H](C)OCCO)OCCO ZINC000169259300 JB Annotated Anodyne C[C@@H](CN(CCN(C[C@H](C)OCCO)C[C@@H](C)OCCO)C[C@@H](C)OCCO)OCCO ZINC000169259453 JB Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@](C)(C=C[C@@H](O)[C@@]2(C)O)[C@H](O)[C@H](OC(C)=O)C/C(C)=C/[C@@H]2OC(=O)[C@@](C)(O)[C@]21O ZINC000169292505 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@@H]3C[C@@H]12 ZINC000169293511 JB Annotated Anodyne CN(C)[C@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@@H]3C[C@@H]12 ZINC000169293512 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@@H]3C[C@@H]12 ZINC000169293513 JB Annotated Anodyne CN(C)[C@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@@H]3C[C@@H]12 ZINC000169293514 JB Annotated Anodyne CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCSSCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169309412 JB Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSSCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169309414 JB Annotated Reactive CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCSSCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169309416 JB Annotated Reactive CCOCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169309419 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N(C)CCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169311668 JB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(N(C)CCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311669 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N(C)CCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169311671 JB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(N(C)CCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311673 JB Annotated Mild C[C@]12C[C@@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]34C[C@@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000169318775 JB Annotated Anodyne C[C@]12C[C@@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000169318776 JB Annotated Anodyne C[C@]12C[C@@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]34C[C@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000169318777 JB Annotated Anodyne C[C@]12C[C@@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000169318778 JB Annotated Anodyne CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(C(=O)NC3C(=O)NC(=O)NC3=O)c2)C(=O)OC1=O ZINC000169320141 JB Annotated Reactive CC(=O)C1=C(O)/C(=C(\C)Nc2cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c2)C(=O)OC1=O ZINC000169320185 JB Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN4CCN(C)CC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169333868 JB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCCN3CCN(C)CC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169333871 JB Annotated Mild CC(=O)C1=C(O)/C(=C(\O)Nc2cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c2)C(=O)OC1=O ZINC000169336190 JB Annotated Reactive CCSC[C@@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169338332 JB Annotated Mild CCSC[C@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169338334 JB Annotated Mild CCSC[C@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169338337 JB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCSCCSCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169338734 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCSCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169338735 JB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCSCCSCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169338737 JB Annotated Mild CC(=O)OC[C@@H]1O[C@@H](C/C=N\OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O ZINC000169355436 JB Annotated Mild CC(=O)OC[C@@H]1O[C@@H](C/C=N/OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O ZINC000169355437 JB Annotated Mild CC(=O)OC[C@H]1O[C@@H](C/C=N\OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O ZINC000169355438 JB Annotated Mild CC(=O)OC[C@H]1O[C@@H](C/C=N/OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O ZINC000169355439 JB Annotated Mild CC[C@@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@]4(O)OC[C@@]32[C@@H]1[C@@H](C)[C@@H]4O ZINC000169355617 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@]4(O)OC[C@@]32[C@@H]1[C@@H](C)[C@@H]4O ZINC000169355618 JB Annotated Mild CC[C@@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@]4(O)OC[C@@]32[C@@H]1[C@@H](C)[C@@H]4O ZINC000169355619 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@]4(O)OC[C@@]32[C@@H]1[C@@H](C)[C@@H]4O ZINC000169355620 JB Annotated Mild CC(=O)O[C@H]1[C@@]2(C[C@H]3N4C(=O)[C@]5(CO)SS[C@@]4(C[C@@]31O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000169356451 JB Annotated Reactive CC(=O)O[C@@H]1[C@]2(O)C[C@@]34SS[C@@](CO)(C(=O)N3[C@@H]2C[C@@]12O[C@@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000169356452 JB Annotated Reactive CC(=O)O[C@H]1[C@]2(O)C[C@@]34SS[C@@](CO)(C(=O)N3[C@@H]2C[C@@]12O[C@@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000169356453 JB Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCSCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169357221 JB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCN3CCSCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169357222 JB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCCSCCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169358089 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCSCCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169358090 JB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCCSCCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169358091 JB Annotated Mild CO[C@@H]1[C@H](S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000169359305 JB Annotated Anodyne CO[C@@H]1[C@H](S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000169359307 JB Annotated Anodyne CO[C@@H]1[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000169359309 JB Annotated Anodyne CO[C@@H]1[C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000169359310 JB Annotated Anodyne O=C1O[C@H]2[C@H](O)CO[C@@]2(O)[C@@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000169360914 JB Annotated Clean C[C@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@H](C)C[C@H]3O)CC2)C(=S)N1 ZINC000169362947 JB Annotated Anodyne C[C@@H]1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)[C@@H]4C(=O)[C@@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)S(=O)(=O)N1 ZINC000169363164 JB Annotated Anodyne C[C@@H]1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)[C@@H]4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)S(=O)(=O)N1 ZINC000169363165 JB Annotated Anodyne C=CCOC(=O)C[C@@](O)(CC(=O)NC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C ZINC000169365434 JB Annotated Mild C=CCOC(=O)C[C@@](O)(CC(=O)NC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C ZINC000169365435 JB Annotated Mild O=C1C2=C(C(=O)c3ccccc31)[C@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@H]1N=CC=C[C@@H]21 ZINC000169368533 JB Annotated Mild O=C1C2=C(C(=O)c3ccccc31)[C@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@H]1N=CC=C[C@H]21 ZINC000169368534 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCNc4ccc([N+](=O)[O-])cn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169369268 JB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NCCNc3ccc([N+](=O)[O-])cn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169369269 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCNc4ccc([N+](=O)[O-])cn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169369270 JB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCCNc3ccc([N+](=O)[O-])cn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169369271 JB Annotated Mild O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000169636395 JB Annotated Mild O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000169636396 JB Annotated Mild CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC ZINC000169672999 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12 ZINC000169687153 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12 ZINC000169687155 JB Annotated Anodyne CC(=O)O[C@@H]1[C@@]2(C[C@@H]3N4C(=O)[C@]5(CO)SS[C@@]4(C[C@@]31O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000169691979 JB Annotated Reactive CC(=O)O[C@@H]1[C@@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@@]4(C[C@@]31O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000169691980 JB Annotated Reactive CC(=O)O[C@@H]1[C@@]2(C[C@@H]3N4C(=O)[C@]5(CO)SS[C@]4(C[C@@]31O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000169691981 JB Annotated Reactive CC(=O)O[C@@H]1[C@@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]31O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000169691982 JB Annotated Reactive CC(CO)(CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)(CO)CO)s2)s1 ZINC000169697915 JB Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)N(CC(N)=O)C1)C2 ZINC000169701984 JB Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(CC(N)=O)C1)C2 ZINC000169701985 JB Annotated Anodyne CCC(=O)C/C=c1\[nH]c2nnc(CCCCc3nnc4[nH]/c(=C\CC(=O)CC)c(=O)n34)n2c1=O ZINC000169715205 JB Annotated Anodyne CO[C@H]1[C@H](S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@]21CCN3C ZINC000169718716 JB Annotated Anodyne CO[C@H]1[C@H](S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@]21CCN3C ZINC000169718717 JB Annotated Anodyne O=C(O)[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(=O)c-3c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169721119 JB Annotated Clean CCC(=O)c1c(NO[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000017195004 JB Annotated Anodyne CCC(=O)c1c(NO[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000017195006 JB Annotated Anodyne CSc1nc2c(nc(C)c(=O)n2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1 ZINC000017217596 JB Annotated Anodyne COc1nc(N)c(/N=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c(=O)n1C ZINC000017222389 JB Annotated Mild COc1nc(N)c(/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c(=O)n1C ZINC000017222394 JB Annotated Mild CCOC(=O)Cc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260645 JB Annotated Anodyne CCOC(=O)Cc1nc2c(=O)[nH]cnc2n1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260646 JB Annotated Anodyne CCOC(=O)Cc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260649 JB Annotated Anodyne CCOC(=O)Cc1nc2c(=O)[nH]cnc2n1[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260653 JB Annotated Anodyne CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccc(Br)cc1 ZINC000017527656 JB Annotated Reactive CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O ZINC000019366903 JB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN4CCN(C)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000019367894 JB Annotated Mild CCSC[C@@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000195019075 JB Annotated Mild CCSC[C@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000195019092 JB Annotated Mild CCOCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000195022161 JB Annotated Mild CN(C)[C@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 ZINC000195323196 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 ZINC000195323205 JB Annotated Anodyne CN(C)[C@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12 ZINC000195323217 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12 ZINC000195323224 JB Annotated Anodyne C[C@@]12C[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000195324813 JB Annotated Anodyne C[C@]12C[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000195324822 JB Annotated Anodyne O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000195478520 JB Annotated Mild O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000195478524 JB Annotated Mild O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000195478529 JB Annotated Mild O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000195478532 JB Annotated Mild CC(=O)O[C@H]1[C@]2(O)C[C@@]34SS[C@](CO)(C(=O)N3[C@H]2C[C@@]12O[C@@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000195491667 JB Annotated Reactive CC(=O)O[C@H]1[C@]2(O)C[C@@]34SS[C@](CO)(C(=O)N3[C@H]2C[C@@]12O[C@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000195491671 JB Annotated Reactive CC(=O)O[C@@H]1[C@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@@]4(C[C@]31O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000195491676 JB Annotated Reactive CC(=O)O[C@@H]1[C@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@@]4(C[C@]31O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000195491680 JB Annotated Reactive O=c1[nH]c(N/N=C\C(=N/Nc2nc3ccccc3c(=O)[nH]2)[C@H](O)[C@H](O)[C@@H](O)CO)nc2ccccc12 ZINC000195515367 JB Annotated Mild O=c1[nH]c(N/N=C\C(=N/Nc2nc3ccccc3c(=O)[nH]2)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2ccccc12 ZINC000195515369 JB Annotated Mild Cc1cn([C@@H]2O[C@@H]3CO[C@@]4(O)CS(=O)(=O)O[C@@]34[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000196003606 JB Annotated Reactive C[C@@]12O[C@H]3[C@@H](O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@]13C[C@H]1C(=O)C[C@@H](O2)[C@]13COC(=O)c1ccccc1 ZINC000197143585 JB Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000197215708 JB Annotated Anodyne C=C1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000197246910 JB Annotated Mild COCCCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCOCC2)=C1C ZINC000199200382 JB Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCOCC2)=C1C ZINC000199200399 JB Annotated Anodyne Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCOCC4)C3)ccc21 ZINC000020327272 JB Annotated Anodyne aggregator Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CCOCC4)C3)ccc21 ZINC000020327279 JB Annotated Anodyne aggregator C[C@@H]1[C@H]2CN(S(C)(=O)=O)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3nnn(C)n3)cc12 ZINC000203812309 JB Annotated Anodyne CCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OC)OC[C@@]23[C@@H]14 ZINC000205849925 JB Annotated Mild in-vitro COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@@H]1N2S(=O)(=O)c1cn(C)cn1 ZINC000206065377 JB Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1cn(C)cn1 ZINC000206065534 JB Annotated Anodyne CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@H]1N ZINC000206645732 JB Annotated Anodyne CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@H]1N ZINC000206645773 JB Annotated Anodyne CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@@H]1N ZINC000206645806 JB Annotated Anodyne CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@@H]1N ZINC000206645852 JB Annotated Anodyne CCNC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC)CN1 ZINC000213028450 JB Annotated Anodyne in-vitro CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2CCO3)C1=O ZINC000215763229 JB Annotated Mild O=C(C[C@@H](O)C(=O)O)Nc1nnc(CCCCc2nnc(NC(=O)C[C@@H](O)C(=O)O)s2)s1 ZINC000219991584 JB Annotated Anodyne CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O ZINC000022034091 JB Annotated Anodyne CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c([N+](=O)[O-])c1 ZINC000022058311 JB Annotated Reactive Cc1cn([C@@H]2O[C@@H]3CO[C@]4(O)CS(=O)(=O)O[C@@]34[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000221580771 JB Annotated Reactive O=C1c2ccccc2C(=O)c2c(NCCNCCNCCO)ccc(NCCNCCNCCO)c21 ZINC000022594816 JB Annotated Clean COc1ccc([C@@H]2COc3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000230064281 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000230064287 JB Annotated Anodyne in-man COc1ccc([C@@H]2COc3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000230064293 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000230064298 JB Annotated Anodyne in-man O=C(O[C@H](C(=O)O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000230089224 JB Annotated Clean in-man CC(=O)O[C@H](C)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)[C@]23O ZINC000238731259 JB Annotated Bother COc1ccc2ccc(=O)oc2c1C[C@H](OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1)C(C)(C)O ZINC000238731633 JB Annotated Anodyne N[C@H](C(=O)O)[C@H](O)[C@@]1(C(=O)O)CC[C@@H](C[C@@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)O)N1 ZINC000238732169 JB Annotated Anodyne C/C(=C/C(=O)N(O)CCC[C@H](N)C(=O)OCC/C(C)=C/C(=O)N(O)CC[C@H](N)C(=O)O)CCO ZINC000238732426 JB Annotated Anodyne COc1c(O)c(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1[C@@H]1O[C@H]1[C@@H](O)c1ccccc1 ZINC000238732980 JB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)c3cccc(O)c3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 ZINC000238733286 JB Annotated Mild CO[C@H](C)[C@@H](NC(=O)[C@H]1CCCN1C)[C@H]1O[C@H](SCCOC(=O)C(C)C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238733699 JB Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000238733903 JB Annotated Anodyne O=C(O[C@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238734615 JB Annotated Clean C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@H](O)[C@@H]1O ZINC000238735388 JB Annotated Mild C/C=C(/C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)[C@H](C)O2)c(=O)n1 ZINC000238735505 JB Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238736790 JB Annotated Mild C/C(=C\C[C@@H](O)/C(C)=C/CO)C(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O ZINC000238737411 JB Annotated Clean O=S(=O)(O)O/N=C(/Cc1c[nH]c2cccc(O)c12)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238737651 JB Annotated Mild CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238737808 JB Annotated Mild CC1=C(O[C@@H]2O[C@H](COC(=O)/C=C(/C)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)CC(C)(C)C1=O ZINC000238738329 JB Annotated Mild CC(=O)O[C@H]1[C@]2(C[C@@H]3N4C(=O)[C@]5(CO)SS[C@@]4(C[C@@]31O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000238738638 JB Annotated Reactive CC[C@H](C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](O)(CC)[C@@H](C)OC(=O)[C@H]1O)[C@H]23 ZINC000238738781 JB Annotated Anodyne O=C(Cc1ccc(O)cc1)OC[C@@H]1O[C@H](OCC[C@@]2(O)CC[C@H](O)CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238738872 JB Annotated Anodyne CC[C@H](C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](O)(CC)[C@@H](C)OC(=O)[C@@H]1O)[C@H]23 ZINC000238739240 JB Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238739514 JB Annotated Anodyne O=C(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238739811 JB Annotated Clean O=C(/C=C/c1ccccc1)O[C@H]1[C@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238739960 JB Annotated Anodyne CC1=CCC[C@@H](C)[C@@]1(CO)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1OC(=O)c1ccc(O)c(O)c1 ZINC000238740989 JB Annotated Clean O=C(O[C@@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238741077 JB Annotated Clean Nc1ccc(S(=O)(=O)/N=c2/ccn([C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)n2-c2ccccc2)cc1 ZINC000238742551 JB Annotated Anodyne O=C1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 ZINC000238742707 JB Annotated Mild COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C=C(O)C(=O)C(C)=C1C[C@H]3OC(=O)[C@H](OC(C)=O)[C@@H]24 ZINC000238742891 JB Annotated Mild COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(C)=O)[C@H]24 ZINC000238743507 JB Annotated Mild CC[C@@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)[C@@](O)(CC(=O)OC)C(C)C)[C@@H]12)[C@H](C)O ZINC000238744036 JB Annotated Anodyne O=C(O[C@@H]1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238745824 JB Annotated Clean COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)cc1 ZINC000238746291 JB Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)OCC1=C[C@H](O)[C@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000238746375 JB Annotated Anodyne COc1cc([C@@H](O)[C@H](CO[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2O)Oc2ccc(CCCO)cc2O)ccc1O ZINC000238746623 JB Annotated Anodyne COn1cc(C/C(=N\OS(=O)(=O)O)S[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO)c2ccccc21 ZINC000238749177 JB Annotated Mild O=C(O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238749380 JB Annotated Clean CC(C)=CC(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)[C@H](C)O2)c(=O)n1 ZINC000238750203 JB Annotated Anodyne O=C(O[C@H]1C[C@@H](O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238750295 JB Annotated Clean COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)[C@H]2O ZINC000238750557 JB Annotated Anodyne CC[C@@](C)(O)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC(=O)[C@H]1O)[C@H]23 ZINC000238750731 JB Annotated Anodyne O=C(O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238751132 JB Annotated Clean O=C(O)[C@H]1O[C@@H](OCC(Br)(Br)Br)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238751747 JB Annotated Anodyne C[S@](=O)CCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238751940 JB Annotated Mild COc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1 ZINC000238751997 JB Annotated Anodyne O=C1CCCC=C1CCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238752138 JB Annotated Mild C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000238752444 JB Annotated Mild C=C[C@@H]1[C@@H]2C[C@@H]3c4cc(O)c(O)cc4CCN3C(=O)C2=CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238752465 JB Annotated Mild C/C(=C\C[C@@H](O)/C(C)=C/CO)C(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238752529 JB Annotated Clean COC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC)[C@H](OC)[C@@H](OC)[C@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC ZINC000238752673 JB Annotated Anodyne CCCC(=O)O[C@H]1[C@H](SCCO)O[C@H]([C@H](NC(=O)[C@@H]2CCCN2C)[C@H](C)OC)[C@@H](O)[C@@H]1O ZINC000238753647 JB Annotated Anodyne COc1cc(O)c2c(=O)cc([C@@]3(O)C=C[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 ZINC000238754094 JB Annotated Anodyne COC(=O)[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@@]23[C@@H]14 ZINC000238754374 JB Annotated Mild COc1cc(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1[C@@H]1O[C@H]1[C@@H](O)c1ccccc1 ZINC000238754868 JB Annotated Anodyne O=C(Cc1ccc(O)cc1)OC[C@H]1O[C@@H](OCC[C@@]2(O)CC[C@H](O)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238755503 JB Annotated Anodyne COC[C@@H]1O[C@H](OC)[C@@H](O[C@H]2O[C@@H](C(=O)OC)[C@H](OC)[C@@H](OC)[C@@H]2OC)[C@H](OC)[C@H]1OC ZINC000238755553 JB Annotated Anodyne C[C@@]1(c2c(O)ccc(C(=O)[C@H](O)Cc3ccc(O)cc3)c2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238756025 JB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)O[C@H](CO)[C@H]1O ZINC000238756064 JB Annotated Anodyne C[C@@]12CC(=O)[C@@H]3C[C@@](COC(=O)c4ccccc4)([C@@H]3O1)[C@@]21O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 ZINC000238757217 JB Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)CO)[C@@H](O)[C@@H](C(=O)OC)[C@@H]1CC[C@@](CCl)(O1)[C@@H]2O ZINC000238759700 JB Annotated Reactive CC(=O)OC[C@H]1O[C@@H]([C@H]2c3cc(CO)cc(O)c3C(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238760078 JB Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@H](O)[C@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000238760112 JB Annotated Anodyne N[C@@H](CCOc1ccc([C@H](N)C(=O)N[C@@H]2CN([C@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000238760263 JB Annotated Anodyne O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@@H]2O)C=C1 ZINC000238760411 JB Annotated Mild C/C(=C\CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@](C)(CO)C[C@H](O)C[C@]12C ZINC000238760555 JB Annotated Anodyne O=C1c2c(cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)OC[C@@H]1c1ccc(O)cc1O ZINC000238761086 JB Annotated Anodyne CC(=O)OC[C@]12[C@H](O)[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 ZINC000238761397 JB Annotated Anodyne O=C(O[C@@H]1C[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238762329 JB Annotated Clean CC(=O)OC[C@H]1O[C@@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238762625 JB Annotated Clean CC(=O)O[C@H]1[C@H](O[C@]23C=C(C)C4(CC4)[C@](C)(O)[C@H]2C(=O)[C@](C)(CO)C3)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000238762915 JB Annotated Anodyne O=C(c1ccc(O)c(O)c1)[C@H]1C[C@@]2(c3ccc(O)c(O)c3)O[C@H]2O[C@@H]2[C@H](O[C@@H](CO)[C@H](O)[C@H]2O)O1 ZINC000238764796 JB Annotated Clean CC(=O)O[C@H]1[C@H](O[C@]23C=C(C)C4(CC4)[C@](C)(O)[C@H]2C(=O)[C@](C)(CO)C3)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238765185 JB Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000238765667 JB Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C\[C@H](C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238765763 JB Annotated Mild O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2O)C=C1 ZINC000238765816 JB Annotated Mild CC(C)=CCC[C@H](C)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238767166 JB Annotated Anodyne C[C@@]12CC(=O)[C@@H]3C[C@@](CC(=O)Oc4ccccc4)([C@@H]3O1)[C@@]21O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 ZINC000238768096 JB Annotated Anodyne O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 ZINC000238768102 JB Annotated Mild C=C[C@H]1[C@H](O[C@H]2O[C@H](COC(=O)c3cccc(O)c3)[C@@H](O)[C@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@H]21 ZINC000238768312 JB Annotated Mild CC[C@H](C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC(=O)[C@@H]1O)[C@H]23 ZINC000238768683 JB Annotated Anodyne O=C1CCc2cc(O)c(O)cc2Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 ZINC000238769614 JB Annotated Clean O=C(O[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238770856 JB Annotated Clean C=C(C)[C@@H]1C[C@H]2OC(=O)[C@H](OC(C)=O)[C@@H]3[C@@]4(C(=O)OC)OC[C@]23[C@H]([C@@H](O)[C@@H]4O)[C@@]1(C)CC(=O)O ZINC000238771255 JB Annotated Mild O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 ZINC000238772546 JB Annotated Anodyne C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@]1(O)C[C@H](O)[C@]3(O)[C@@H](C)O1 ZINC000238772976 JB Annotated Mild O=C1C[C@@H]2SS[C@]34C[C@H]1[C@H]([C@@H]2O)N3C(=O)[C@]12C[C@@H]3C(=O)C[C@H](S1)[C@@H](O)[C@@H]3N2C4=O ZINC000238774189 JB Annotated Reactive O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000238774429 JB Annotated Anodyne C/C(=C/C(=O)N(O)CC[C@H](N)C(=O)O)CCOC(=O)[C@@H](N)CCCN(O)C(=O)/C=C(\C)CCO ZINC000238775005 JB Annotated Anodyne C/C(=C/C(=O)N(O)CCC[C@H](N)C(=O)OCC/C(C)=C\C(=O)N(O)CC[C@H](N)C(=O)O)CCO ZINC000238775018 JB Annotated Anodyne C/C(=C\C(=O)N(O)CCC[C@H](N)C(=O)OCC/C(C)=C/C(=O)N(O)CC[C@H](N)C(=O)O)CCO ZINC000238775027 JB Annotated Anodyne CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(CO)=C13 ZINC000238775343 JB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3cccc(O)c3)[C@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@H]21 ZINC000238775369 JB Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000238775479 JB Annotated Anodyne O=C(c1ccc(O)c(O)c1)[C@@]1(c2ccc(O)c(O)c2)C[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]2O1 ZINC000238775944 JB Annotated Clean CC[C@H](C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC(=O)[C@H]1O)[C@H]23 ZINC000238776681 JB Annotated Anodyne COc1cc(O)c([C@@H]2CC(=O)c3c(O)c(O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(O)c3O2)cc1O ZINC000238777471 JB Annotated Clean C=C1C(=O)O[C@@H]2C(=O)C(C)=C3CC[C@@](C)(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3C[C@H]12 ZINC000238779914 JB Annotated Mild O=C(/C=C\c1ccc(O)cc1)O[C@H]1C=C(CO)[C@@H]2[C@@H]1C=CO[C@@H]2O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238779915 JB Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC ZINC000238780020 JB Annotated Anodyne CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000238781595 JB Annotated Clean COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238782431 JB Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000238783003 JB Annotated Anodyne COC(=O)[C@]12OC[C@]34[C@@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(C)=O)[C@H]24 ZINC000238783555 JB Annotated Mild COC1=C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(=O)Oc3c(OC)c(O)cc4c3[C@H]2[C@@H]1OC4=O ZINC000238783983 JB Annotated Anodyne CS[C@]12C[C@H]3C(=O)C=C[C@H](O)[C@@H]3N1C(=O)[C@@]1(SC)C[C@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C2=O ZINC000238784027 JB Annotated Mild O=c1cc2oc(-c3cc(O)c(O)c(O)c3)c(CO[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1 ZINC000238786019 JB Annotated Clean COc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000238786461 JB Annotated Anodyne COc1c(C)c2c(c(O)c1C/C=C(/C)[C@H](CC(=O)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2 ZINC000238788070 JB Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000238789699 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSSCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253632693 JB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSSCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000253632696 JB Annotated Reactive C[C@@H]1CCC[C@H](N(C)C[C@@H]2O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000253632836 JB Annotated Anodyne C[C@@H]1CCC[C@H](N(C)C[C@@H]2O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000253632839 JB Annotated Anodyne C[C@@H]1CCC[C@H](N(C)C[C@@H]2O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000253632840 JB Annotated Anodyne C[C@@H]1CCC[C@H](N(C)C[C@@H]2O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000253632841 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N(C)CCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253634191 JB Annotated Mild CCOCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000253635152 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H]4CC[N@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638447 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H]4CC[N@@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638448 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H]4CC[N@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638449 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H]4CC[N@@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638450 JB Annotated Mild CCN1CCN(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)S1(=O)=O ZINC000253658992 JB Annotated Anodyne C[C@@H]1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)[C@@H]4C(=O)[C@@H]([C@@H](C)O)[C@@H]4[C@H]3C)CN2)S(=O)(=O)N1 ZINC000253660069 JB Annotated Anodyne C[C@@H]1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)[C@@H]4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@H]3C)CN2)S(=O)(=O)N1 ZINC000253660074 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN4CCN(C)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253664109 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN4CCN(C)CC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253664113 JB Annotated Mild C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000253684011 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@H](O)[C@@H](O)[C@H]1O ZINC000253684016 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@H](O)[C@H](O)[C@@H]1O ZINC000253684020 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253684024 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCNc4ccc([N+](=O)[O-])cn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253710551 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCNc4ccc([N+](=O)[O-])cn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253710556 JB Annotated Mild CC[C@H]1CCN(CCO)[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000253711922 JB Annotated Reactive CC[C@H]1CCN(CCO)[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000253711929 JB Annotated Reactive CC[C@H]1CCN(CCO)[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000253711936 JB Annotated Reactive CC[C@H]1CCN(CCO)[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000253711943 JB Annotated Reactive C[C@@]12C[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000253734118 JB Annotated Anodyne C[C@@]12C[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000253734120 JB Annotated Anodyne C[C@@]12C[C@@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000253734122 JB Annotated Anodyne C[C@@]12C[C@@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000253734124 JB Annotated Anodyne CO[C@@H]1[C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000253740412 JB Annotated Anodyne in-vivo CO[C@@H]1[C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000253740420 JB Annotated Anodyne in-vivo CO[C@@H]1[C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000253740430 JB Annotated Anodyne in-vivo CO[C@@H]1[C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000253740438 JB Annotated Anodyne in-vivo C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253849942 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000253849946 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253849951 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000253849954 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCSCCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000253951354 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCSCCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253951356 JB Annotated Mild CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12 ZINC000253978818 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 ZINC000253978821 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@@H]12 ZINC000253978825 JB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12 ZINC000253978827 JB Annotated Anodyne OC[C@H](O)[C@H](O)[C@H](O)C(/C=N\Nc1nc(O)c2ccccc2n1)=N/Nc1nc(O)c2ccccc2n1 ZINC000254077977 JB Annotated Mild OC[C@H](O)[C@@H](O)[C@H](O)C(/C=N\Nc1nc(O)c2ccccc2n1)=N/Nc1nc(O)c2ccccc2n1 ZINC000254077982 JB Annotated Mild CC(=O)O[C@@H]1[C@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@@]4(C[C@@]31O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000254119842 JB Annotated Reactive CC(=O)O[C@@H]1[C@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@@]4(C[C@@]31O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000254119843 JB Annotated Reactive CCC(=O)c1c(NO[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000254216430 JB Annotated Anodyne CCC(=O)c1c(NO[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000254216432 JB Annotated Anodyne CCC(=O)c1c(NO[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000254216434 JB Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5[C@H](C)C6=CC(=O)OC6=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](O)[C@H]24 ZINC000254224118 JB Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5[C@H](C)C6=CC(=O)OC6=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](O)[C@H]24 ZINC000254224120 JB Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5[C@H](C)C6=CC(=O)OC6=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](O)[C@@H]24 ZINC000254224122 JB Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5[C@H](C)C6=CC(=O)OC6=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](O)[C@@H]24 ZINC000254224124 JB Annotated Anodyne CCOC(=O)Cn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21 ZINC000254505112 JB Annotated Anodyne C=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C)C[C@@]3(C)O ZINC000255195114 JB Annotated Mild C=C1[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@]2(O)[C@H](O)C[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3 ZINC000255195117 JB Annotated Mild C=C1[C@@H]2C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@H](CC[C@@H]12)[C@](C)(O)C3 ZINC000255195120 JB Annotated Mild C=C1[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@]2(O)[C@@H](O)C[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3 ZINC000255195122 JB Annotated Mild CC1=C2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C)C[C@@]3(C)O ZINC000255201971 JB Annotated Anodyne CC1=C2CC[C@H]3C[C@]2(C[C@@H](O)[C@]2(O)[C@@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2(C)C)C[C@@]3(C)O ZINC000255201972 JB Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](O)C[C@H]2O)[C@H]1C[C@H]2[C@@H](OC)C[C@@]4(O)[C@@H]1[C@H]2O ZINC000255202683 JB Annotated Anodyne C=C1C[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@H]12 ZINC000255202687 JB Annotated Mild C[C@]12O[C@H]1C[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]12 ZINC000255208045 JB Annotated Anodyne C[C@]12O[C@H]1C[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C\c3ccc(O)cc3)[C@@H]12 ZINC000255208049 JB Annotated Anodyne C=C1C(=O)O[C@H]2C=C(C)[C@@H]3CC[C@@](C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@H](OC(C)=O)[C@H]12 ZINC000255209122 JB Annotated Mild CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@@H](CO)C3=C[C@@]2(C)[C@@H](O)C1 ZINC000255210944 JB Annotated Anodyne CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)C3=C[C@@]2(C)[C@@H](O)C1 ZINC000255210947 JB Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@@]4(O)[C@@H]1[C@]3(CC[C@H]2O)[C@@H]1C[C@H]2C(=O)[C@@H]1[C@]4(O)C[C@@H]2OC ZINC000255211681 JB Annotated Anodyne O=C1C[C@@H]2SS[C@]34C[C@H]1[C@H]([C@@H]2O)N3C(=O)[C@]12C[C@@H]3[C@@H](O)C[C@H](S1)[C@@H](O)[C@@H]3N2C4=O ZINC000255214644 JB Annotated Reactive CCC(=O)O[C@H]1[C@H](O)[C@]23[C@@H](O)[C@H](CC[C@@H]2[C@](C)(O)[C@H]2C[C@@H](O)C(C)(C)[C@]12O)[C@@](C)(O)[C@H]3O ZINC000255218807 JB Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@H](C)C[C@H](O)C(=O)[C@]2(C)[C@@H]2[C@@H](O)[C@H](O)[C@@]3(C)OC[C@@]24[C@@H]1OC(=O)C[C@@]34O ZINC000255220070 JB Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@H](C)C[C@H](O)C(=O)[C@]2(C)[C@H]2[C@@H](O)[C@H](O)[C@@]3(C)OC[C@@]24[C@@H]1OC(=O)C[C@@]34O ZINC000255220071 JB Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O ZINC000255220234 JB Annotated Anodyne C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@@H]([C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]32)[C@H]1OC(=O)/C(C)=C\C ZINC000255221019 JB Annotated Mild C=C1C[C@H](O[C@@H]2O[C@H](COC=O)[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 ZINC000255228821 JB Annotated Mild CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)[C@@H]([C@@H]3O[C@@H]3C2(C)C)[C@](C)(O)[C@]2(O)CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O ZINC000255235896 JB Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O)C(C)=C[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](O)[C@@H]2[C@@](C)(O)[C@H](O)C[C@@H](OC(C)=O)[C@@]12C ZINC000255247134 JB Annotated Anodyne CCN1[C@H]2[C@@]34[C@@H]5CC[C@](COC)([C@H]3[C@H](OC)[C@@]2(O)[C@@]2(O)C[C@H](OC)[C@H]3C[C@@H]4[C@@H]2[C@H]3O)[C@H]1O5 ZINC000255248905 JB Annotated Anodyne CCN1[C@H]2[C@@]34[C@@H]5CC[C@](COC)([C@H]3[C@H](OC)[C@]2(O)[C@@]2(O)C[C@H](OC)[C@H]3C[C@@H]4[C@@H]2[C@H]3O)[C@H]1O5 ZINC000255248907 JB Annotated Anodyne CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@@](O)(CO)C3=C[C@@]2(C)CC1 ZINC000255251607 JB Annotated Anodyne C[C@]12[C@H](CC(=O)[C@]3(C)OC(=O)[C@H](O)[C@]13O)O[C@H]1[C@H]2[C@@](C)(O)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1O ZINC000255254630 JB Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@](O)([C@@H](O)C[C@@]3(O)[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]13O)[C@]2(C)O ZINC000255257185 JB Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@](O)([C@@H](O)C[C@@]3(O)[C@@H]4CC[C@@H]5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]13O)[C@]2(C)O ZINC000255257188 JB Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24 ZINC000255261019 JB Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]23C[C@@](C)(O)[C@H](CC[C@@]2(O)[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O ZINC000255261716 JB Annotated Anodyne CC(C)c1oc(=O)cc2c1[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@H]4O[C@H]4[C@@]2(C)[C@@H]13 ZINC000255262266 JB Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)[C@@H]3O[C@@H]3[C@@]2(C)[C@@H](O)[C@H]2O[C@H]12 ZINC000255264640 JB Annotated Reactive C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255269573 JB Annotated Mild C=C1C[C@]23C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000255272020 JB Annotated Mild CO[C@@H]1O[C@@H](OC)[C@](O)([C@@H]2C[C@@]3(C)[C@@H]4[C@H]5C=C[C@](O)(C(=O)O5)[C@]4(C)CC[C@H]3C(=O)O2)[C@H]1O ZINC000255272792 JB Annotated Anodyne C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255274679 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 ZINC000255277805 JB Annotated Mild CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1O)[C@@H](O)[C@H]24 ZINC000255279819 JB Annotated Anodyne C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@@]1(O)OC(=O)[C@@]3(O)CS[C@H]2[C@@H]13 ZINC000255280610 JB Annotated Mild C[C@H](O)[C@@H](C)C(=O)O[C@H]1[C@@H]2CC[C@@H]3[C@](C)(O)[C@H]4[C@@H](O)[C@@H](O)C(C)(C)[C@@]4(O)[C@@H](O)C[C@]13C[C@]2(C)O ZINC000255284604 JB Annotated Anodyne CCC(=O)O[C@@H]1[C@@H]2CC[C@@]3(O)[C@@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@@]4(O)[C@H](OC(C)=O)[C@@H](O)[C@]13C[C@@]2(C)O ZINC000255285125 JB Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2CC[C@@]3(O)[C@@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@@]4(O)[C@H](OC(C)=O)[C@@H](O)[C@@]13C[C@@]2(C)O ZINC000255285126 JB Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@](C)(C=C[C@@H](O)[C@@]2(C)O)[C@@H]1O ZINC000255285236 JB Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255286533 JB Annotated Anodyne CCN1C[C@]2(C)CC[C@@H](OC)[C@]34[C@H]1[C@](O)([C@@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@]4(O)[C@@H]1[C@H]2OC ZINC000255286914 JB Annotated Anodyne CCN1C[C@@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@@H](O)[C@](O)([C@H]13)[C@]12C[C@@H](OC)[C@H](C[C@@]41O)[C@H](OC)[C@H]2O ZINC000255287119 JB Annotated Anodyne CC(=O)O[C@]1(C)C[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]21 ZINC000255287409 JB Annotated Anodyne O=C(O[C@H](C(=O)O)[C@@H]1OC(=O)[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000257408819 JB Annotated Clean O=C(O[C@H](C(=O)O)[C@@H]1OC(=O)[C@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000257408820 JB Annotated Clean O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 ZINC000257414019 JB Annotated Mild O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 ZINC000257414020 JB Annotated Mild CC[C@]1(C)Oc2cc(ccc2O)[C@H](O)[C@H](NC)C(=O)N[C@H](C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)O ZINC000257423770 JB Annotated Anodyne CC[C@]1(C)Oc2cc(ccc2O)[C@H](O)[C@H](NC)C(=O)N[C@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O ZINC000257423771 JB Annotated Anodyne CC[C@]1(C)Oc2cc(ccc2O)[C@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)O ZINC000257423772 JB Annotated Anodyne CC[C@]1(C)Oc2cc(ccc2O)[C@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O ZINC000257423773 JB Annotated Anodyne CC(C)(O)[C@H]1CC=C(C(=O)OC[C@@H]2O[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000257426535 JB Annotated Clean CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000257426536 JB Annotated Clean CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000257426537 JB Annotated Clean CC(C)(O)[C@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000257426538 JB Annotated Clean C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]3(C)C[C@@H]12 ZINC000257429404 JB Annotated Mild C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]3(C)C[C@@H]12 ZINC000257429405 JB Annotated Mild C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]3(C)C[C@H]12 ZINC000257429406 JB Annotated Mild C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]3(C)C[C@H]12 ZINC000257429407 JB Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(C)=O)[C@H]24 ZINC000257459811 JB Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](OC(C)=O)[C@H]24 ZINC000257459812 JB Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](OC(C)=O)[C@@H]24 ZINC000257459813 JB Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(C)=O)[C@@H]24 ZINC000257459814 JB Annotated Mild C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@H](O)[C@@H]1O ZINC000257461640 JB Annotated Mild C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@H](O)[C@H]1O ZINC000257461641 JB Annotated Mild C=C[C@@H]1[C@@H]2C[C@@H]3c4cc(O)c(O)cc4CCN3C(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257500952 JB Annotated Mild C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@@H]21 ZINC000257500953 JB Annotated Mild C=C[C@@H]1[C@@H]2C[C@H]3c4cc(O)c(O)cc4CCN3C(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257500954 JB Annotated Mild C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@@H]3C[C@@H]21 ZINC000257500955 JB Annotated Mild CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)c1O ZINC000257506383 JB Annotated Clean CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H](O)[C@H]2O)c1O ZINC000257506384 JB Annotated Clean CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@H]2O)c1O ZINC000257506385 JB Annotated Clean CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H](O)[C@@H]2O)c1O ZINC000257506386 JB Annotated Clean C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@]3(O)C[C@@H]4[C@H](CC[C@@H]5[C@H](O)[C@H](O)CC[C@@]54C)[C@]3(O)C[C@H](O)[C@@]1(O)[C@]2(C)O ZINC000257508188 JB Annotated Anodyne C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@](O)([C@@H](O)C[C@@]3(O)[C@H]4CC[C@@H]5[C@H](O)[C@H](O)CC[C@]5(C)[C@@H]4C[C@@]13O)[C@@]2(C)O ZINC000257508189 JB Annotated Anodyne C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@](O)([C@@H](O)C[C@@]3(O)[C@H]4CC[C@@H]5[C@H](O)[C@H](O)CC[C@]5(C)[C@@H]4C[C@@]13O)[C@]2(C)O ZINC000257508190 JB Annotated Anodyne C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@](O)([C@@H](O)C[C@@]3(O)[C@H]4CC[C@@H]5[C@H](O)[C@H](O)CC[C@]5(C)[C@@H]4C[C@@]13O)[C@@]2(C)O ZINC000257508191 JB Annotated Anodyne C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257548217 JB Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257548218 JB Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257548219 JB Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257548220 JB Annotated Mild C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]12CC[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257590413 JB Annotated Mild C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257590414 JB Annotated Mild C=C1C[C@]23C[C@@H]1CC[C@@H]2[C@]12CC[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257590415 JB Annotated Mild C=C1C[C@]23C[C@@H]1CC[C@@H]2[C@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257590416 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@@H](C)[C@H]14 ZINC000257611012 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@H]3[C@@]24CO[C@@]3(O)[C@@H](O)[C@H](C)[C@H]14 ZINC000257611013 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 ZINC000257611014 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@H]3[C@@]24CO[C@@]3(O)[C@@H](O)[C@@H](C)[C@H]14 ZINC000257611015 JB Annotated Mild COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000257618322 JB Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O ZINC000257618323 JB Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O ZINC000257618324 JB Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000257618325 JB Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257741488 JB Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257741489 JB Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257741491 JB Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257741492 JB Annotated Anodyne CO[C@@H]1[C@@H]2OCO[C@@H](NC(=O)[C@@H](O)[C@@]3(OC)CCC[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C ZINC000026179172 JB Annotated Anodyne CO[C@@H]1[C@H]2OCO[C@@H](NC(=O)[C@@H](O)[C@@]3(OC)CCC[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C ZINC000026179177 JB Annotated Anodyne CO[C@@H]1[C@@H]2OCO[C@H](NC(=O)[C@@H](O)[C@@]3(OC)CCC[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C ZINC000026179180 JB Annotated Anodyne CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@@]3(OC)CCC[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C ZINC000026179183 JB Annotated Anodyne C=C1C[C@@H](C)O[C@@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3OC)C1 ZINC000026180042 JB Annotated Mild C=C1C[C@@H](C)O[C@@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3OC)C1 ZINC000026180047 JB Annotated Mild C=C1C[C@@H](C)O[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3OC)C1 ZINC000026180051 JB Annotated Mild C=C1C[C@@H](C)O[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3OC)C1 ZINC000026180057 JB Annotated Mild O=C(NOCCOc1cccc(OCCONC(=O)NP(=O)(O)O)c1)NP(=O)(O)O ZINC000026185192 JB Annotated Anodyne CC[C@H]1CCN(CCO)[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)Cl)C1 ZINC000026286244 JB Annotated Reactive CC[C@H]1CCN(CCO)[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)Cl)C1 ZINC000026286249 JB Annotated Reactive CC[C@@H]1CCN(CCO)[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)Cl)C1 ZINC000026293805 JB Annotated Reactive CC[C@@H]1CCN(CCO)[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)Cl)C1 ZINC000026293810 JB Annotated Reactive CO[C@H]1C(=O)N2C(C(=O)N(C)Cc3ccc(C(=O)O)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12 ZINC000026381533 JB Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(CC(N)=O)c2=O)CC1 ZINC000026388182 JB Annotated Anodyne C=CCOC(=O)C[C@](O)(CC(=O)NC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C ZINC000026484777 JB Annotated Mild C=CCOC(=O)C[C@](O)(CC(=O)NC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C ZINC000026484785 JB Annotated Mild C=CCOC(=O)C[C@](O)(CC(=O)NC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C ZINC000026484792 JB Annotated Mild C=CCOC(=O)C[C@](O)(CC(=O)NC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C ZINC000026484799 JB Annotated Mild Cc1ccnc2c1N=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@H]1C[C@H]1O ZINC000261494654 JB Annotated Anodyne in-man Cc1ccnc2c1N=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@@H]1C[C@H]1O ZINC000261494655 JB Annotated Anodyne in-man COc1ccc([C@@H]2COc3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000261515461 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000261515462 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000261515463 JB Annotated Anodyne in-man COc1ccc([C@@H]2COc3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O ZINC000261515464 JB Annotated Anodyne in-man C[C@@]1(C(=O)O)OC[C@H](OC(=O)N2CCN(C(=O)O[C@@H]3CO[C@@](C)(C(=O)O)OC3)CC2)CO1 ZINC000261527160 JB Annotated Anodyne in-vivo CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)/C(=N\NC(N)=S)c2ccccc21 ZINC000263591948 JB Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)/C(=N\NC(N)=S)c3ccccc32)[C@@H]1OC(C)=O ZINC000263591949 JB Annotated Mild CC(C)[C@H](N[C@H](O)OCC1CCCCC1)[C@@H](O)N[C@@H](C)[C@@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000263620284 JB Annotated Anodyne in-vitro CC(C)[C@H](N[C@H](O)OCC1CCCCC1)[C@H](O)N[C@@H](C)[C@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000263620285 JB Annotated Anodyne in-vitro CC(C)[C@H](N[C@H](O)OCC1CCCCC1)[C@H](O)N[C@@H](C)[C@@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000263620286 JB Annotated Anodyne in-vitro CC(C)[C@H](N[C@H](O)OCC1CCCCC1)[C@@H](O)N[C@@H](C)[C@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000263620287 JB Annotated Anodyne in-vitro CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@H]2[C@H]1C[C@@H]1[C@H](O)c3c(Cl)ccc(O)c3[C@@H](O)[C@H]1[C@H]2O ZINC000263620364 JB Annotated Anodyne in-vitro CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@H]2[C@H](O)[C@@H]3[C@H](C[C@@H]12)[C@H](O)c1c(Cl)ccc(O)c1[C@@H]3O ZINC000263620365 JB Annotated Anodyne in-vitro CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@H]2[C@H](O)[C@H]3[C@H](O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 ZINC000263620366 JB Annotated Anodyne in-vitro CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@H]2[C@H]1C[C@@H]1[C@H](O)c3c(Cl)ccc(O)c3[C@H](O)[C@H]1[C@H]2O ZINC000263620367 JB Annotated Anodyne in-vitro CC1=C(C(=O)O)N[C@@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)OC[C@H](N)C(=O)O)SC1 ZINC000263620736 JB Annotated Anodyne O=S(=O)(O)ON=C(Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000263636132 JB Annotated Mild O=S(=O)(O)ON=C(Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000263636133 JB Annotated Mild O=S(=O)(O)ON=C(Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000263636134 JB Annotated Mild O=S(=O)(O)ON=C(Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000263636135 JB Annotated Mild O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 ZINC000263636351 JB Annotated Mild C[C@@]1(O)CC[C@H]2C(C(=O)O)=CC[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3C=CC=C(O)O3)[C@@H]21 ZINC000263637014 JB Annotated Anodyne C[C@@]1(O)CC[C@@H]2C(C(=O)O)=CC[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3C=CC=C(O)O3)[C@@H]21 ZINC000263637015 JB Annotated Anodyne C[C@@]1(O)CC[C@@H]2C(C(=O)O)=CC[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3C=CC=C(O)O3)[C@@H]21 ZINC000263637016 JB Annotated Anodyne C[C@@]1(O)CC[C@H]2C(C(=O)O)=CC[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3C=CC=C(O)O3)[C@@H]21 ZINC000263637017 JB Annotated Anodyne COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026502594 JB Annotated Anodyne NC(=O)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O ZINC000026506907 JB Annotated Anodyne COc1ccc2cc1Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C2 ZINC000026566365 JB Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)NCCCC(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12 ZINC000026570918 JB Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc(=O)c(O)nn3C)CS(=O)(=O)[C@H]12 ZINC000026574109 JB Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc(=O)c(O)nn3C)CS(=O)(=O)[C@@H]12 ZINC000026574111 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(OC(=O)CCC(C)=O)=C(C)C4(OCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000026666164 JB Annotated Mild CCOC(=O)OC1=C(C)C2(OCCO2)C(=O)C2=C1N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000026667191 JB Annotated Mild O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](OP(=O)(O)O)(C(=O)O)C(F)(F)F)C1 ZINC000026716076 JB 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)cc1NS(C)(=O)=O ZINC000026739199 JB Annotated Mild CCCn1c(=O)n([C@@H]2CC[C@@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[nH]c(=O)c21 ZINC000027106620 JB Annotated Anodyne CCCn1c(=O)n([C@H]2CC[C@@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[nH]c(=O)c21 ZINC000027106622 JB Annotated Anodyne CCCn1c(=O)n([C@@H]2CC[C@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[nH]c(=O)c21 ZINC000027106625 JB Annotated Anodyne CCCn1c(=O)n([C@H]2CC[C@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[nH]c(=O)c21 ZINC000027106626 JB Annotated Anodyne C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)OCC)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027107757 JB Annotated Mild C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCC)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027107760 JB Annotated Mild CO/N=C1/CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1 ZINC000027439942 JB Annotated Mild CO/N=C1\CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C[C@@H]1CN ZINC000027518329 JB Annotated Mild CO/N=C1\CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C[C@H]1CN ZINC000027518330 JB Annotated Mild O=C1c2ccncc2-c2nn(CCNCCO)c3ccc(NCCN(CCO)CCO)c1c23 ZINC000027627100 JB Annotated Clean COC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@@]23[C@@H]14 ZINC000027657726 JB Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000027726735 JB Annotated Mild Nc1nc(N)nc(NCCCNCCCCCCCNCCCNc2nc(N)nc(N)n2)n1 ZINC000027882111 JB Annotated Anodyne CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028091336 JB Annotated Anodyne CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(OCCON=C(N)N)ccc2[nH]1)C(=O)O ZINC000028354522 JB Annotated Mild CCCCS(=O)(=O)N[C@H](CNC(=O)c1cc2cc(OCCON=C(N)N)ccc2[nH]1)C(=O)O ZINC000028354529 JB Annotated Mild COC(=O)c1c(OC)cc2c(O)c3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000028541530 JB Annotated Mild [N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)CN2CC[C@@H](NC(=O)[C@@H]3CCCN3)C2=O)c(O)c1 ZINC000028567716 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@H](O)COc1ccccc1 ZINC000028650822 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@@H](O)COc1ccccc1 ZINC000028650826 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@H](O)COc1ccccc1 ZINC000028650830 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@@H](O)COc1ccccc1 ZINC000028650834 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650838 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650842 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650846 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650850 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650869 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650873 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650877 JB Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650882 JB Annotated Mild CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@H](O)CN ZINC000028653072 JB Annotated Anodyne CNc1nc(C(N)=O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12 ZINC000028656397 JB Annotated Anodyne COC(=O)C(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706187 JB Annotated Anodyne COC(=O)C(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706190 JB Annotated Anodyne NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)O ZINC000028706225 JB Annotated Anodyne NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NCC(=O)O ZINC000028706227 JB Annotated Anodyne CO/N=C(\CNS(C)(=O)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000028709362 JB Annotated Mild CCS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000028709374 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(C)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712631 JB Annotated Anodyne C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(C)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712632 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(C)S4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712633 JB Annotated Anodyne C[C@H]1C(S[C@@H]2CN[C@H](CN3CCN(C)S3(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000028712634 JB Annotated Anodyne CCN1CCN(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)S1(=O)=O ZINC000028712635 JB Annotated Anodyne C[C@@H]1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)[C@H]4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)S(=O)(=O)N1 ZINC000028712638 JB Annotated Anodyne C[C@H]1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)[C@H]4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)S(=O)(=O)N1 ZINC000028712639 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CC(C)(C)NS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712640 JB Annotated Anodyne C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CC(C)(C)NS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712641 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CC(C)(C)NS4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712642 JB Annotated Anodyne C[C@H]1C(S[C@@H]2CN[C@H](CN3CC(C)(C)NS3(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000028712643 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCNS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712656 JB Annotated Anodyne C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCNS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712657 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCNS4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712658 JB Annotated Anodyne C[C@H]1C(S[C@@H]2CN[C@H](CN3CCCNS3(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000028712659 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCN(C)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712660 JB Annotated Anodyne C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCN(C)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712661 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCN(C)S4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712662 JB Annotated Anodyne C[C@H]1C(S[C@@H]2CN[C@H](CN3CCCN(C)S3(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000028712663 JB Annotated Anodyne C[C@@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@H](C)C[C@H]3O)CC2)C(=S)N1 ZINC000028713929 JB Annotated Anodyne C[C@H]1C[C@@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@H](C)C[C@@H]3O)CC2)C(=S)N1 ZINC000028713930 JB Annotated Anodyne C[C@@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@H](C)C[C@@H]3O)CC2)C(=S)N1 ZINC000028713931 JB Annotated Anodyne C[C@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@H](C)C[C@@H]3O)CC2)C(=S)N1 ZINC000028713932 JB Annotated Anodyne O=C1c2c(O)ccc(O)c2-c2nn(CCNCCO)c3ccc(NCCN(CCO)CCO)c1c23 ZINC000028757654 JB Annotated Clean C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028759792 JB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028759794 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028759796 JB Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)(C(=O)O)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028759798 JB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761480 JB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761482 JB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761484 JB Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761486 JB Annotated Anodyne C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@H]3C[C@H]21 ZINC000028765962 JB Annotated Mild C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2[C@@H]1C[C@@H]1[C@H]([N+](C)(C)C)C(O)=C(C(N)=O)C(=O)[C@@]1(O)[C@H]2O ZINC000028765964 JB Annotated Mild C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@H]21 ZINC000028765965 JB Annotated Mild C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2[C@@H]1C[C@H]1[C@H]([N+](C)(C)C)C(O)=C(C(N)=O)C(=O)[C@@]1(O)[C@H]2O ZINC000028765968 JB Annotated Mild CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(C)=O ZINC000028816968 JB Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O ZINC000028816973 JB Annotated Reactive CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(C)=O)cs1 ZINC000028816984 JB Annotated Reactive CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)CCl ZINC000028816988 JB Annotated Reactive O=C1C[C@H]2SS[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)C[C@@H](S1)[C@H](O)[C@H]3N2C4=O ZINC000028970033 JB Annotated Reactive COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](Cn3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1 ZINC000028973374 JB Annotated Anodyne COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](Cn2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000028973378 JB Annotated Anodyne COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](Cn3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(O)c1 ZINC000028973384 JB Annotated Anodyne COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](Cn2ccc(=O)n(C)c2=O)O[C@@H]1CO ZINC000028973402 JB Annotated Anodyne COC(=O)N1c2c(ccc(OC)c2O)[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042209 JB Annotated Anodyne COC(=O)N1c2c(O)cccc2[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042213 JB Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042215 JB Annotated Anodyne CCCC[C@H]1CN(CCO)[C@@H]1C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O ZINC000029050591 JB Annotated Reactive CC[C@H](C)[C@H](NC(=O)C(=O)OC[C@H]1O[C@@H](Cn2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])C(=O)O ZINC000029123077 JB Annotated Clean Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O)O2)c(=O)[nH]c1=O ZINC000029123079 JB Annotated Clean Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N3CCC[C@H]3C(=O)O)O2)c(=O)[nH]c1=O ZINC000029123696 JB Annotated Clean Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@H](C(=O)O)C(C)C)O2)c(=O)[nH]c1=O ZINC000029123754 JB Annotated Clean C1CNCCNCCCN(CCCCN2CCCNCCNCCCNCC2)CCNC1 ZINC000029131280 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CC(=O)O)n4C)C3)[C@H](C)[C@H]12 ZINC000029209949 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](CC(=O)O)c4)C3)[C@H](C)[C@H]12 ZINC000029210182 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CCO)C3)[C@H](C)[C@H]12 ZINC000029210794 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c(CO)c[n+](C)n4C)C3)[C@H](C)[C@H]12 ZINC000029212818 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](C)c(C(N)=O)n4C)C3)[C@H](C)[C@H]12 ZINC000029212838 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](CCO)cn4C)C3)[C@H](C)[C@H]12 ZINC000029215336 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CCN(C)C)C3)[C@H](C)[C@H]12 ZINC000029217777 JB Annotated Anodyne CNC(=O)Cn1nnnc1SC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000029218871 JB Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)CCO)C(=O)N1 ZINC000029320025 JB Annotated Anodyne C=CCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O ZINC000029322137 JB Annotated Mild C[C@@H]1CCC[C@@H](N(C)C[C@@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000029327255 JB Annotated Anodyne C[C@H]1CCC[C@@H](N(C)C[C@@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000029327260 JB Annotated Anodyne C[C@@H]1CCC[C@H](N(C)C[C@@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000029327265 JB Annotated Anodyne C[C@H]1CCC[C@H](N(C)C[C@@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000029327268 JB Annotated Anodyne CC(=O)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 ZINC000029335098 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(=O)N4CCCC4)C3)[C@H](C)[C@H]12 ZINC000029345975 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000029392747 JB Annotated Anodyne C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2cnc(N(C)C)nc2)[C@H](O)[C@@H]1O ZINC000029484719 JB Annotated Anodyne CC[C@@H]1CCN(CCO)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000299804758 JB Annotated Reactive CC[C@@H]1CCN(CCO)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000299804759 JB Annotated Reactive CC[C@@H]1CCN(CCO)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000299804760 JB Annotated Reactive CC[C@@H]1CCN(CCO)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000299804761 JB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCSCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000299805771 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCSCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299805772 JB Annotated Mild CCSC[C@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000299805783 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCSCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299812379 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCSCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299812380 JB Annotated Mild CC(=O)OC[C@@H]1O[C@H](CC=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@H]1OC(C)=O ZINC000299813892 JB Annotated Mild CC(=O)OC[C@@H]1O[C@H](CC=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)C=C[C@H]1OC(C)=O ZINC000299813893 JB Annotated Mild CC(=O)OC[C@@H]1O[C@H](CC=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(C)=O ZINC000299813894 JB Annotated Mild CC(=O)OC[C@@H]1O[C@H](CC=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O ZINC000299813895 JB Annotated Mild O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000299814563 JB Annotated Mild O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000299814564 JB Annotated Mild O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000299814565 JB Annotated Mild O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299814566 JB Annotated Mild C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]3(C)C[C@H]12 ZINC000299815500 JB Annotated Mild COc1nc(N)c(/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)c(=O)n1C ZINC000299815503 JB Annotated Mild COc1cc(O)c2c(c1)C(=O)c1cc(C)c(C(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc1C2=O ZINC000299825371 JB Annotated Clean Cn1c(O)c(C(c2cccc(Br)c2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000299826496 JB Annotated Anodyne CCOC(=O)N1CCN(Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@H]2[C@H]3O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000299835591 JB Annotated Clean CO[C@H]1CC(=O)[C@@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]1O ZINC000299836075 JB Annotated Reactive Cc1ccc2c(S(=O)(=O)N3CCNCC3)cc(S(=O)(=O)N3CCNCC3)c(O)c2n1 ZINC000299836959 JB Annotated Anodyne C[C@@H](CN(CCN(C[C@H](C)OCCO)C[C@@H](C)OCCO)C[C@H](C)OCCO)OCCO ZINC000299848969 JB Annotated Anodyne C[C@@H](CN(CCN(C[C@@H](C)OCCO)C[C@@H](C)OCCO)C[C@H](C)OCCO)OCCO ZINC000299848970 JB Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)OC(C)=O ZINC000299849771 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCCCCC(F)(F)F)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299851368 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCCCCCOC(=O)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299852019 JB Annotated Anodyne CCOP(=O)(OCC)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](F)(C(=O)OC)[C@H](F)[C@H](N)[C@H]1NC(C)=O ZINC000299852069 JB Annotated Anodyne COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OCC(C)(C)C)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299852788 JB Annotated Anodyne C[C@H](CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O ZINC000299853505 JB Annotated Anodyne C[C@@H](CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O ZINC000299853506 JB Annotated Anodyne CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@@H]3O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=NC1=O ZINC000299853762 JB Annotated Anodyne CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@H]3O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=NC1=O ZINC000299853763 JB Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](O)C[C@H]2O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O ZINC000299857102 JB Annotated Anodyne CCN1[C@H]2O[C@H]3CC[C@]2(COC)[C@H]2[C@H](OC)[C@]4(O)[C@H]1[C@@]32[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O ZINC000299865549 JB Annotated Anodyne C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299872822 JB Annotated Anodyne C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000299872823 JB Annotated Anodyne C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000299872824 JB Annotated Anodyne O=S(=O)(O)O/N=C(/Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000030160177 JB Annotated Mild in-vitro CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O ZINC000031458689 JB Annotated Anodyne in-vivo CC(=O)O[C@H]1[C@]2(O)C[C@]34SS[C@](CO)(C(=O)N3[C@@H]2C[C@@]12O[C@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000031490411 JB Annotated Reactive CCOC(=O)C1=C(C)N(NC(=O)OC)C2(N)N(NC(=O)OC)C(C)=C(C(=O)OCC)C12C#N ZINC000031830097 JB Annotated Mild COc1nc(N)c(/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c(=O)n1C ZINC000031852827 JB Annotated Mild CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000031896636 JB Annotated Anodyne CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000031896641 JB Annotated Anodyne CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cn(CCCCOC(C)=O)nn2)c1=O ZINC000031896645 JB Annotated Anodyne CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000031896649 JB Annotated Anodyne CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000031896652 JB Annotated Anodyne CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000031896656 JB Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O ZINC000033779228 JB Annotated Anodyne N[C@@H](CCOc1ccc([C@@H](N)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000033824402 JB Annotated Anodyne in-vitro C/C=C(\C)C(=O)Nc1ccn([C@@H]2C[C@H](O)[C@H](O[C@H]3O[C@@H](C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)[C@H](C)O2)c(=O)n1 ZINC000033955900 JB Annotated Anodyne in-vitro C/C=C(\C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@H](O[C@H]3O[C@@H](C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)[C@H](C)O2)c(=O)n1 ZINC000033955901 JB Annotated Anodyne in-vitro C/C=C(\C)C(=O)Nc1ccn([C@@H]2C[C@@H](O)[C@H](O[C@H]3O[C@@H](C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)[C@H](C)O2)c(=O)n1 ZINC000033955902 JB Annotated Anodyne in-vitro C/C=C(\C)C(=O)Nc1ccn([C@H]2C[C@@H](O)[C@H](O[C@H]3O[C@@H](C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)[C@H](C)O2)c(=O)n1 ZINC000033955903 JB Annotated Anodyne in-vitro Cc1cc2c(cc1C)N(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc(O)[nH]c(=O)c1N2 ZINC000033979241 JB Annotated Anodyne in-vitro metabolite C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C=C2)C[C@H](O)[C@@H]1O ZINC000034473768 JB Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](OC(C)=O)[C@H]4O[C@@]34C)[C@@](O)(CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000034480756 JB Annotated Mild in-vitro biogenic O=C1C[C@@H](S)[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)C[C@@H](S)[C@H](O)[C@@H]5N4C1=O)C(=O)N23 ZINC000034587666 JB Annotated Reactive in-vitro CC1(C(=O)O)OCC(OC(=O)N2CCN(C(=O)OC3COC(C)(C(=O)O)OC3)CC2)CO1 ZINC000034828700 JB Annotated Anodyne in-vitro COc1cccc(OC)c1C(=O)N[C@H](C(=O)OC[C@H](N)C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 ZINC000034941747 JB Annotated Anodyne in-vitro C/C=C(\C)C(=O)Nc1ccn([C@H]2C[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)c(=O)n1 ZINC000003652962 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](C)c4CO)C3)[C@H](C)[C@H]12 ZINC000003811656 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc(CO)n(C)[n+]4C)C3)[C@H](C)[C@H]12 ZINC000003811657 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)c(CO)[n+]4C)C3)[C@H](C)[C@H]12 ZINC000003811658 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(CCO)[n+](C)c4)C3)[C@H](C)[C@H]12 ZINC000003811660 JB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4ccn(CCO)[n+]4C)C3)[C@H](C)[C@H]12 ZINC000003811661 JB Annotated Anodyne Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2 ZINC000003869909 JB Annotated Anodyne in-vitro metabolite CCCC(=O)NC1=N[C@@H]2[C@H](N=CN2[C@H]2O[C@H]3O[P@](=O)(O)O[C@@H]3[C@H]2OC(=O)CCC)C(=O)N1 ZINC000003872279 JB Annotated Anodyne CCCC(=O)NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@H]3O[P@](=O)(O)O[C@@H]3[C@H]2OC(=O)CCC)C(=O)N1 ZINC000003872280 JB Annotated Anodyne CCCC(=O)NC1=N[C@@H]2[C@@H](N=CN2[C@H]2O[C@H]3O[P@](=O)(O)O[C@@H]3[C@H]2OC(=O)CCC)C(=O)N1 ZINC000003872281 JB Annotated Anodyne CCCC(=O)NC1=N[C@H]2[C@@H](N=CN2[C@H]2O[C@H]3O[P@](=O)(O)O[C@@H]3[C@H]2OC(=O)CCC)C(=O)N1 ZINC000003872282 JB Annotated Anodyne CC(=O)O[C@@H]1[C@@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]31O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000003915739 JB Annotated Reactive CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O ZINC000003952180 JB Annotated Anodyne in-vivo CCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@@]23[C@@H]14 ZINC000003979094 JB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H]4CC[N+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000003982723 JB Annotated Mild C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000003995728 JB Annotated Anodyne CC(C)(C)OC(=O)[C@@H]1C[C@H](CC(=O)O)[C@H]2CC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N12 ZINC000035271066 JB Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)O[C@@]23c2cc4c(c(O)c2C(=O)N[C@@H]13)OCO4 ZINC000035271843 JB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@H]2c3cc4c(c(O)c3C(=O)N[C@H]2[C@@H]1OC(C)=O)OCO4 ZINC000035272958 JB Annotated Anodyne O=C(Oc1c(O)cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)cc1O)c1cc(O)c(O)c(O)c1 ZINC000035974876 JB Annotated Clean O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2O)C=C1 ZINC000035998901 JB Annotated Mild CO[C@H]1[C@H](S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@]21CCN3C ZINC000036221444 JB Annotated Anodyne CO[C@@H]1[C@H](S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C ZINC000036221446 JB Annotated Anodyne COCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@@]13C[C@@H](CO)N(C(=O)CCC(=O)OC)C3=N2 ZINC000036381839 JB Annotated Anodyne O=C(ON1C(=O)CCC1=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377795125 JB Annotated Mild CN(C)[N+](=O)NOc1cc(ON[N+](=O)N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377813069 JB Annotated Bother O=[N+]([O-])c1cc([N+](=O)[O-])c(ON[N+](=O)N2CCC[C@H]2CO)cc1ON[N+](=O)N1CCC[C@H]1CO ZINC000377813125 JB Annotated Bother CCOC(=O)N1CCN([N+](=O)NOc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377829996 JB Annotated Bother C[S@@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836269 JB Annotated Mild C[S@@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836270 JB Annotated Mild C[S@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836271 JB Annotated Mild C[S@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836272 JB Annotated Mild CC(=O)O[C@H]1C2=C(C(=[N+]=[N-])C3=C2C(=O)C2=CC=CC(=O)[C@H]2C3=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O ZINC000378655034 JB Annotated Mild CC(=O)O[C@H]1C2=C(C(=[N+]=[N-])C3=C2C(=O)C2=CC=CC(=O)[C@@H]2C3=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O ZINC000378655035 JB Annotated Mild CC[C@@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 ZINC000038139687 JB Annotated Mild COCCN1C(=O)C2=C(C1=O)[C@H]1N(C)c3ccccc3[C@@]13C[C@@H](CO)N(C(=O)CCC(=O)OC)C3=N2 ZINC000038142306 JB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@H](CO)CC[C@H]12 ZINC000038143680 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSSCCO)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000038150246 JB Annotated Reactive CC(C)[C@H](N[C@@H](O)OCC1CCCCC1)[C@@H](O)N[C@@H](C)[C@@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000038190859 JB Annotated Anodyne CC(C)[C@H](N[C@@H](O)OCC1CCCCC1)[C@@H](O)N[C@@H](C)[C@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000038190860 JB Annotated Anodyne CC(C)[C@H](N[C@@H](O)OCC1CCCCC1)[C@H](O)N[C@@H](C)[C@@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000038190861 JB Annotated Anodyne CC(C)[C@H](N[C@@H](O)OCC1CCCCC1)[C@H](O)N[C@@H](C)[C@H](O)N[C@@H](CC(O)O)[C@H](C)O ZINC000038190862 JB Annotated Anodyne O=C1C=CC(O)(CCO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 ZINC000038659095 JB Annotated Mild CC(C)(O)[C@H]1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000038993641 JB Annotated Clean O=C1C=C2CC[C@H](O[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]2O1 ZINC000039014466 JB Annotated Clean O=C(O[C@H](C(=O)O)[C@@H]1OC(=O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000039071421 JB Annotated Clean in-man biogenic O=C(O[C@@H]1C[C@@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000039183880 JB Annotated Clean O=C1C[C@@H](n2nnn(CCn3nnn([C@H]4CC(=O)[C@@H]5OC[C@H]4O5)c3=S)c2=S)[C@@H]2CO[C@H]1O2 ZINC000039211899 JB Annotated Anodyne O=C1C[C@H](n2nnn(CCn3nnn([C@H]4CC(=O)[C@@H]5OC[C@H]4O5)c3=S)c2=S)[C@@H]2CO[C@H]1O2 ZINC000039211900 JB Annotated Anodyne COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000004097281 JB Annotated Mild in-vitro CS[C@]12C[C@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C(=O)[C@@]1(SC)C[C@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C2=O ZINC000004098782 JB Annotated Mild in-vitro CC(=O)O[C@@H]1[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]13O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000004098805 JB Annotated Anodyne in-vitro C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000004102222 JB Annotated Mild in-vitro C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@@H]3C[C@H]21 ZINC000004102223 JB Annotated Mild in-vitro CO[C@H]1C(=O)N2C(C(=O)N3CCN(CC(=O)O)CC3)=C(C)[C@]3(CC34CCCC4)S(=O)(=O)[C@H]12 ZINC000004392025 JB Annotated Anodyne N[C@@H](C(=O)O)[C@H](O)[C@@]1(C(=O)O)CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)O)N1 ZINC000004394272 JB Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)CO[C@@H](NC(=S)NNC(=O)Cn2cnc3ccccc32)[C@@H]1OC(C)=O ZINC000040380780 JB Annotated Reactive Cn1c(=O)c2c(nc(Cl)n2CCO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)n(C)c1=O ZINC000040460471 JB Annotated Anodyne C[C@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@@H](C)C[C@H]3O)CC2)C(=S)N1 ZINC000040602012 JB Annotated Anodyne CCN1CCN(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@@H]([C@@H](C)O)[C@@H]4[C@H]3C)CN2)S1(=O)=O ZINC000040602147 JB Annotated Anodyne C[C@@H]1CCC[C@H](N(C)C[C@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1 ZINC000040723991 JB Annotated Anodyne C[C@H]1CCC[C@H](N(C)C[C@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1 ZINC000040723994 JB Annotated Anodyne C[C@@H]1CCC[C@@H](N(C)C[C@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1 ZINC000040723997 JB Annotated Anodyne C[C@H]1CCC[C@@H](N(C)C[C@H]2O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1 ZINC000040724000 JB Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCNC(=N)N)n(CCn3cncn3)c2n1 ZINC000040835234 JB Annotated Anodyne COc1cccc(CNC(=O)c2nc(C(C)(C)NC(=O)C(=O)N(C)C)n(C)c(=O)c2O)c1OC ZINC000040873414 JB Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000040881176 JB Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000040881180 JB Annotated Anodyne in-vitro biogenic COC[C@H](NC(=O)c1cc(OC)no1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000040938663 JB Annotated Anodyne O=C(O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000040943722 JB Annotated Clean Cc1nc(NS(=O)(=O)c2ccccc2Cl)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040977172 JB Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3O)O[C@H](C)[C@@H]1C ZINC000042802781 JB Annotated Mild CC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@@H]([C@@H](O)[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@@H](OC(C)=O)[C@]12C[C@@]3(C)O ZINC000042851250 JB Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@](C)(C=C[C@@H](O)[C@@]2(C)O)[C@H](O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@]21O ZINC000042852078 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN4CCN(C)CC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043006937 JB Annotated Mild CN1CCN(S(=O)(=O)N(C)C)C[C@@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000043012426 JB Annotated Anodyne COCCCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043021844 JB Annotated Anodyne CN1CCN(S(C)(=O)=O)C[C@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000043061662 JB Annotated Anodyne COC(=O)[C@H](CO[P@@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)NC(=O)[C@@H](N)C(C)C ZINC000043104667 JB Annotated Anodyne COC(=O)[C@H](CO[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)NC(=O)[C@@H](N)C(C)C ZINC000043104670 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCSCC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043422850 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCSCCO)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043427386 JB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCSCCCO)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043620374 JB Annotated Mild C=C1C[C@H](OC(=O)[C@](C)(O)CO)[C@H]2[C@H](CN3CCC[C@H]3C(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 ZINC000044388206 JB Annotated Mild C=C1C[C@H](OC(=O)[C@@](C)(O)CO)[C@H]2[C@H](CN3CCC[C@H]3C(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 ZINC000044388209 JB Annotated Mild O=S(=O)(O)O/N=C(\Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004641392 JB Annotated Mild in-vitro C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O ZINC000004654737 JB Annotated Mild in-vitro O=C1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045287970 JB Annotated Anodyne O=C1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045287972 JB Annotated Anodyne NCCNCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000045300312 JB Annotated Clean O=C1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045301691 JB Annotated Anodyne O=C1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045301693 JB Annotated Anodyne COC(=O)[C@H](CCSC)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000473234843 JB Annotated Mild COC(=O)[C@H](CCSC)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000473234845 JB Annotated Mild COC(=O)[C@H](CCSC)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000473234847 JB Annotated Mild O=C(/C=C/c1ccc(F)cc1)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NC1CCCCC1 ZINC000049036305 JB Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN(CCO)CCO ZINC000049766891 JB Annotated Anodyne CC(C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/[C@@H](O)[C@@H](C)O)C(=O)N1C ZINC000049807741 JB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N(C)CCc4ccccn4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000049863789 JB Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3O)O[C@H](C)[C@@H]1C ZINC000049881740 JB Annotated Mild CC(=O)O[C@@H]1[C@@]2(C[C@H]3N4C(=O)[C@]5(CO)SS[C@@]4(C[C@]13O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000005492967 JB Annotated Reactive CC(=O)O[C@@H]1[C@@]2(C[C@H]3N4C(=O)[C@]5(CO)SS[C@@]4(C[C@]13O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000005492968 JB Annotated Reactive CC(=O)O[C@@H]1[C@]2(C[C@H]3N4C(=O)[C@]5(CO)SS[C@@]4(C[C@]13O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O ZINC000005492969 JB Annotated Reactive CC(=O)O[C@@H]1[C@]2(C[C@H]3N4C(=O)[C@]5(CO)SS[C@@]4(C[C@]13O)C(=O)N5C)O[C@@H](C)C(C)(C)C2=O ZINC000005492970 JB Annotated Reactive C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[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 ZINC000523041651 JB Annotated Reactive C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[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 ZINC000523041652 JB Annotated Reactive C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[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 ZINC000523041653 JB Annotated Reactive C=C1C[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]12 ZINC000523041659 JB Annotated Mild C=C1C[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12 ZINC000523041660 JB Annotated Mild C=C1C[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C[C@@H]12 ZINC000523041661 JB Annotated Mild CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)O ZINC000052650198 JB Annotated Anodyne in-man CC[C@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)O ZINC000052650201 JB Annotated Anodyne in-man O=C(O[C@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000525915266 JB Annotated Clean O=C(O[C@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000525915267 JB Annotated Clean COc1cccc(OC)c1C(=O)N[C@@H](C(=O)OC[C@@H](N)C(=O)O)[C@@H]1N[C@H](C(=O)O)C(C)(C)S1 ZINC000053683736 JB Annotated Anodyne in-vivo COC(=O)CCC(=O)CC(=O)C1=NS(=O)(=O)c2nc(S(N)(=O)=O)c(Cl)cc2N1 ZINC000005723609 JB Annotated Anodyne O=C1O[C@H]2[C@@H](O)CO[C@]2(O)[C@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000005767602 JB Annotated Clean O=C1O[C@H]2[C@@H](O)CO[C@]2(O)[C@@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000005767604 JB Annotated Clean O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)[C@@]1(O)Cc1cc(O)c(O)c(Br)c1Br ZINC000005767608 JB Annotated Clean CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000005851470 JB Annotated Anodyne CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000005851475 JB Annotated Anodyne CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cn(CCCCOC(C)=O)nn2)c1=O ZINC000005851481 JB Annotated Anodyne CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000005851489 JB Annotated Anodyne CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000005851525 JB Annotated Anodyne CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000005851530 JB Annotated Anodyne COc1nc(N)c(/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c(=O)n1C ZINC000005853471 JB Annotated Mild CCC(=O)c1c(NO[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000005889853 JB Annotated Anodyne CCC(=O)c1c(NO[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000005889858 JB Annotated Anodyne C[S@@](=O)CCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874499 JB Annotated Mild in-vitro C[S@@](=O)CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874501 JB Annotated Mild in-vitro C[S@](=O)CCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874502 JB Annotated Mild in-vitro C[S@](=O)CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874504 JB Annotated Mild in-vitro N[C@H](CCOc1ccc([C@@H](N)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000056874540 JB Annotated Anodyne in-vitro C[S@@](=O)CCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584879804 JB Annotated Mild C[S@](=O)CCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584879805 JB Annotated Mild O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OP(=O)(O)O ZINC000584905569 JB Annotated Anodyne C[C@@]12C[C@@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]34C[C@@H]1[C@@]4(COC(=O)c1ccccc1)C(=O)O2 ZINC000058506367 JB Annotated Anodyne CCN1CCN(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@H]3C)CN2)S1(=O)=O ZINC000058509920 JB Annotated Anodyne C[C@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@@H](C)C[C@@H]3O)CC2)C(=S)N1 ZINC000058517419 JB Annotated Anodyne C[C@@H]1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)[C@H]4C(=O)[C@@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)S(=O)(=O)N1 ZINC000058517486 JB Annotated Anodyne CCSC[C@@H](O)COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000058525451 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCSCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000058525463 JB Annotated Mild CCOCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000058533506 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSSCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000058533523 JB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N(C)CCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058563751 JB Annotated Anodyne NCc1cc2oc1CNC(=O)c1cc(CN)c(o1)CNC(=O)c1cc(CN)c(o1)CNC2=O ZINC000058581833 JB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCSCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058592294 JB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCSCCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000058592883 JB Annotated Mild O=C(N[C@@H](COC(=O)[C@@H](CO)NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O ZINC000058655665 JB Annotated Clean CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(cccc4n2)CC3)[C@@]1(O)C(C)=O ZINC000587211346 JB Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(cccc4n2)CC3)[C@@]1(O)C(C)=O ZINC000587211351 JB Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)c2cc3c4c(cccc4n2)CC3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587211711 JB Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)c2cc3c4c(cccc4n2)CC3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587211712 JB Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)c1cc2c3c(cccc3n1)CC2 ZINC000587213140 JB Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)c1cc2c3c(cccc3n1)CC2 ZINC000587213142 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587222791 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587222794 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587222796 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587222798 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)O ZINC000587223016 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)O ZINC000587223020 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)O ZINC000587223021 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)O ZINC000587223023 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(I)cnc2[nH]1)C(=O)O ZINC000587223639 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(I)cnc2[nH]1)C(=O)O ZINC000587223640 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(I)cnc2[nH]1)C(=O)O ZINC000587223642 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(I)cnc2[nH]1)C(=O)O ZINC000587223643 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587224022 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587224027 JB Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587224029 JB Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587224031 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587234887 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235148 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Br)c(C)c(C)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235240 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(SC(F)(F)F)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235250 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235382 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235397 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(Br)c(C)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235411 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235509 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Br)cc(Cl)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235779 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Br)cc(C)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235810 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Br)c(F)c(F)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236022 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C)c(Br)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236038 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C)cc(Br)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236087 JB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c4cccnc4c4ncccc4c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236103 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C(=O)O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273427 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(S)nc(S)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273447 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273468 JB Annotated Bother COC(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587273505 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(N)=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273620 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274205 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCO4)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274219 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274280 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cnc(Cl)[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274285 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274296 JB Annotated Bother COC(=O)c1ccnc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12 ZINC000587274311 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C(N)=O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274725 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274795 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc([C@@H](N)N=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274799 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(=N)N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274804 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(CCO)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274820 JB Annotated Bother COc1nccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587274841 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3nc(Cl)c[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274982 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)ncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275001 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275053 JB Annotated Mild Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(=O)N(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275058 JB Annotated Bother COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cn1 ZINC000587275059 JB Annotated Bother COc1cncc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587275073 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275100 JB Annotated Bother COC(=O)c1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cn1 ZINC000587275101 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275104 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275141 JB Annotated Bother COc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1 ZINC000587275143 JB Annotated Bother COC(=O)c1cccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587275144 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275172 JB Annotated Bother COC(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1 ZINC000587275208 JB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(=O)O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275216 JB Annotated Bother CCCc1c(O)ccc2c1O[C@@H]([C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)CC2=O ZINC000587468267 JB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)CC2=O ZINC000587468268 JB Annotated Anodyne CC(=O)N[C@@H]([C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587510529 JB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587510533 JB Annotated Anodyne C[C@@H](O[C@H]([C@@H](N)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@H](O)[C@H](O)CO)C(=O)O ZINC000587575914 JB Annotated Anodyne C[C@@H](O[C@H]([C@@H](N)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@H](O)[C@H](O)CO)C(=O)O ZINC000587575922 JB Annotated Anodyne C[C@@H](O[C@H]([C@@H](N)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@H](O)[C@H](O)CO)C(=O)O ZINC000587575923 JB Annotated Anodyne C[C@@H](O[C@H]([C@@H](N)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@H](O)[C@H](O)CO)C(=O)O ZINC000587575924 JB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CN1CCOCC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587591513 JB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CN1CCOCC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587591520 JB Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CN1CCOCC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587591522 JB Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CN1CCOCC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587591526 JB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O ZINC000587607271 JB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O ZINC000587607272 JB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O ZINC000587607273 JB Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O ZINC000587607274 JB Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](O)[C@@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587667810 JB Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](O)[C@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587667811 JB Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)[C@H](O)[C@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587667812 JB Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)[C@H](O)[C@@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587667813 JB Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587770600 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587770607 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587770609 JB Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587770612 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587773038 JB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587773040 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587773042 JB Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000587773046 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587847091 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587847103 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587847107 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587847111 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587848733 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587848735 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587848737 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587848739 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](N)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587849358 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](N)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587849364 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](N)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587849366 JB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](N)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587849368 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](N)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587851923 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](N)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587851924 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](N)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)N1 ZINC000587851925 JB Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](N)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)N1 ZINC000587851926 JB Annotated Anodyne O=C(OCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)c1ccccc1 ZINC000059206337 JB Annotated Mild in-vitro O=C(OCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)c1ccccc1 ZINC000059206339 JB Annotated Mild in-vitro O=C(OCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO)c1ccccc1 ZINC000059206342 JB Annotated Mild in-vitro O=C(OCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO)c1ccccc1 ZINC000059206344 JB Annotated Mild in-vitro CC(C)OC(=O)[C@H](C)NC(=O)[C@@H](N)CO[P@@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000059241040 JB Annotated Anodyne in-vivo CC(C)OC(=O)[C@H](C)NC(=O)[C@@H](N)CO[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000059241043 JB Annotated Anodyne in-vivo C=C[C@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCCC ZINC000059585819 JB Annotated Mild in-vitro biogenic CCOC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)C[C@@]24O ZINC000059585964 JB Annotated Mild in-vitro biogenic COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3CC1=C(C)C(=O)C(O)=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000059589354 JB Annotated Mild in-vitro biogenic O=C1c2c(cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)OC[C@H]1c1ccc(O)cc1O ZINC000059729218 JB Annotated Anodyne O=C1c2c(cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)OC[C@@H]1c1ccc(O)cc1O ZINC000059729219 JB Annotated Anodyne O=C1c2c(cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2O)OC[C@@H]1c1ccc(O)cc1O ZINC000059729223 JB Annotated Anodyne O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059761669 JB Annotated Anodyne O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059761670 JB Annotated Anodyne O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000059776954 JB Annotated Anodyne O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c21 ZINC000059776960 JB Annotated Anodyne O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c21 ZINC000059776965 JB Annotated Anodyne OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccncc3)C[C@@H](CO)O2)CC1 ZINC000061895373 JB Annotated Anodyne OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccnc3)C[C@@H](CO)O2)CC1 ZINC000061907376 JB Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NC4CC4)[C@@]3(O)C2)cc1 ZINC000061921541 JB Annotated Anodyne NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccc(OCC(=O)Nc4nccs4)cc3)[C@@H](O)[C@H]2O)n1 ZINC000061935926 JB Annotated Anodyne NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccc(OCC(=O)Nc4ccccn4)cc3)[C@@H](O)[C@H]2O)n1 ZINC000061935929 JB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000061945523 JB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000061945526 JB Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc2cnnn2CCCC1=O ZINC000061945528 JB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000061945532 JB Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000061945681 JB Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc2cnnn2CCCC1=O ZINC000061945904 JB Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000061946052 JB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000061946467 JB Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947255 JB Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 ZINC000061947264 JB Annotated Anodyne O=C1CC[C@H](C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)NN1 ZINC000618012326 JB Annotated Anodyne O=C1CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)NN1 ZINC000618012334 JB Annotated Anodyne O=C1N[C@H](CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)N[C@@H]2SC[C@@H](c3ccc(F)cc3)[C@H]12 ZINC000618014162 JB Annotated Anodyne O=C1N[C@H](CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)N[C@@H]2SC[C@H](c3ccc(F)cc3)[C@H]12 ZINC000618014164 JB Annotated Anodyne O=C1N[C@H](CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)N[C@@H]2SC[C@@H](c3ccc(F)cc3)[C@@H]12 ZINC000618014166 JB Annotated Anodyne O=C1N[C@H](CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)N[C@@H]2SC[C@H](c3ccc(F)cc3)[C@@H]12 ZINC000618014167 JB Annotated Anodyne CCN(C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@@H](OC)C[C@@H]2N1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000618015322 JB Annotated Anodyne CCN(C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@H](OC)C[C@@H]2N1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000618015323 JB Annotated Anodyne CCN(C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@H](OC)C[C@H]2N1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000618015324 JB Annotated Anodyne CCN(C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@@H](OC)C[C@H]2N1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000618015325 JB Annotated Anodyne CCOCCN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@@H]1N1CCN(CC(=O)OCc2ccccc2)CC1 ZINC000618016510 JB Annotated Anodyne CCOCCN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1N1CCN(CC(=O)OCc2ccccc2)CC1 ZINC000618016515 JB Annotated Anodyne CCOCCN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1N1CCN(CC(=O)OCc2ccccc2)CC1 ZINC000618016516 JB Annotated Anodyne CCOCCN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1N1CCN(CC(=O)OCc2ccccc2)CC1 ZINC000618016517 JB Annotated Anodyne CC(=O)N[C@@H](CCCCN)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](N1CCC(=O)NC1=O)CO2 ZINC000618016890 JB Annotated Anodyne CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(=N)nc1O)CO2 ZINC000618017041 JB Annotated Anodyne CN1CCN(Cc2cc(CN3CCN(C)CC3)c(O)c(=O)c(CN3CCN(C)CC3)c2)CC1 ZINC000064426896 JB Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H]2CO[C@@H]1O2 ZINC000064527728 JB Annotated Bother CC(=O)O[C@H]1c2c(c(=[N+]=[N-])c3c(=O)c4c(O)cccc4c(=O)c2=3)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O ZINC000064624562 JB Annotated Clean in-vitro CC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@]1(C)OC(C)=O ZINC000064624563 JB Annotated Clean in-vitro CC1(C)[C@H](NC(=O)/C(=N\OCc2cn(CC3CC3)nn2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653701062 JB Annotated Mild CC(=O)O[C@@H]1[C@@H](C(=O)NCCCBr)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000653761879 JB Annotated Reactive CC(=O)O[C@@H]1[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000653768346 JB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](C(=O)N[C@H](CO)c2ccccc2)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000653768364 JB Annotated Anodyne CC1(C)[C@H](NC(=O)/C(=N\OCc2cccnc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653795088 JB Annotated Mild CC1(C)[C@H](NC(=O)/C(=N\OCc2ccccn2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653799651 JB Annotated Mild N=C(N)NS(=O)(=O)c1ccc(N/N=C2\SC(=Nc3ccc(S(N)(=O)=O)cc3)NC2=O)cc1 ZINC000653836200 JB Annotated Mild COCCn1ccc(=O)c(O)c1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CCC(=O)OC ZINC000653882231 JB Annotated Anodyne OC[C@@H](O)[C@@H](O)[C@H](O)CN(C[C@@H](O)[C@H](O)[C@H](O)CO)C1CCCCCCCCCCC1 ZINC000653897405 JB Annotated Anodyne CC1=C(C(=O)NNC(N)=S)C(c2ccc(N(C)C)cc2)C(C(=O)NNC(N)=S)=C(C)N1 ZINC000066075214 JB Annotated Reactive COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000068244074 JB Annotated Anodyne Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000070450891 JB Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@@](C)(O)[C@H]2[C@@H]1OO[C@H]1O[C@@](C)(CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070450927 JB Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1OO[C@H]1O[C@@](C)(CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070451044 JB Annotated Reactive in-vitro biogenic C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1cccc(O)c1O ZINC000070454544 JB Annotated Mild in-vitro biogenic COc1ccc(CCNc2nc(NC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c3nc[nH]c3n2)cc1OC ZINC000071296498 JB Annotated Anodyne COc1ccc(CCNc2nc(NC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nc3[nH]cnc23)cc1OC ZINC000071329160 JB Annotated Anodyne CC(C)OC(=O)[C@H](CO[P@@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)NC(=O)[C@H](N)C(C)C ZINC000072110122 JB Annotated Anodyne CC(C)OC(=O)[C@H](CO[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)NC(=O)[C@H](N)C(C)C ZINC000072110123 JB Annotated Anodyne CCNCCNCC(=O)O[C@@]1(C)C[C@](C)(n2cc(Br)c(=O)[nH]c2=O)O[C@]1(C)CO ZINC000072141635 JB Annotated Anodyne C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000072178091 JB Annotated Mild CS[C@@]12C[C@H]3C(=O)C=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C2=O ZINC000073022846 JB Annotated Mild CS[C@@]12C[C@@H]3[C@@H](O)CC[C@H](O)[C@H]3N1C(=O)[C@]1(SC)C[C@@H]3[C@@H](O)CC[C@H](O)[C@H]3N1C2=O ZINC000073022866 JB Annotated Anodyne CCO[C@H]1[C@@H]2S[C@@]34C[C@@H](C2=O)[C@@H]([C@H]1O)N3C(=O)[C@@]12C[C@H]3C(=O)C[C@@H](SS1)[C@H](O)[C@H]3N2C4=O ZINC000073022867 JB Annotated Reactive O=C1[C@@H]2C[C@H](O)[C@@H]3[C@H]1C[C@@]1(S2)C(=O)N2[C@H]4[C@H]5C[C@@]2(SS[C@H](CC5=O)[C@@H]4O)C(=O)N31 ZINC000073047600 JB Annotated Reactive CS[C@@]12C[C@@H]3[C@@H](O)CC[C@H](O)[C@H]3N1C(=O)[C@]1(SC)C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C2=O ZINC000073047620 JB Annotated Anodyne O=C(O[C@H]1CO[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000073220840 JB Annotated Clean CN(C)C(=O)c1ncn(-c2cc3c(=O)n(NS(C)(=O)=O)c(O)nc3cc2C(F)(F)F)n1 ZINC000073221036 JB Annotated Anodyne COC(=O)CNCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CNCC(=O)OC)cccc1C2=O ZINC000073293406 JB Annotated Clean CC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O ZINC000008035656 JB Annotated Mild CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 ZINC000008221333 JB Annotated Mild in-vitro biogenic C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)CC(=O)[C@@]3(C)C[C@H]12 ZINC000008234278 JB Annotated Mild in-vitro biogenic COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000081181154 JB Annotated Anodyne C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C=C2)C[C@H](O)[C@@H]1O ZINC000082051126 JB Annotated Anodyne CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs1 ZINC000082071021 JB Annotated Anodyne CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs1 ZINC000082071022 JB Annotated Anodyne C[C@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O ZINC000083921005 JB Annotated Mild in-vitro CC(C)=CC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)c(=O)n1 ZINC000083921032 JB Annotated Anodyne in-vitro O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000084154536 JB Annotated Anodyne in-vitro biogenic CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O ZINC000008690378 JB Annotated Bother CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(C)=O ZINC000008801839 JB Annotated Mild NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)CNC1=O ZINC000008829338 JB Annotated Bother C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O ZINC000008829342 JB Annotated Bother COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21 ZINC000085488685 JB 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@H](OC)[C@H]23)[C@@H]14 ZINC000085506345 JB Annotated Anodyne in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc4c(c(=O)c3c(O)c2O)CCc2cc(O)ccc2-4)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085507129 JB Annotated Clean in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085507382 JB Annotated Mild in-vitro biogenic CC[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H]2C=C(C(=O)OC)[C@@H](CC(=O)O)[C@H]1C=CCC2 ZINC000085507385 JB Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(O)CC[C@@H](C)[C@@]1(O)[C@H]2O ZINC000085507391 JB Annotated Mild in-vitro biogenic CC(=O)OC[C@H]1O[C@@H]([C@@H]2c3cc(CO)cc(O)c3C(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085508508 JB Annotated Anodyne in-vitro biogenic C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@]1(O)C3 ZINC000085509448 JB Annotated Mild in-vitro biogenic COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3[C@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)cc1 ZINC000085530506 JB Annotated Anodyne in-vitro biogenic COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O)[C@H]2O ZINC000085530511 JB Annotated Anodyne in-vitro biogenic O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C=C(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12 ZINC000085531120 JB Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@H](Oc2ccccc2COC(=O)[C@@]2(O)C=CCCC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000085541137 JB Annotated Anodyne in-vitro biogenic COc1ccc2cc1Oc1cccc(c1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C2 ZINC000085545484 JB Annotated Anodyne N[C@@H](CCOc1ccc(C(=O)C(=O)N[C@@H]2CN([C@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000085552220 JB Annotated Anodyne CNCC[C@H](C)CCc1ccc2nc(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)[c-]2c1 ZINC000085569249 JB 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)C[C@H](CO)CCCO)cc1 ZINC000085592237 JB Annotated Mild in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@H](O)CCCN)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1CO ZINC000085592540 JB Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@H](O)CCO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592554 JB Annotated Anodyne in-vitro biogenic NC(N)=N[C@H]1CCOC[C@@H]2O[C@H](Oc3c1cc1c(c3O)C(=O)c3ccccc3C1=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000085593140 JB Annotated Mild in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593497 JB Annotated Clean in-vitro biogenic Cc1cc(=O)c2cc3c(c(CCO)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593805 JB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c(CCCO)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593807 JB Annotated Reactive in-vitro biogenic CNCC[C@]1(C)Oc2cc3oc(C)cc(=O)c3cc2C[C@H]1OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000085593812 JB Annotated Reactive in-vitro biogenic CNCc1cc(O)c(OC)cc1/C=C/C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2CNC[C@@]1(O)O2 ZINC000085595390 JB Annotated Anodyne in-vitro biogenic COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@@H](CNC[C@H](C)O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595421 JB Annotated Anodyne in-vitro biogenic CS[C@@]12CC3=C[C@H](O)[C@@H]4O[C@@H]4[C@H]3N1C(=O)[C@]1(SC)CC3=C[C@H](O)[C@@H]4O[C@@H]4[C@H]3N1C2=O ZINC000085598506 JB Annotated Anodyne COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2 ZINC000085643207 JB Annotated Reactive in-vitro biogenic C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645572 JB Annotated Mild in-man C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645575 JB Annotated Mild in-man C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645583 JB Annotated Mild in-man C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645587 JB Annotated Mild in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645698 JB Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645702 JB Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645707 JB Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000085645709 JB Annotated Anodyne in-man O=C(O[C@H](C(=O)O)[C@H]1OC(=O)[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000085795149 JB Annotated Clean in-man O=C(O[C@H](C(=O)O)[C@H]1OC(=O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000085795152 JB Annotated Clean in-man O=C(O[C@H](C(=O)O)[C@H]1OC(=O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000085795156 JB Annotated Clean in-man O=C(O[C@H](C(=O)O)[C@H]1OC(=O)[C@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000085795159 JB Annotated Clean in-man C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085800118 JB Annotated Mild in-man C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085800120 JB Annotated Mild in-man CC(=O)c1c(O)cc(O)c([C@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)c1O ZINC000085807457 JB Annotated Clean in-man CC(=O)c1c(O)cc(O)c([C@@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)c1O ZINC000085807460 JB Annotated Clean in-man COc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000085865400 JB Annotated Anodyne in-man COc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000085865403 JB Annotated Anodyne in-man COc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2O)ccc1O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085865406 JB Annotated Anodyne in-man CC(C)(O)[C@H]1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)CC1 ZINC000085879138 JB Annotated Clean in-man CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)CC1 ZINC000085879142 JB Annotated Clean in-man CC(C)(O)[C@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)CC1 ZINC000085879149 JB Annotated Clean in-man CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)CC1 ZINC000085879155 JB Annotated Clean in-man C[C@@]1(CNC(=O)[C@H](CN)NC(=O)c2ccc(C#CC#Cc3ccccc3)cc2)NC(=O)NC1=O ZINC000089469480 JB Annotated Mild C[C@]1(CNC(=O)[C@H](CN)NC(=O)c2ccc(C#CC#Cc3ccccc3)cc2)NC(=O)NC1=O ZINC000089469481 JB Annotated Mild CO[C@H]1C(=O)N2C(C(=O)N3CCN(CC(=O)O)CC3)=C(C)[C@@]3(CC34CCCC4)S(=O)(=O)[C@H]12 ZINC000009306884 JB Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)N3CCN(CC(=O)O)CC3)=C(C)[C@@]3(CC34CCCC4)S(=O)(=O)[C@@H]12 ZINC000009306885 JB Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)N3CCN(CC(=O)O)CC3)=C(C)[C@]3(CC34CCCC4)S(=O)(=O)[C@@H]12 ZINC000009306886 JB Annotated Anodyne CCN(CC)C(=O)/C(C#N)=C\c1cc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c([N+](=O)[O-])c1 ZINC000095570763 JB Annotated Reactive N#C/N=C(\NCCSCc1cnc(N=C(N)N)s1)NC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-] ZINC000095584317 JB Annotated Mild N#C/N=C(\NCCSCc1cnc(N=C(N)N)s1)NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-] ZINC000095584318 JB Annotated Mild CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N3CCCCC3)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO)c1 ZINC000095586965 JB Annotated Anodyne CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N3CCCC3)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO)c1 ZINC000095588610 JB Annotated Anodyne CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(CO)[C@]1(C)O ZINC000095592046 JB Annotated Anodyne COc1ccc([C@@H]2COc3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O ZINC000095617852 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O ZINC000095617853 JB Annotated Anodyne in-man COc1ccc([C@@H]2COc3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O ZINC000095617854 JB Annotated Anodyne in-man COc1ccc([C@H]2COc3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O ZINC000095617855 JB Annotated Anodyne in-man Cc1ccnc2c1N=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@@H]1C[C@@H]1O ZINC000095618604 JB Annotated Anodyne in-man Cc1ccnc2c1N=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@H]1C[C@@H]1O ZINC000095618605 JB Annotated Anodyne in-man Cc1ccnc2c1N=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@@H]1C[C@H]1O ZINC000095618606 JB Annotated Anodyne in-man Cc1ccnc2c1N=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2[C@H]1C[C@H]1O ZINC000095618607 JB Annotated Anodyne in-man Cc1ccnc2c1NC(=O)c1cc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cnc1N2C1CC1 ZINC000095618877 JB Annotated Anodyne in-man O=C[C@]12CC[C@@H](O)[C@@](CC(=O)O)(C(=O)O)[C@@]1(C=O)[C@H](O)C[C@@H](CO)[C@]21C[C@@H](c2ccoc2)O[C@H]1O ZINC000095619969 JB Annotated Mild in-man endogenous O=C[C@]1(CC(=O)O)[C@H](O)CC[C@]2(CO)[C@@]3(C[C@@H](c4ccoc4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C(=O)O ZINC000095619970 JB Annotated Mild in-man endogenous C[S@@](=O)CCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095636096 JB Annotated Mild in-vitro C[S@](=O)CCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095636097 JB Annotated Mild in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095661484 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO ZINC000095677006 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO ZINC000095677008 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO ZINC000095677010 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO ZINC000095677013 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO ZINC000095677015 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO ZINC000095677017 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO ZINC000095677019 JB Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO ZINC000095677021 JB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095677391 JB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095677392 JB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095677393 JB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095677394 JB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095677395 JB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095677396 JB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095677397 JB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699825 JB Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699826 JB Annotated Mild C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699827 JB Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699828 JB Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O ZINC000095699829 JB Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699830 JB Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699831 JB Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699832 JB Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699833 JB Annotated Mild C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699834 JB Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699835 JB Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O ZINC000095699836 JB Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699837 JB Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699838 JB Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095699839 JB Annotated Mild COC(=O)c1c2oc(c1C(=O)OC)C(=O)N(C)Cc1cn(nn1)C[C@@H](C)NC(=O)N[C@H](CO)CC2 ZINC000095784207 JB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095834752 JB Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc2cn(nn2)CCCC1=O ZINC000095853435 JB Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095853932 JB Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095855182 JB Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095855183 JB Annotated Anodyne C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095867166 JB Annotated Mild CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095886881 JB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095886882 JB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095886883 JB Annotated Anodyne CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095886884 JB Annotated Anodyne CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095886885 JB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095886886 JB Annotated Anodyne CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095886887 JB Annotated Anodyne CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095886888 JB Annotated Anodyne C=C1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000095909589 JB Annotated Mild in-vitro biogenic C=C(C)[C@@H]1C[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]3[C@]4(C(=O)OC)OC[C@@]32[C@H]([C@@H](O)[C@@H]4O)[C@@]1(C)CC(=O)O ZINC000095909865 JB Annotated Mild in-vitro biogenic O=C1CCCC=C1CCCCCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095909875 JB Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1O)OC[C@H]1O[C@@H](Oc2coccc2=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095909965 JB Annotated Clean in-vitro biogenic CCN1C[C@@]2(COC)[C@H]3C[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O ZINC000095910122 JB Annotated Anodyne in-vitro biogenic O=C(/C=C\c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000095910198 JB Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21 ZINC000095910605 JB Annotated Mild in-vitro biogenic O=C(CC1=CC[C@@H](O)CC1)OC[C@H]1O[C@@H](OC(=O)CC2=CC[C@@H](O)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095911667 JB Annotated Anodyne in-vitro biogenic CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(N)[C@H]1[C@H]2O ZINC000095911862 JB Annotated Anodyne in-vitro biogenic CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O ZINC000095912170 JB 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@H](OC)[C@H]23)[C@@H]14 ZINC000095913812 JB Annotated Anodyne in-vitro biogenic C[C@@H]1[C@@H](O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)C[C@@H]2CCOC(=O)[C@@H]21 ZINC000095914086 JB Annotated Anodyne in-vitro biogenic CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O ZINC000095914576 JB Annotated Anodyne in-vitro biogenic O=C(Cc1ccc(O)cc1)OC[C@H]1O[C@H](OCCC2(O)CCC(O)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095914808 JB Annotated Anodyne in-vitro biogenic C=C1[C@@H]2CC[C@H]3[C@@H](C)C[C@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C)[C@@H]3O ZINC000095914851 JB Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](O)C(=O)[C@]12C ZINC000095918901 JB Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H](O)[C@@]2(O)CO[C@H]3[C@H]2[C@]1(C)[C@@H](OC(C)=O)[C@H](O)C1=C(C)[C@@H](O)C[C@]13C(C)(C)O ZINC000095918914 JB Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H](O)[C@@H](CO)[C@H]2[C@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@]12C ZINC000095918929 JB Annotated Anodyne in-vitro biogenic O=C1C[C@@H](c2cc(O)ccc2O)Oc2cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000095918979 JB Annotated Anodyne in-vitro biogenic CC(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@H]2Oc3ccc4ccc(=O)oc4c3[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095919474 JB Annotated Anodyne in-vitro biogenic COC(=O)[C@@H]1CN(CCO)CCS(=O)(=O)N1Cc1cn(Cc2cccc(Cl)c2)nn1 ZINC000096019086 JB Annotated Anodyne COC(=O)[C@H]1CN(CCO)CCS(=O)(=O)N1Cc1cn(Cc2cccc(Cl)c2)nn1 ZINC000096019087 JB Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@H](N4CCN(CCO)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020902 JB Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@@H](N4CCN(CCO)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020903 JB Annotated Anodyne COC(=O)CCCn1cc(CN2C[C@@H](N3CCN(C4CCN(C)CC4)CC3)CS2(=O)=O)nn1 ZINC000096020908 JB Annotated Anodyne COC(=O)CCCn1cc(CN2C[C@H](N3CCN(C4CCN(C)CC4)CC3)CS2(=O)=O)nn1 ZINC000096020909 JB Annotated Anodyne COCCCn1cc(CN2C[C@@H](N3CCN(C4CCN(C)CC4)CC3)CS2(=O)=O)nn1 ZINC000096020910 JB Annotated Anodyne COCCCn1cc(CN2C[C@H](N3CCN(C4CCN(C)CC4)CC3)CS2(=O)=O)nn1 ZINC000096020911 JB Annotated Anodyne COCCCn1cc(CN(C)[C@@H]2CN(Cc3cn(CCCOC)nn3)S(=O)(=O)C2)nn1 ZINC000096020958 JB Annotated Anodyne COCCCn1cc(CN(C)[C@H]2CN(Cc3cn(CCCOC)nn3)S(=O)(=O)C2)nn1 ZINC000096020959 JB Annotated Anodyne CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)O[C@](C)(O)[C@H](C)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000096085609 JB Annotated Anodyne in-vitro CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)O[C@@](C)(O)[C@H](C)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000096085610 JB Annotated Anodyne in-vitro Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)cc1)CN2 ZINC000096094850 JB Annotated Anodyne in-vitro C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cnc(C#N)s4)cn3)CC2)NC(=O)NC1=O ZINC000096273606 JB Annotated Mild CCc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)on1 ZINC000096273608 JB Annotated Anodyne Cc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)on1 ZINC000096273610 JB Annotated Anodyne C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O ZINC000096273612 JB Annotated Mild N[C@@H](CCC(=O)O)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)CCC(=O)O ZINC000096903834 JB Annotated Mild Cc1nc(-c2cnccn2)sc1C(=O)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1 ZINC000096908984 JB Annotated Anodyne Cc1ccc(OC[C@H]2O[C@@H](n3c4ncnc(N)c4c4c(=O)[nH]c(=O)[nH]c43)[C@](C)(O)[C@@H]2O)cc1 ZINC000096910289 JB Annotated Anodyne Cc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)nn1C ZINC000096915373 JB Annotated Anodyne Cc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)n(C)n1 ZINC000096915375 JB Annotated Anodyne C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cncs4)cn3)CC2)NC(=O)NC1=O ZINC000096915376 JB Annotated Anodyne