CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1O)[C@@H](O)[C@H]24 ZINC000100068050 JC Annotated Anodyne in-vitro O=C[C@H](Oc1ccc2occ(-c3ccccc3OS(=O)(=O)O)c(=O)c2c1O)O[C@@H](C=O)C(=O)O ZINC000100081161 JC Annotated Mild in-vitro O=C[C@H](O[C@@H](C=O)Oc1ccc2occ(-c3ccccc3OS(=O)(=O)O)c(=O)c2c1O)C(=O)O ZINC000100081163 JC Annotated Mild in-vitro O=C[C@H](Oc1ccc2occ(-c3ccccc3OS(=O)(=O)O)c(=O)c2c1O)O[C@H](C=O)C(=O)O ZINC000100081168 JC Annotated Mild in-vitro O=C[C@@H](Oc1ccc2occ(-c3ccccc3OS(=O)(=O)O)c(=O)c2c1O)O[C@H](C=O)C(=O)O ZINC000100081171 JC Annotated Mild in-vitro CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]23[C@@H]14 ZINC000100089841 JC Annotated Mild in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)CC)[C@@H]21 ZINC000100099561 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)CC)[C@@H](C(=O)NCCc2cn(C)cn2)[C@@H]1CO ZINC000100105317 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000100139421 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000100139424 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000100141256 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000100141259 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC ZINC000100142655 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC ZINC000100142657 JC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@H](O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2O)[C@H]14 ZINC000100233711 JC Annotated Anodyne in-vitro C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@]23O[C@]12C(=O)c1c(ccc([C@H]2C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1O)C3=O ZINC000100304399 JC Annotated Clean in-vitro C[C@@H]1O[C@@H](c2ccc3c(c2O)C(=O)[C@]24O[C@]2(C3=O)[C@H]2OC(=O)C[C@H]2O[C@H]4C)C[C@@H](N(C)C)[C@H]1O ZINC000100304401 JC Annotated Clean in-vitro C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@]23O[C@]12C(=O)c1c(ccc([C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)c1O)C3=O ZINC000100304407 JC Annotated Clean in-vitro C[C@@H]1O[C@@H](c2ccc3c(c2O)C(=O)[C@]24O[C@]2(C3=O)[C@H]2OC(=O)C[C@H]2O[C@H]4C)C[C@@H](N(C)C)[C@@H]1O ZINC000100304411 JC Annotated Clean in-vitro COC1=C(N)C(=O)c2nc(C3=C(N)/C(=C4\C=CC(=O)C(OC)=C4O)C(C)=C(C(=O)O)N3)ccc2C1=O ZINC000100306505 JC Annotated Mild in-vitro COC1=CC=C/C(=C2/C(C)=C(C(=O)O)NC(c3ccc4c(n3)C(=O)C(N)=C(OC)C4=O)=C2N)C1=O ZINC000100306511 JC Annotated Mild in-vitro C[C@@H]1C/C=C2\SC[C@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@@H](O)/C=C\C=C/CNC2=O)C(=O)O1 ZINC000100307878 JC Annotated Anodyne in-vitro C[C@H]1C/C=C2\SC[C@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@@H](O)/C=C\C=C/CNC2=O)C(=O)O1 ZINC000100307885 JC Annotated Anodyne in-vitro C[C@@H]1C/C=C2\SC[C@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@H](O)/C=C\C=C/CNC2=O)C(=O)O1 ZINC000100307891 JC Annotated Anodyne in-vitro C[C@H]1C/C=C2\SC[C@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@H](O)/C=C\C=C/CNC2=O)C(=O)O1 ZINC000100307895 JC Annotated Anodyne in-vitro O=C(COc1ccccc1C(=O)NN/C=C1/C=CC(=O)C(O)=C1)NN/C=C1\C=CC(=O)C(O)=C1 ZINC000100515378 JC Annotated Reactive C/C(NNC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)=C1/C=CC=CC1=O ZINC000100545146 JC Annotated Reactive CC(=O)N[C@H](CC(C)C)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C ZINC000100604042 JC Annotated Anodyne O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000100668076 JC Annotated Anodyne O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000100668080 JC Annotated Anodyne O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000100668146 JC Annotated Anodyne O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000100668149 JC Annotated Anodyne C[C@H]1[C@@H]2C[C@@H](C)C3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@@]2(C)CC[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100735710 JC Annotated Anodyne C[C@H]1C[C@H]2[C@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)[C@@H]2CC[C@](C)([C@@H](O)CO)C=C12 ZINC000100735713 JC Annotated Anodyne C[C@@H]1C[C@H]2[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)[C@@H]2CC[C@](C)([C@@H](O)CO)C=C21 ZINC000100735714 JC Annotated Anodyne C[C@H]1C[C@H]2[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)[C@@H]2CC[C@](C)([C@@H](O)CO)C=C12 ZINC000100735717 JC Annotated Anodyne CC(C)C(=O)CC[C@@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@]4(O)CO[C@H]5O[C@@H]2[C@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000100772050 JC Annotated Anodyne in-man endogenous CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@]4(O)CO[C@H]5O[C@@H]2[C@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000100772052 JC Annotated Anodyne in-man endogenous CC(C)C(=O)CC[C@@]1(C)CC[C@@]2(C)[C@H](CC=C3[C@H](O)[C@]4(O)CO[C@H]5O[C@@H]2[C@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000100772054 JC Annotated Anodyne in-man endogenous CC(C)C(=O)CC[C@]1(C)CC[C@@]2(C)[C@H](CC=C3[C@H](O)[C@]4(O)CO[C@H]5O[C@@H]2[C@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000100772055 JC Annotated Anodyne in-man endogenous 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@@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O ZINC000100777087 JC Annotated Mild in-man endogenous 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@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O ZINC000100777088 JC Annotated Mild in-man endogenous 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@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O ZINC000100777089 JC Annotated Mild in-man endogenous 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@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O ZINC000100777091 JC Annotated Mild in-man endogenous CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nc5ccccc5s4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100801437 JC Annotated Mild COc1ccccc1SCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000100801519 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSCc4ccccc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100802683 JC Annotated Mild COc1ccc(SCC2=C(N)C(=O)C3=C(C2=O)N2C[C@@H]4N[C@@H]4[C@]2(OC)[C@@H]3COC(N)=O)cc1 ZINC000100802792 JC Annotated Mild 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 ZINC000100803765 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccccc4Cl)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100804419 JC Annotated Mild C=C(C(=O)OC)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000100805697 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccc(Cl)cc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100805774 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccc([N+](=O)[O-])cc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100805850 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccc(O)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100812625 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccc(O)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100812627 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOc4ccccc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100825208 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100827368 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100827371 JC Annotated Mild CSC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O ZINC000100901070 JC Annotated Anodyne CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901072 JC Annotated Anodyne CSC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O ZINC000100901100 JC Annotated Anodyne CSC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O ZINC000100901102 JC Annotated Anodyne CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901104 JC Annotated Anodyne CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901105 JC Annotated Anodyne CC(=O)O[C@H]1C[C@]23CO[C@]1(C)[C@@H](OC(C)=O)[C@H]2O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@]12CO2 ZINC000100944506 JC Annotated Anodyne CCN1CCC[C@@H]1CCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000100961532 JC Annotated Mild COc1cc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)cc(OC)c1 ZINC000100968911 JC Annotated Mild COc1cc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)cc(OC)c1 ZINC000100968915 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(NC(C)=O)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100970689 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(NC(C)=O)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100970691 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5c(c4)OCO5)C3=O)N1C[C@H]1N[C@H]12 ZINC000100970827 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5c(c4)OCO5)C3=O)N1C[C@H]1N[C@H]12 ZINC000100970832 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ncc5c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100971970 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ncc5c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100971973 JC Annotated Mild CCN(CC)CC[n+]1c(SCC(=O)NCCCNC(=N)N)[nH]c2c(C)nc(N(CC)CC)nc21 ZINC000101080016 JC Annotated Anodyne CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCNC(=N)N)[n+](CCCN(C)C)c2n1 ZINC000101080144 JC Annotated Anodyne CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCCNC(=N)N)[n+](CCCN(C)C)c2n1 ZINC000101081639 JC Annotated Anodyne CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)Cl)C[C@H]1C)C2=O ZINC000101112818 JC 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](SS1)[C@H](O)[C@H]3N2C4=O ZINC000101135061 JC Annotated Reactive CCn1c(=O)/c(=C\Nc2ccc(OCCN(C)C)cc2)s/c1=C(/C#N)C(=O)NCC(F)F ZINC000101204578 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nc5ccccc5o4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101226071 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C([N+](=O)[O-])=C4)c(C)c(O)c3N1C[C@H]1N[C@@H]12 ZINC000101248716 JC Annotated Mild CC(C)=CC(=O)O[C@@H]1[C@H]2C(C)=C[C@H](O)[C@@H](O)[C@]2(C)[C@@H]2[C@]34CO[C@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(=O)O[C@H]14 ZINC000101272998 JC Annotated Anodyne CC[C@@H](C)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 ZINC000101273000 JC Annotated Mild CC[C@H](C)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 ZINC000101273003 JC Annotated Mild CN1C(=O)C(C(c2ccnc3ccccc23)C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)N(C)C1=O ZINC000101276916 JC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc5nsnc45)C3=O)N1C[C@H]1N[C@H]12 ZINC000101342407 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc5nsnc45)C3=O)N1C[C@H]1N[C@H]12 ZINC000101342409 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101344737 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101344739 JC Annotated Mild CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C ZINC000101373567 JC Annotated Anodyne CCN(CC)CC[n+]1c(SCC(=O)NCCNC(=N)N)[nH]c2c(C)nc(N(CC)CC)nc21 ZINC000101414096 JC Annotated Anodyne COc1ccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)cc1N ZINC000101501322 JC Annotated Mild COc1ccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)cc1N ZINC000101501325 JC Annotated Mild COC(=O)N1c2ccc(OC)cc2[C@@]23CCN4CC[C@H](O)[C@@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000101503706 JC Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@H]3[C@@H](C)[C@@H](O)[C@@]4(O)OC[C@]23[C@H]4[C@]2(C)[C@@H]1C(C)=C[C@H](O)[C@@H]2O ZINC000101524283 JC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)CN)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000101589630 JC Annotated Mild C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O ZINC000101637416 JC Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC(C)=O ZINC000101650370 JC Annotated Mild COc1ccc(-n2c(-c3cnccc3NS(C)(=O)=O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000101652265 JC Annotated Anodyne C/C(Cl)=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)[C@H](CC(N)=O)N([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1=O ZINC000101669525 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@@]1(C)O[C@H]21 ZINC000101676399 JC Annotated Mild CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1O)[C@@H](OC(C)=O)[C@H]24 ZINC000101704161 JC Annotated Anodyne O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000101744008 JC Annotated Anodyne CO[C@@]12OC[C@]3(C)[C@](O)(CO)[C@@H](C[C@@]4([C@H](COC(=O)c5ccccc5)CC[C@]34O)[C@H]1O)O2 ZINC000101807396 JC Annotated Anodyne C[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCCC1 ZINC000101812364 JC Annotated Anodyne COC(=O)[C@H](C)NC1=C(Br)C(=O)C(N[C@@H](C)C(=O)OC)=C(Br)C1=O ZINC000102066141 JC Annotated Mild O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@@H](Br)[C@@H]1Br)N1CCOCC1 ZINC000102072165 JC Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4C[C@@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000102165116 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4C[C@@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000102165123 JC Annotated Mild COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC[C@H](O)[C@@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000102209484 JC Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2O ZINC000102297330 JC Annotated Mild CC(C)CO/N=C1\[C@@H]2CCn3c(=O)n(Cc4cc5c(cc4Cl)OCO5)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12 ZINC000102304998 JC Annotated Mild CO[C@H]1C[C@]23OCO[C@@]24[C@@H](OC(C)=O)[C@@H]2[C@@]5(C)CC[C@H](OC)[C@@]2([C@H]4NC5)[C@]2(O)C[C@H]1[C@H](OC)[C@@H]23 ZINC000102317649 JC Annotated Anodyne O=c1n(-c2ccccc2)c(=O)n2n1CC[C@H]1/C(=N\OC[C@@H](O)COCc3ccco3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12 ZINC000102362154 JC Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102379611 JC Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102394411 JC Annotated Mild COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1 ZINC000102547930 JC Annotated Mild C[C@@]12CC[C@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000102588086 JC Annotated Anodyne C[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000102588088 JC Annotated Anodyne C=CC[C@@H]1C=C[C@@H](O/N=C2\[C@@H]3CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3[C@H](O)[C@H]3O[C@H]23)[C@@H](CO)O1 ZINC000102643204 JC Annotated Mild COCCCn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)NCCOC ZINC000102697509 JC Annotated Mild CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N\CC(=O)OC)OC(=O)N2C1=O ZINC000102875140 JC Annotated Mild COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1OC)[C@H]2C(=O)OC ZINC000102934946 JC Annotated Anodyne COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]2(O)[C@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1OC)[C@H]2C(=O)OC ZINC000102934948 JC Annotated Anodyne CO/N=C1/[C@@H](n2[nH]c(=O)n(-c3ccccc3)c2=O)[C@@H]2C=C[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000102947645 JC Annotated Mild CO/N=C1/[C@@H](n2[nH]c(=O)n(-c3ccccc3)c2=O)[C@H]2C=C[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000102947653 JC Annotated Mild CN1C[C@@H](C(=O)C2C(=O)c3ccccc3C2=O)C(=O)C(=O)[C@@H](C(=O)C2C(=O)c3ccccc3C2=O)C1 ZINC000102948301 JC Annotated Clean CN1C[C@@H](C(=O)C2C(=O)c3ccccc3C2=O)C(=O)C(=O)[C@H](C(=O)C2C(=O)c3ccccc3C2=O)C1 ZINC000102948303 JC Annotated Clean CN1C[C@H](C(=O)C2C(=O)c3ccccc3C2=O)C(=O)C(=O)[C@@H](C(=O)C2C(=O)c3ccccc3C2=O)C1 ZINC000102948305 JC Annotated Clean COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@@H]2C(=O)OC ZINC000102948951 JC Annotated Anodyne COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@@H]2C(=O)OC ZINC000102948952 JC Annotated Anodyne COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@H](C(=O)OC)[C@H]1C[C@@H](c1cccc(OC)c1)[C@H]2C(=O)OC ZINC000102987107 JC Annotated Anodyne COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]2(O)[C@H](C(=O)OC)[C@H]1C[C@@H](c1cccc(OC)c1)[C@H]2C(=O)OC ZINC000102987110 JC Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@]23[C@H]4OC(=O)[C@@]5(O)C[C@@]6(CCCN(C4=O)[C@]26O)CC[C@]135 ZINC000103105598 JC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](OC)[C@@H]1C[C@]3(O)[C@H]5[C@H]1OC)[C@@H](O)[C@H]24 ZINC000103109290 JC Annotated Anodyne CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2O)[C@H]14 ZINC000103110506 JC Annotated Anodyne Cc1nn(CC(=O)N/N=C2\SCC(=O)N2c2ccccc2)c(=O)n1CCCn1ccnc1 ZINC000103191653 JC Annotated Reactive C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@](C)(O)c2nc3ccccc3c(=O)n21 ZINC000103216964 JC Annotated Anodyne Cc1c(C(=O)NNC(N)=S)[nH]c(/C=C/c2ccc(N(C)C)cc2)c1C(=O)NNC(N)=S ZINC000103221829 JC Annotated Reactive CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2n1 ZINC000103225579 JC Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2n1 ZINC000103225586 JC Annotated Anodyne COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000103239030 JC Annotated Clean COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000103239034 JC Annotated Anodyne COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000103239039 JC Annotated Clean COc1cc2c3c(n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000103240002 JC Annotated Clean COc1cc2c3c(n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000103240004 JC Annotated Clean COc1cc2c3c(n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000103240007 JC Annotated Clean COc1cc2c3c(n(C[C@H](O)[C@@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000103240009 JC Annotated Clean C[N+](C)(C)CCNc1c(NCc2cccc(CNc3c(NCC[N+](C)(C)C)c(=O)c3=O)c2)c(=O)c1=O ZINC000103244148 JC Annotated Bother NS(=O)(=O)OCCn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21 ZINC000103246514 JC Annotated Anodyne COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1nc(N)cc(NC(=O)CCN(C)C)n1 ZINC000103255007 JC Annotated Anodyne C[C@@H](O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1ccc(NCCN)cc1C4=O ZINC000103256066 JC Annotated Mild N=C(N)NCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCNC(=N)N)nn5)nc4c3n2)nn1 ZINC000103257649 JC Annotated Bother O=C(O)[C@H]1O[C@H](n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000103258477 JC Annotated Anodyne O=C(O)[C@H]1O[C@@H](n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000103258478 JC Annotated Anodyne COC(=O)c1cn(C[C@]2(O)[C@@]3(C(C)C)O[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)[C@@H]3C[C@@H]3O[C@]324)nn1 ZINC000103262922 JC Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@@H]4O)C[C@@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(O)C=CC(=O)[C@@]21C ZINC000103268030 JC Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@H]4O)C[C@@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(O)C=CC(=O)[C@@]21C ZINC000103268032 JC Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=COC(=O)[C@@H]4O)C[C@@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(O)C=CC(=O)[C@@]21C ZINC000103268038 JC Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=COC(=O)[C@H]4O)C[C@@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(O)C=CC(=O)[C@@]21C ZINC000103268040 JC Annotated Mild CCOP(=O)(OCC)[C@H](O)CCn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279769 JC Annotated Anodyne CCOP(=O)(OCC)[C@@H](O)CCn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279771 JC Annotated Anodyne CCOP(=O)(OCC)[C@H](O)CCn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279779 JC Annotated Anodyne CCOP(=O)(OCC)[C@@H](O)CCn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279781 JC Annotated Anodyne CCOP(=O)(OCC)[C@H](O)Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279827 JC Annotated Anodyne CCOP(=O)(OCC)[C@@H](O)Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279830 JC Annotated Anodyne CCOP(=O)(C[C@H](O)Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103279872 JC Annotated Anodyne CCOP(=O)(C[C@@H](O)Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103279874 JC Annotated Anodyne CCOP(=O)(CCn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103281582 JC Annotated Anodyne COc1cc(C[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000103281691 JC Annotated Anodyne O=c1[nH]c(CSc2nc3c(I)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1 ZINC000103288853 JC Annotated Anodyne C/C(CN1C(=O)c2ccccc2S1(=O)=O)=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000103382587 JC Annotated Mild C[C@@H](O)[C@@H](C=O)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C ZINC000103522323 JC Annotated Mild CNC(=N)N1C=C[C@@]2(CNCCO)C=C[C@@H]3[C@@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524564 JC Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC)C(C(=O)O)=C3C1 ZINC000103524596 JC Annotated Anodyne in-vitro biogenic CN/C1=N/CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@](O)(COC)C(C(=O)O)=C3C[C@@H]2[C@@]42CN1C=C[C@@H]2CNCCO ZINC000103524600 JC Annotated Mild in-vitro biogenic CNC[C@@H]1C=CN2C[C@@]13[C@H]1CC4=C(C(=O)O)[C@](O)(C=O)C[C@]43[C@H](C)C[C@H]1C#CC/N=C\2NC ZINC000103524696 JC Annotated Mild in-vitro biogenic CNCCNC(=N)N1C=C[C@H](CNC)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC)C(C(=O)O)=C3C1 ZINC000103524718 JC Annotated Anodyne in-vitro biogenic CNCCNC(=N)N1C=C[C@H](CNC)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1 ZINC000103524720 JC Annotated Mild in-vitro biogenic O=C1[C@@H]2[C@@H](C(=O)N1CN(C[C@H]1CCCO1)CN1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)[C@H]1C=C[C@H]2C1 ZINC000103697280 JC Annotated Anodyne CCc1nnc(NC(=O)CSC2=NN/C(=C3\C=c4ccccc4=CC3=O)N2CCOC)s1 ZINC000103993881 JC Annotated Mild COC1=C/C(=C\NNC(=O)c2cccc(C(=O)NN/C=C3\C=CC(=O)C(OC)=C3)n2)C=CC1=O ZINC000104004156 JC Annotated Reactive COCCN1C(SCC(=O)Nc2nnc(C)s2)=NN/C1=C1\C=c2ccccc2=CC1=O ZINC000104004462 JC Annotated Mild COc1ccc(N2CCN(C(=O)CSC3=NN/C(=C4\C=c5ccccc5=CC4=O)N3C)CC2)cc1 ZINC000104004684 JC 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@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000104361096 JC Annotated Mild in-man 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@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000104361100 JC Annotated Mild in-man C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](OC(C)=O)[C@@]2(O)CO ZINC000105379990 JC Annotated Reactive biogenic COC(=O)C1=C(C(=O)OC)[C@@]23[C@@H]1[C@H]1C[C@@]2(C(C(=O)OC)=C1C(=O)OC)[C@@H]1C=C[C@@H]3[C@H]2C(=O)OC(=O)[C@@H]21 ZINC000105491766 JC Annotated Reactive CCCCCCCC[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000105522164 JC Annotated Mild CCCCCCCC[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000105522167 JC Annotated Mild C[C@@H]1C/C=C2\SC[C@@H](NC(=O)c3coc(n3)C[C@H](O)C[C@H](O)/C=C/C=C/CNC2=O)C(=O)O1 ZINC000105559352 JC Annotated Anodyne COc1nc(OC)nc(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)n1 ZINC000011525374 JC Annotated Anodyne C[C@H](O)CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O ZINC000115621994 JC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CCN(C(=O)CO)C3)c2c1=O ZINC000115622075 JC Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@@H](CO)C5(C4)OCCO5)n3)cc2)CC1 ZINC000115622656 JC Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@H](CO)C5(C4)OCCO5)n3)cc2)CC1 ZINC000115622658 JC Annotated Anodyne Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(NCCCO)c2c1=O ZINC000115624362 JC Annotated Anodyne C[C@@H](CO)Nc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O ZINC000115624371 JC Annotated Anodyne Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(NCCO)c2c1=O ZINC000115624411 JC Annotated Anodyne C[C@@H](O)CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O ZINC000115624492 JC Annotated Anodyne CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)ccc21 ZINC000115624888 JC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CC[C@H](O)C4)c(S(C)(=O)=O)c3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115625930 JC Annotated Anodyne C[C@H](CO)Nc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O ZINC000115626170 JC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCN(C(=O)CO)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115626742 JC Annotated Anodyne CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)ccc21 ZINC000115627350 JC Annotated Anodyne Nc1ccc(CNC(=O)NCC(=O)N2CCO[C@@H](CN3C(=O)c4ccccc4C3=O)C2)cc1 ZINC000117842445 JC Annotated Clean Nc1ccc(CNC(=O)NCC(=O)N2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)cc1 ZINC000117842448 JC Annotated Clean CCOC(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000012470213 JC Annotated Anodyne NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2 ZINC000012503368 JC Annotated Anodyne in-vivo C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000012510086 JC Annotated Mild COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)NCCOC ZINC000012566887 JC Annotated Mild NS(=O)(=O)c1ccc(-n2[nH]cc3c(=O)nc(SCC(=O)Nc4nccs4)nc2-3)cc1 ZINC000012732110 JC Annotated Anodyne COC1=C/C(=C(\C)NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C=CC1=O ZINC000013122510 JC Annotated Reactive O=C([C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000013131918 JC Annotated Anodyne O=C([C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000013131920 JC Annotated Anodyne COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NCCOC ZINC000013136129 JC Annotated Mild C[C@@H](OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1 ZINC000013140412 JC Annotated Bother C[C@@H](OC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1 ZINC000013140414 JC Annotated Bother CC(C)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12)C(=O)N[C@@H](C(=O)O)C(C)C ZINC000013151388 JC Annotated Anodyne CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O ZINC000013151389 JC Annotated Anodyne CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O ZINC000013151390 JC Annotated Anodyne CC(C)(O)[C@H](COc1c2ccoc2cc2oc(=O)ccc12)OC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 ZINC000013374960 JC Annotated Anodyne in-vitro biogenic COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)ccc1O ZINC000013376529 JC Annotated Anodyne COc1c(O)cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1O ZINC000013376541 JC Annotated Anodyne NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1 ZINC000013470461 JC Annotated Mild N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCOCC2)CC1 ZINC000013473955 JC Annotated Anodyne N=C(N)N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCOCC2)CC1 ZINC000013473956 JC Annotated Anodyne NC(=O)CNC(=O)[C@@H]1C[C@]2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1 ZINC000013478195 JC Annotated Bother C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478861 JC Annotated Anodyne C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478863 JC Annotated Anodyne C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013479003 JC Annotated Anodyne C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013479006 JC Annotated Anodyne C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccccc1)C(=O)CNCCCN=C(N)N ZINC000013489137 JC Annotated Mild C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccccc1)C(=O)CNCCCN=C(N)N ZINC000013489139 JC Annotated Mild COc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 ZINC000013489466 JC Annotated Mild Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3F)ccc2n(C)c1=O ZINC000013521531 JC Annotated Anodyne O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)CNCc1c(F)cccc1F ZINC000013533761 JC Annotated Anodyne COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)CSC2 ZINC000013559790 JC Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1nc(O)c2c([N+](=O)[O-])cccc2c1=O ZINC000013585506 JC Annotated Bother CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1)[C@H](F)C(=O)NO ZINC000013587667 JC Annotated Anodyne CC(=O)OCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C ZINC000013601893 JC Annotated Reactive CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000013602852 JC Annotated Mild N=C(N)N1CCc2ccc(S(=O)(=O)NC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1 ZINC000013644415 JC Annotated Anodyne CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(C)=O)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656369 JC Annotated Mild CC(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NCC1=C[C@H](CC(=O)O)C(=O)N(c2ccccc2)CC1 ZINC000013728473 JC Annotated Mild Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013734433 JC Annotated Bother C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)C1=O ZINC000013756007 JC Annotated Anodyne C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)C1=O ZINC000013756010 JC Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NC1(C(=O)O)CCCCC1)C(=O)CCCC1CCNCC1 ZINC000013780057 JC Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)N(C)C(=O)[C@@H]13 ZINC000013782993 JC Annotated Anodyne NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)c(Cl)c1Cl ZINC000013799077 JC Annotated Anodyne CN1C2C3(CO)C(c4ccccc4)C4(CO)C1C1(CO)C(c5ccccc5)C2(CO)C3N(C)C41 ZINC000013802239 JC Annotated Anodyne COc1ccc(C2C3(CO)C4NC5C2(CO)C2NC3C4(CO)C(c3ccc(OC)cc3)C52CO)cc1 ZINC000013802247 JC Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC3CC3)C(=O)N2C1=O ZINC000013813020 JC Annotated Anodyne CC1=C(C2=C(C)[C@@H](C(C)C)C3=C(C(=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)C2=C([C@@H]1C(C)C)[C@@H](O)[C@H](O)C2=O ZINC000013813169 JC Annotated Mild CC1=C(C2=C(C)[C@@H](C(C)C)C3=C(C(=O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)C2=C([C@H]1C(C)C)[C@@H](O)[C@@H](O)C2=O ZINC000013813175 JC Annotated Mild CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830088 JC Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830090 JC Annotated Anodyne CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830092 JC Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830094 JC Annotated Anodyne CC(=O)Nc1ccn([C@@H]2C[C@@H]3OC[C@@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 ZINC000013830147 JC Annotated Anodyne CC(=O)Nc1ccn([C@H]2C[C@@H]3OC[C@@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 ZINC000013830149 JC Annotated Anodyne CC(=O)Nc1ccn([C@@H]2C[C@H]3OC[C@@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 ZINC000013830151 JC Annotated Anodyne CC(=O)Nc1ccn([C@H]2C[C@H]3OC[C@@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 ZINC000013830153 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 ZINC000013830437 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 ZINC000013830439 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 ZINC000013830441 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 ZINC000013830443 JC Annotated Anodyne NS(=O)(=O)c1cc(C(=O)NCCNC[C@@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000013861203 JC Annotated Anodyne NS(=O)(=O)c1cc(C(=O)NCCNC[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000013861204 JC Annotated Anodyne Nc1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(N)n2)n1 ZINC000013864363 JC Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)N3CCC(C(=O)O)CC3)=C(C)[C@@]3(CC34CCCC4)S(=O)(=O)[C@H]12 ZINC000013912171 JC Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)N3CCC(C(=O)O)CC3)=C(C)[C@@]3(CC34CCCC4)S(=O)(=O)[C@@H]12 ZINC000013912172 JC Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)N3CCC(C(=O)O)CC3)=C(C)[C@]3(CC34CCCC4)S(=O)(=O)[C@@H]12 ZINC000013912173 JC Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1O ZINC000135737425 JC Annotated Anodyne CC1(C)[C@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000135787091 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCOCC1 ZINC000135916601 JC Annotated Anodyne C[C@]1([C@H](O)CO)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CCC[C@@]23C)C1 ZINC000136213499 JC Annotated Anodyne C=C1CO[C@H]2C3=CC[C@H]4[C@@](C)(CC[C@@H](O)[C@]4(C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@@H]12 ZINC000136253453 JC Annotated Mild C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000136463407 JC Annotated Mild C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000136511575 JC Annotated Anodyne C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)C[C@@H](O)[C@H](O)[C@]1(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000136542945 JC Annotated Mild C=C1CCC[C@H]2[C@@]1(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@]2(C)CC/C(=C/CO)CO ZINC000136602773 JC Annotated Mild CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1 ZINC000136642329 JC Annotated Anodyne NC(N)=NCCCCCCCC[C@H](O)CCCCCCC[C@@H]1N=C(N)N[C@H]1C[C@H](O)CN=C(N)N ZINC000136733501 JC Annotated Mild CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O ZINC000136911543 JC Annotated Anodyne C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)CC[C@](C)(O)/C=C/[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000137009782 JC Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1[C@@H](O)[C@H](O)C2(C)C)C[C@@]3(C)O ZINC000137195054 JC Annotated Mild COC(=O)C[C@H]1O[C@H](C)C2=C(C(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)[C@H]1O ZINC000137285634 JC Annotated Mild CC[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000137672953 JC Annotated Anodyne CCC(=O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000137673039 JC Annotated Anodyne CCCC[C@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC(=O)O ZINC000137811336 JC Annotated Clean OC[C@H]1O[C@H]2O[C@@H]3Cc4c(Cl)cc(O)cc4C4=C3[C@@H](O[C@@H]2[C@@H](O)[C@@H]1O)c1c4cc(O)c(O)c1O ZINC000137836309 JC Annotated Clean CC1=C(C2=C(C)[C@H](C(C)C)C3=C(C(=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)C2=C([C@H]1C(C)C)[C@@H](O)[C@H](O)C2=O ZINC000137967269 JC Annotated Mild COC1=CC=C/C(=C2\C(C)=C(C(=O)O)NC(c3ccc4c(n3)C(=O)C(N)=C(OC)C4=O)=C2N)C1=O ZINC000138014095 JC Annotated Mild CC1(C)OC[C@]2(CO[C@@H](OC[C@H]3O[C@@H](OC[C@@H]4[C@@H]5CC[C@@H](C5)C4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)O1 ZINC000138046285 JC Annotated Anodyne C=C1CC[C@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000138054727 JC Annotated Mild CO[C@@]1(C)NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C)N[C@@H]32)n2c1nc1ccccc1c2=O ZINC000138140120 JC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)[C@H](O)[C@H](O)[C@H]1O ZINC000138193680 JC Annotated Clean CN(C)S(=O)(=O)c1ccc2c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c(O)c2c1 ZINC000138301778 JC Annotated Anodyne C[C@@]12C[C@H]3O[C@H]4C[C@@H](O)[C@]5(C)OC(=O)[C@H](O)[C@]5(O)[C@@]4(C)[C@@H]3[C@@](C)(O)[C@]13O[C@@H]3C[C@H]2c1ccoc1 ZINC000138628657 JC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC(C)=O ZINC000138768673 JC Annotated Mild COC(=O)C1=CCC[C@H]2[C@](C)(C[C@@H](O)[C@@]3(O)[C@@H](OC)O[C@H](OC)[C@@H]3O)[C@H]3C[C@H](OC3=O)[C@@]12C ZINC000138808712 JC Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O ZINC000138846639 JC Annotated Mild O=C(OC[C@H]1O[C@@H](O[C@H]2CCC(=O)c3cccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000139447049 JC Annotated Clean C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 ZINC000139456124 JC Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@@]23CCN4C(=O)C=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000139505808 JC Annotated Anodyne C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]12 ZINC000139767179 JC Annotated Mild O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)OC[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000014439693 JC Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1OC(CO)CO ZINC000014455216 JC Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2OC)ccc1OC(CO)CO ZINC000014455217 JC Annotated Anodyne COc1cc(CCCO)ccc1O[C@H](CO)[C@@H](O)c1cc(OC)c(OC(CO)CO)c(OC)c1 ZINC000014455219 JC Annotated Anodyne COc1cc(CCCO)ccc1O[C@H](CO)[C@H](O)c1cc(OC)c(OC(CO)CO)c(OC)c1 ZINC000014455221 JC Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@@H](O)C[C@@]3(O)[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]13O)[C@]2(C)O ZINC000140007040 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140305464 JC Annotated Anodyne COCCNC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000140316133 JC Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4(C)CO)[C@@H]2CC[C@@H]1C3 ZINC000140448790 JC Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@](C)(OC(C)=O)C(=O)C=C[C@]2(C)[C@H]2O[C@@H]2C/C(CO)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O ZINC000140602705 JC Annotated Mild CC(C)=CC(=O)O[C@@H]1[C@H]2C(C)=C[C@H](O)[C@@H](O)[C@]2(C)[C@@H]2[C@]34CO[C@@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(=O)O[C@H]14 ZINC000140636740 JC Annotated Anodyne COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c2c34 ZINC000140654268 JC Annotated Bother C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12[C@H]4[C@@H](O)[C@]3(O)O[C@H]1O[C@@H](CCCNC(C)=O)O[C@@H]2CCC4(C)C ZINC000141210527 JC Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(C(=O)O)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141647107 JC Annotated Anodyne CC(C)NC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000141890125 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCNCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141939002 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(CO)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141939828 JC Annotated Anodyne C[C@H]1CN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000142003998 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccnc(N)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142021084 JC Annotated Anodyne COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)nc(C)n2)ccc1F ZINC000142203857 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(C(N)=O)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142207668 JC Annotated Anodyne CNC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142353522 JC Annotated Anodyne CCNC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142396548 JC Annotated Anodyne C[C@@H]1CN2c3c(cc4c(-n5cncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000142411661 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142425878 JC Annotated Anodyne CCN(C)C(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142437035 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NCC5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142461753 JC Annotated Anodyne CON(C)C(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142491892 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NC5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142538185 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ncnn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142587536 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(S(C)(=O)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142587755 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5ccnn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142593080 JC Annotated Anodyne Cc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 ZINC000142700114 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(Cn5cncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142730771 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cnc(C#N)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142803100 JC Annotated Anodyne CCNC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142845801 JC Annotated Anodyne C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)CC[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000142885922 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5nccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142933605 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142976034 JC Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)[C@@H](OC(C)=O)[C@@]13C[C@@]2(C)O ZINC000143071717 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c([S@@](C)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143335096 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c([S@](C)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143335303 JC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@](O)(C(N)=O)C3)c2c1=O ZINC000143462108 JC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@@](O)(C(N)=O)C3)c2c1=O ZINC000143462323 JC Annotated Anodyne O=C(CCc1ccc(O)c(O)c1)C[C@@H](CCc1ccc(O)c(O)c1)O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000143661142 JC Annotated Clean CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ncccn3)ccc2s1 ZINC000143913698 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ncccn3)ccc2s1 ZINC000143913894 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000143937289 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000143937529 JC Annotated Anodyne NCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000143955028 JC Annotated Anodyne NCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000143955212 JC Annotated Anodyne COc1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)n1 ZINC000143955711 JC Annotated Anodyne COc1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)n1 ZINC000143955987 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CCO)cc3)cc2s1 ZINC000143964653 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CCO)cc3)cc2s1 ZINC000143964866 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(=O)[nH]c3)ccc2s1 ZINC000143969257 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(=O)[nH]c3)ccc2s1 ZINC000143969448 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1 ZINC000143973515 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1 ZINC000143973710 JC Annotated Anodyne COc1cc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccn1 ZINC000143984814 JC Annotated Anodyne COc1cc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccn1 ZINC000143985015 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(=O)[nH]3)cc2s1 ZINC000143993212 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(=O)[nH]3)cc2s1 ZINC000143993421 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccnc3F)ccc2s1 ZINC000144002946 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccnc3F)ccc2s1 ZINC000144003134 JC Annotated Anodyne COc1ncccc1-c1ccc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 ZINC000144006309 JC Annotated Anodyne COc1ncccc1-c1ccc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 ZINC000144006497 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cncnc3)cc2s1 ZINC000144008011 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cncnc3)cc2s1 ZINC000144008215 JC Annotated Anodyne COc1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000144015778 JC Annotated Anodyne COc1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000144015998 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(CCO)c3)cc2s1 ZINC000144024727 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(CCO)c3)cc2s1 ZINC000144024967 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3)ccc2s1 ZINC000144028198 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3)ccc2s1 ZINC000144028403 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(F)c3)cc2s1 ZINC000144037724 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(F)c3)cc2s1 ZINC000144037940 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cc[nH]c(=O)c3)ccc2s1 ZINC000144094975 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cc[nH]c(=O)c3)ccc2s1 ZINC000144095159 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ncccn3)cc2s1 ZINC000144103023 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ncccn3)cc2s1 ZINC000144103212 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccncc3F)ccc2s1 ZINC000144122040 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccncc3F)ccc2s1 ZINC000144122238 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncc(F)c3)ccc2s1 ZINC000144141182 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncc(F)c3)ccc2s1 ZINC000144141392 JC Annotated Anodyne COc1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)ccn1 ZINC000144169798 JC Annotated Anodyne COc1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)ccn1 ZINC000144169998 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccnc(F)c3)ccc2s1 ZINC000144188788 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccnc(F)c3)ccc2s1 ZINC000144188989 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(O)c3F)cc2s1 ZINC000144190888 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(O)c3F)cc2s1 ZINC000144191079 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccc(F)n3)ccc2s1 ZINC000144247412 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccc(F)n3)ccc2s1 ZINC000144247585 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncnc3)ccc2s1 ZINC000144268526 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncnc3)ccc2s1 ZINC000144268723 JC Annotated Anodyne CO[C@@]12OC[C@]3(C)[C@](O)(CO)[C@@H](C[C@]4([C@H](COC(=O)c5ccccc5)CC[C@@]43O)[C@H]1O)O2 ZINC000144305516 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cc(=O)[nH]cc3F)cc2s1 ZINC000144324705 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cc(=O)[nH]cc3F)cc2s1 ZINC000144324910 JC Annotated Anodyne C[C@@H]1OCCN2c3c(cc4c(C(=O)N5CC(C#N)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000144357772 JC Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cncnc3)cc2s1 ZINC000144678199 JC Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cncnc3)cc2s1 ZINC000144678371 JC Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@@H](CO)[C@@H](O)C4)n3)cc2)CC1 ZINC000144799826 JC Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@H](O)[C@@H](CO)C4)n3)cc2)CC1 ZINC000144800059 JC Annotated Anodyne COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)[C@@](C)(CO)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1 ZINC000014648462 JC Annotated Reactive in-man endogenous COc1cc(C)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)[C@@](C)(CO)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1 ZINC000014648464 JC Annotated Reactive in-man endogenous COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](O)[C@@](C)(CO)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1 ZINC000014648466 JC Annotated Reactive in-man endogenous COc1cc(C)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4[C@@H](O)[C@@](C)(CO)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1 ZINC000014648468 JC Annotated Reactive in-man endogenous COc1cc(C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O ZINC000014684774 JC Annotated Anodyne COc1cc(C(=O)O[C@@H]2CC(O)(C(=O)O)C[C@@H](OC(=O)c3ccc(O)c(OC)c3)C2O)ccc1O ZINC000014684778 JC Annotated Anodyne in-vitro biogenic CC(C)(O)[C@H](NC(=O)C[C@@H](N)CCCCN)C(=O)N/C(=C\c1cc(O)c(Cl)c(O)c1)C(=O)O ZINC000014685469 JC Annotated Anodyne Nc1ncc([C@@H]2[C@@H](c3cnc(N)[nH]3)[C@H](CNC(=O)c3ccc[nH]3)[C@H]2CNC(=O)c2ccc[nH]2)[nH]1 ZINC000014692262 JC Annotated Anodyne CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692948 JC Annotated Anodyne in-man biogenic CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692950 JC Annotated Anodyne in-man biogenic CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692952 JC Annotated Anodyne in-man biogenic CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692954 JC Annotated Anodyne in-man biogenic CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 ZINC000014719224 JC Annotated Anodyne CCOC1=CC(=O)[C@@]2(O)C(=O)c3c(cc4cc(OC)c(C(=O)OC)c(C)c4c3O)C(=O)[C@@]2(O)[C@@H]1O ZINC000014722032 JC Annotated Mild in-vitro CCOC1=CC(=O)[C@]2(O)C(=O)c3c(cc4cc(OC)c(C(=O)OC)c(C)c4c3O)C(=O)[C@@]2(O)[C@@H]1O ZINC000014722033 JC Annotated Mild in-vitro CCOC1=CC(=O)[C@@]2(O)C(=O)c3c(cc4cc(OC)c(C(=O)OC)c(C)c4c3O)C(=O)[C@]2(O)[C@@H]1O ZINC000014722035 JC Annotated Mild in-vitro CCOC1=CC(=O)[C@]2(O)C(=O)c3c(cc4cc(OC)c(C(=O)OC)c(C)c4c3O)C(=O)[C@]2(O)[C@@H]1O ZINC000014722037 JC Annotated Mild in-vitro C=C(C(=O)OC)[C@H]1[C@H](O)[C@@]2(O)C(C)=CC(=O)C2=C(C)[C@@H](OC(=O)[C@@]2(C)O[C@@H]2C)[C@@H]1OC(C)=O ZINC000014761810 JC Annotated Mild COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@@](O)([C@@H]2CN2C)CC(=O)[C@]31O ZINC000014858589 JC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@@](O)([C@@H]2CN2C)CC(=O)[C@]31O ZINC000014858590 JC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@](O)([C@@H]2CN2C)CC(=O)[C@]31O ZINC000014858592 JC Annotated Anodyne O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000014860104 JC Annotated Anodyne OC[C@H]1O[C@H]2O[C@@H]3Cc4c(c5cc(O)c(O)cc5c5cc(O)c(O)cc45)O[C@@H]3O[C@@H]2[C@@H](O)[C@@H]1O ZINC000014948308 JC Annotated Clean NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)NCCO)CCCC3)cc12 ZINC000014960855 JC Annotated Mild CN1C(=O)N(C)[C@@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)CC[N+]4(C)C)C1=O ZINC000014977569 JC Annotated Mild in-vivo CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CO)cc3)cc2s1 ZINC000145466802 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CO)cc3)cc2s1 ZINC000145466965 JC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(N)=O)cc3)cc2s1 ZINC000145490631 JC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(N)=O)cc3)cc2s1 ZINC000145490838 JC Annotated Anodyne Cn1nccc1-c1ccc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 ZINC000145498144 JC Annotated Anodyne Cn1nccc1-c1ccc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 ZINC000145498345 JC Annotated Anodyne C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2ccc3c(c2)OCO3)C1=O ZINC000145512313 JC Annotated Anodyne C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2ccc3c(c2)OCO3)C1=O ZINC000145512532 JC Annotated Anodyne Cn1nccc1-c1ccc2sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc2c1 ZINC000145530398 JC Annotated Anodyne Cn1nccc1-c1ccc2sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc2c1 ZINC000145530604 JC Annotated Anodyne C#C[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145641759 JC Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C#N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145818746 JC Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCOC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145871797 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](C#N)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145874432 JC Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@@H](C#N)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145914143 JC Annotated Mild N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)s2)c(F)c1 ZINC000145958454 JC Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC[C@H](O)[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000147203922 JC Annotated Anodyne COC(=O)N1c2ccc(OC)cc2[C@@]23CCN4CC[C@H](O)[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000147224644 JC Annotated Anodyne O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000147814748 JC Annotated Anodyne Cn1c([C@@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O ZINC000148450388 JC Annotated Anodyne Cn1c([C@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O ZINC000148450587 JC Annotated Anodyne CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCN(C)C)c1=O ZINC000148696860 JC Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCN(C)C)c1=O ZINC000149040400 JC Annotated Anodyne O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O ZINC000001619972 JC Annotated Anodyne CC(=O)O[C@@H]1CO[C@H](N2C(=O)C(=O)c3c(C)cc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000001631668 JC Annotated Anodyne COC(=O)C12C3C4(C(=O)OC)C1C1(C(=O)OC)C2C3(C(=O)OC)C41C(=O)N(C(C)C)C(C)C ZINC000001647634 JC Annotated Anodyne CCc1c(CNC2=NCCN2)c(CC)c(CNC2=NCCN2)c(CC)c1CNC1=NCCN1 ZINC000001651691 JC Annotated Anodyne NC[C@@H](O)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NC[C@H](O)CN)cc3)o2)cc1 ZINC000001660291 JC Annotated Anodyne NC[C@H](O)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NC[C@H](O)CN)cc3)o2)cc1 ZINC000001660292 JC Annotated Anodyne NC[C@H](O)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NC[C@@H](O)CN)cc3)o2)cc1 ZINC000001660294 JC Annotated Anodyne N=C(N/N=C/c1ccccc1S(=O)(=O)O)/C(N)=N/N=C/c1ccccc1S(=O)(=O)O ZINC000001679295 JC Annotated Mild O=C(Nc1cc(C2=NCCN2)cc(C2=NCCN2)c1)Nc1cc(C2=NCCN2)cc(C2=NCCN2)c1 ZINC000001682418 JC Annotated Anodyne CC(C)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)N[C@@H](C(=O)O)C(C)C ZINC000001830536 JC Annotated Anodyne CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)O ZINC000001830537 JC Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@]12C=C(C)C3(CC3)[C@](C)(O)[C@H]1C(=O)C(C)(C)C2 ZINC000015060598 JC Annotated Anodyne COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34 ZINC000015150678 JC Annotated Bother COc1c(O)cc2c(=O)oc3c(OC)c(O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34 ZINC000015150686 JC Annotated Bother COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000015150806 JC Annotated Mild CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)CC[N+]4(C)C)C1=O ZINC000015212618 JC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc23)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015259494 JC Annotated Clean CC(=O)OC[C@H]1O[C@@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc23)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015259497 JC Annotated Clean CC1CCN(Cc2c(C(=O)NN/C=C3\C=C(Cl)C=CC3=O)nnn2-c2nonc2N)CC1 ZINC000015880016 JC Annotated Reactive Nc1nonc1-n1nnc(C(=O)NN/C=C2\C=C(Cl)C=CC2=O)c1CN1CCCCCC1 ZINC000015884977 JC Annotated Reactive COC1=CC(=Cc2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=C(OC)C1=O ZINC000015905785 JC Annotated Mild Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(CCO)CC(=O)N23)o1 ZINC000015941146 JC Annotated Anodyne CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(CCO)C(=O)[C@@]21Cc1ccccc1 ZINC000015941154 JC Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21C ZINC000015941156 JC Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CC(=O)OC)OC(=O)N2C1=O ZINC000015974518 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CCl)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@]1(C)O[C@H]21 ZINC000156562339 JC Annotated Reactive O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000016953317 JC Annotated Anodyne COC(=O)C[C@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@H]1/C=C/c1ccccc1 ZINC000016958737 JC Annotated Anodyne CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3ccc([N+](=O)[O-])cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000166431913 JC Annotated Mild CCN1CCC[C@@H]1CCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000168332659 JC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCOc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168458795 JC Annotated Mild C[C@@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000169289985 JC Annotated Anodyne C[C@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000169289986 JC Annotated Anodyne C[C@@H](c1ccccc1)[C@H]1C(=O)NC(=O)[C@@H]1CC[C@@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000169289987 JC Annotated Anodyne C[C@H](c1ccccc1)[C@H]1C(=O)NC(=O)[C@@H]1CC[C@@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000169289988 JC Annotated Anodyne CC(=O)O[C@@H]1C/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@H]1O ZINC000169292452 JC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@@](O)([C@@H]2CN2C)CC(=O)[C@@]31O ZINC000169292497 JC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@](O)([C@@H]2CN2C)CC(=O)[C@@]31O ZINC000169292498 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C\C(CO)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169292834 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C/C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169292835 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C/C(CO)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169292836 JC Annotated Anodyne C[C@@]12CC[C@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000169294456 JC Annotated Anodyne C[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000169294457 JC Annotated Anodyne O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000169295343 JC Annotated Anodyne O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000169295344 JC Annotated Anodyne COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169297444 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169297445 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@@H](O)[C@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169297446 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169297447 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@H]1[C@@H](O)[C@@]3(C=C(Br)[C@@H]1O)CCN2 ZINC000169297973 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@@H]1[C@@H](O)[C@@]3(C=C(Br)[C@@H]1O)CCN2 ZINC000169297975 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@@H]1[C@H](O)C(Br)=C[C@@]3(CCN2)[C@@H]1O ZINC000169297978 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@H]1[C@H](O)C(Br)=C[C@@]3(CCN2)[C@@H]1O ZINC000169297980 JC Annotated Mild CC1=C(C2=C(C)[C@@H](C(C)C)C3=C(C(=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)C2=C([C@H]1C(C)C)[C@@H](O)[C@H](O)C2=O ZINC000169298695 JC Annotated Mild CC1=C(C2=C(C)[C@@H](C(C)C)C3=C(C(=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)C2=C([C@@H]1C(C)C)[C@@H](O)[C@@H](O)C2=O ZINC000169298696 JC Annotated Mild CC1=C(C2=C(C)[C@@H](C(C)C)C3=C(C(=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)C2=C([C@H]1C(C)C)[C@@H](O)[C@@H](O)C2=O ZINC000169298697 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169298985 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169298987 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169298988 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nn2)cc1 ZINC000169298989 JC Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\CO)C[C@H](O)/C=C(\C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 ZINC000169300725 JC Annotated Mild C=C1C(=O)O[C@@H]2/C=C(/CO)C[C@H](O)/C=C(\C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 ZINC000169300726 JC Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\CO)C[C@H](O)/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 ZINC000169300727 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/C=C\[C@@]1(C)O[C@H]21 ZINC000169300728 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/C=C/[C@@]1(C)O[C@H]21 ZINC000169300729 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C\[C@@]1(C)O[C@H]21 ZINC000169300730 JC Annotated Mild COc1cc2c(cc1OC)N1C(=O)C[C@@H](OCC(=O)O)[C@@H]3[C@@H]1[C@@H]2[C@@]12CCN1C(=O)C(=O)[C@@H]3C2 ZINC000169302059 JC Annotated Anodyne COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@@H]3[C@@H]1[C@@H]2[C@@]12CCN1C(=O)C(=O)[C@@H]3C2 ZINC000169302060 JC Annotated Anodyne COc1cc2c(cc1OC)N1C(=O)C[C@@H](OCC(=O)O)[C@H]3[C@@H]1[C@@H]2[C@@]12CCN1C(=O)C(=O)[C@@H]3C2 ZINC000169302061 JC Annotated Anodyne COC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)N(C(C)=O)C1 ZINC000169305489 JC Annotated Anodyne O=C(CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br)N1CCOCC1 ZINC000169308997 JC Annotated Reactive O=C(CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1CCOCC1 ZINC000169308998 JC Annotated Reactive O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br)N1CCOCC1 ZINC000169308999 JC Annotated Reactive O=C(CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1CCOCC1 ZINC000169309000 JC Annotated Reactive COC(=O)[C@@H](CCSC)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000169310377 JC Annotated Mild COC(=O)[C@H](CCSC)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000169310378 JC Annotated Mild C=C(C(=O)OC)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000169313359 JC Annotated Mild C=C(C(=O)OC)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000169313360 JC Annotated Mild C=C(C(=O)OC)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000169313361 JC Annotated Mild CC(=O)C1=C(O)/C(=C(\C)Nc2cc(NS(C)(=O)=O)cc(NS(C)(=O)=O)c2)C(=O)OC1=O ZINC000169320186 JC Annotated Reactive C/C(=N\NC(N)=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320633 JC Annotated Reactive C/C(=N\NC(N)=S)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320636 JC Annotated Mild C/C(=N\NC(=N)N)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320649 JC Annotated Mild CNC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320656 JC Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169323022 JC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCOc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169323024 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169324329 JC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccc([N+](=O)[O-])cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169324332 JC Annotated Mild CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(I)c(Br)n4[C@@H]3C[C@]21O ZINC000169326239 JC Annotated Anodyne COC(=O)c1ccccc1NC(=O)CN(C)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169331206 JC Annotated Anodyne COC(=O)c1ccccc1NC(=O)CN(C)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169331208 JC Annotated Anodyne CCOC(=O)CCC(=O)OC[C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCC(=O)OCC ZINC000169331863 JC Annotated Anodyne CC(=O)O[C@@H]1CO[C@@H](n2nc(CBr)cc2C(N)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169332959 JC Annotated Reactive C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@@H]1CO ZINC000169333748 JC Annotated Mild C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(C)c4ccccc4[C@@]23C[C@@H]1CO ZINC000169333749 JC Annotated Mild C[C@@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CC[C@@H]21)C3 ZINC000169335057 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CC[C@H]21)C3 ZINC000169335058 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CC[C@@H]21)C3 ZINC000169335059 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CC[C@H]21)C3 ZINC000169335060 JC Annotated Anodyne CC(=O)C1=C(O)/C(=C(\O)Nc2cc(NS(C)(=O)=O)cc(NS(C)(=O)=O)c2)C(=O)OC1=O ZINC000169336196 JC Annotated Reactive Cn1cccc(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c1=O ZINC000169341552 JC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)N2CCNC2=O)C3=N1 ZINC000169341847 JC Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2CCCO2)CC1 ZINC000169343432 JC Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2CCCO2)CC1 ZINC000169343433 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000169344937 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000169344938 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000169344940 JC Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000169346067 JC Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000169346069 JC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000169346071 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4C[C@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169357488 JC Annotated Mild CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC12C[C@H]3C[C@@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000169360354 JC Annotated Mild CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)NC12C[C@H]3C[C@@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000169360355 JC Annotated Mild CC(C)[C@H]1/C=C\C(=O)NCC/C=C\[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 ZINC000169362735 JC Annotated Anodyne CC(C)[C@H]1/C=C/C(=O)NCC/C=C\[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 ZINC000169362736 JC Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2O ZINC000169364880 JC Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2O ZINC000169364881 JC Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2O ZINC000169364883 JC Annotated Mild CC(=O)O[C@H]1C/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1O ZINC000169369014 JC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C([N+](=O)[O-])=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000169369996 JC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1c1c(O)c(C)c(/N=C3\C=CC(=O)C([N+](=O)[O-])=C3)c(O)c1[C@@H]2COC(N)=O ZINC000169369997 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C([N+](=O)[O-])=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 ZINC000169369998 JC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1c1c(O)c(C)c(/N=C3\C=CC(=O)C([N+](=O)[O-])=C3)c(O)c1[C@@H]2COC(N)=O ZINC000169369999 JC Annotated Mild COc1ccc(C(=O)N[C@@H]2C(=O)NCC(=O)N[C@H](Cc3ccc(O)cc3)[C@@H](O)CC(=O)O[C@@H]2C)cc1 ZINC000169497614 JC Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)[C@@H]5O)[C@@H]43 ZINC000169609690 JC Annotated Anodyne C[S@](=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)C[C@@H](Cl)[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34 ZINC000169639854 JC Annotated Reactive CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000169653104 JC Annotated Anodyne CC(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCCN21 ZINC000169686348 JC Annotated Anodyne CC(C)CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCCN21 ZINC000169686349 JC Annotated Anodyne CC(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCCN21 ZINC000169686350 JC Annotated Anodyne CC(C)CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCCN21 ZINC000169686351 JC Annotated Anodyne CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCC[C@@H]21 ZINC000169686382 JC Annotated Anodyne CC(C)N1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@@H]21 ZINC000169686383 JC Annotated Anodyne CC(C)N1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCC[C@@H]21 ZINC000169686384 JC Annotated Anodyne CN(C)CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@@H]21 ZINC000169686409 JC Annotated Anodyne CN(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCC[C@@H]21 ZINC000169686410 JC Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@@H]1C(=O)[C@@H]3CCC[C@@H]3N(CC3CC3)C1=O)=N2 ZINC000169686417 JC Annotated Anodyne C[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 ZINC000169686948 JC Annotated Clean O=C(CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)N1CCOCC1 ZINC000169689764 JC Annotated Reactive O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)N1CCOCC1 ZINC000169689765 JC Annotated Reactive CCCC(=O)Nc1nc2c(c(=O)[nH]1)NCN2[C@@H]1O[C@@H]2O[P@@](=O)(O)O[C@@H]2[C@@H]1OC(=O)CCC ZINC000169692187 JC Annotated Anodyne CCCC(=O)Nc1nc2c(c(=O)[nH]1)NCN2[C@H]1O[C@@H]2O[P@@](=O)(O)O[C@@H]2[C@@H]1OC(=O)CCC ZINC000169692188 JC Annotated Anodyne Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2 ZINC000169693485 JC Annotated Anodyne Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2 ZINC000169693486 JC Annotated Anodyne COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccnn1C ZINC000169697525 JC Annotated Mild COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cnn(C)c1 ZINC000169697526 JC Annotated Mild C[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 ZINC000169700643 JC Annotated Clean C[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 ZINC000169700644 JC Annotated Clean C[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 ZINC000169700645 JC Annotated Clean C[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 ZINC000169700646 JC Annotated Clean CNC(=O)c1c(NC(=O)c2nc(N3CCN(C)CC3)cnc2Nc2cncnc2)cnn1C ZINC000169701941 JC Annotated Anodyne CS(=O)(=O)N1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)[C@H]1c1cc(F)ccc1F ZINC000169702000 JC Annotated Anodyne CS(=O)(=O)N1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)[C@@H]1c1cc(F)ccc1F ZINC000169702001 JC Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@@H](O)[C@@H](C(=O)O)C4)n3)cc2)CC1 ZINC000169702081 JC Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@H](C(=O)O)[C@@H](O)C4)n3)cc2)CC1 ZINC000169702082 JC Annotated Anodyne COc1cc(-c2cc(C(=O)N[C@@H]3CCCN(C(=O)C4(N)CC4)C3)c3c(N)ncnn23)ccn1 ZINC000169704046 JC Annotated Anodyne Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)nn4C)n2)cc1CN1C[C@H](O)[C@H](O)C1 ZINC000169709028 JC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](C#N)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]12 ZINC000169709983 JC Annotated Mild C[C@@]12c3ccc4c(c3C(=O)C(=O)[C@@H]1/C(=C/NCC(=O)O)C(=O)C[C@H]2OC(=O)CCC(=O)O)CCC4=O ZINC000169722147 JC Annotated Mild C[C@@]12c3ccc4c(c3C(=O)C(=O)[C@H]1/C(=C/NCC(=O)O)C(=O)C[C@H]2OC(=O)CCC(=O)O)CCC4=O ZINC000169722148 JC Annotated Mild C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1Oc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(=O)c-2c1O ZINC000169727043 JC Annotated Clean N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000169727370 JC Annotated Mild Nc1cccc2c1ccn2[C@@H]1C[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@@H]1O ZINC000169728901 JC Annotated Anodyne Nc1cccc2c1ccn2[C@H]1C[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@@H]1O ZINC000169728902 JC Annotated Anodyne Nc1cccc2c1ccn2[C@@H]1C[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@@H]1O ZINC000169728903 JC Annotated Anodyne Nc1cccc2c1ccn2[C@H]1C[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@@H]1O ZINC000169728904 JC Annotated Anodyne O=C(O)c1ccc(B(O)O)cc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1 ZINC000169748499 JC Annotated Reactive in-vivo CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@H](C)Cl)C[C@H]1C)C2=O ZINC000017142770 JC Annotated Reactive COc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000017189112 JC Annotated Mild COc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000017189114 JC Annotated Mild CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)[nH]1 ZINC000017189119 JC Annotated Mild O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194059 JC Annotated Anodyne CCCC(=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 ZINC000017195009 JC Annotated Anodyne CCCC(=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 ZINC000017195011 JC Annotated Anodyne CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O ZINC000017213920 JC Annotated Anodyne CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O ZINC000017213923 JC Annotated Anodyne CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O ZINC000017213926 JC Annotated Anodyne CSc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O ZINC000017213929 JC Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](N2C(=O)C(=O)c3c(C)cc(Cl)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017216384 JC Annotated Anodyne CC(=O)O[C@H]1CO[C@H](N2C(=O)C(=O)c3c(C)cc(Cl)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017216387 JC Annotated Anodyne COc1ccc(C[C@H](N)C(=O)N2C[C@@H](CO)C[C@@H](n3cnc4c(N(C)C)ncnc43)C2)cc1 ZINC000017219423 JC Annotated Anodyne CCCCNc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(N=O)c(=O)n1C ZINC000017224184 JC Annotated Anodyne CCCCNc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(N=O)c(=O)n1C ZINC000017224187 JC Annotated Anodyne COC(=O)C[C@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1/C=C/c1ccccc1 ZINC000017256437 JC Annotated Anodyne COC(=O)C[C@@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1/C=C/c1ccccc1 ZINC000017256445 JC Annotated Anodyne COc1ccc([C@@H]2C(C#N)=C(S)N([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(C)=C2C(C)=O)cc1 ZINC000017259058 JC Annotated Reactive COc1ccc([C@H]2C(C#N)=C(S)N([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(C)=C2C(C)=O)cc1 ZINC000017259062 JC Annotated Reactive COc1ccc([C@@H]2C(C#N)=C(S)N([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(C)=C2C(C)=O)cc1 ZINC000017259065 JC Annotated Reactive COc1ccc([C@H]2C(C#N)=C(S)N([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(C)=C2C(C)=O)cc1 ZINC000017259069 JC Annotated Reactive CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)[nH]1 ZINC000017836832 JC Annotated Mild C[C@H](c1ccccc1)[C@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000194853813 JC Annotated Anodyne C[C@@H](c1ccccc1)[C@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000194853827 JC Annotated Anodyne C[C@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000194853846 JC Annotated Anodyne C[C@@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000194853863 JC Annotated Anodyne CCN1CCC[C@@H]1CCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000194995805 JC Annotated Mild CCN1CCC[C@H]1CCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000194995819 JC Annotated Mild COC(=O)[C@@H](CCSC)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@H]2COC(N)=O ZINC000195031249 JC Annotated Mild COC(=O)[C@H](CCSC)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@H]2COC(N)=O ZINC000195031259 JC Annotated Mild C=C(C(=O)OC)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000195063865 JC Annotated Mild C=C(C(=O)OC)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000195063884 JC Annotated Mild C=C(C(=O)OC)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000195063905 JC Annotated Mild COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000195074188 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000195074206 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H]3OC[C@H]2O)cc1 ZINC000195074225 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000195074243 JC Annotated Anodyne CC[C@H](NC(=O)[C@H](CC1CCCCC1)N1CC[C@](NC(=O)[n+]2ccncc2)(C(C)C)C1=O)B(O)O ZINC000195094942 JC Annotated Reactive CC1=C2C[C@H]3Cc4c(CO)oc(-c5ccc(B(O)O)cc5)c4C3=C2Oc2cc(B(O)O)ccc21 ZINC000195277628 JC Annotated Reactive OB(O)c1ccc[n+](Cc2c3ccccc3c(C[n+]3cccc(B(O)O)c3)c3ccccc23)c1 ZINC000195283613 JC Annotated Reactive C=CCn1c(=O)n([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21 ZINC000195286951 JC Annotated Reactive C=CCn1c(=O)n([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21 ZINC000195286962 JC Annotated Reactive C=CCn1c(=O)n([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21 ZINC000195286973 JC Annotated Reactive C=CCn1c(=O)n([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21 ZINC000195286983 JC Annotated Reactive O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@H]1[C@@H](O)[C@]3(C=C(Br)[C@@H]1O)CCN2 ZINC000195338678 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@@H]1[C@H](O)C(Br)=C[C@]3(CCN2)[C@@H]1O ZINC000195338686 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@@H]1[C@@H](O)[C@]3(C=C(Br)[C@@H]1O)CCN2 ZINC000195338693 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@H]1[C@H](O)C(Br)=C[C@]3(CCN2)[C@@H]1O ZINC000195338698 JC Annotated Mild C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000195346006 JC Annotated Mild Oc1ccc(N[C@@]23c4cc(O)ccc4N[C@@]4(CO[C@H]5[C@H]4OC[C@H]5O)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000195354545 JC Annotated Anodyne Oc1ccc(N[C@@]23c4cc(O)ccc4N[C@@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000195354554 JC Annotated Anodyne Oc1ccc(N[C@@]23c4cc(O)ccc4N[C@@]4(CO[C@@H]5[C@H]4OC[C@H]5O)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000195354560 JC Annotated Anodyne Oc1ccc(N[C@@]23c4cc(O)ccc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000195354566 JC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)N2CCNC2=O)C3=N1 ZINC000195374355 JC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)N2CCNC2=O)C3=N1 ZINC000195374364 JC Annotated Anodyne COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@H]3[C@@H]4C[C@@]5(CCN5C(=O)C4=O)[C@H]2[C@H]31 ZINC000195442383 JC Annotated Anodyne COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@H]3[C@@H]4C[C@@]5(CCN5C(=O)C4=O)[C@@H]2[C@H]31 ZINC000195442391 JC Annotated Anodyne COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@H]3[C@@H]4C[C@@]5(CCN5C(=O)C4=O)[C@H]2[C@@H]31 ZINC000195442397 JC Annotated Anodyne COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@H]3[C@@H]4C[C@@]5(CCN5C(=O)C4=O)[C@@H]2[C@@H]31 ZINC000195442403 JC Annotated Anodyne O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)CC2)cc1 ZINC000195453448 JC Annotated Anodyne O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)CC2)cc1 ZINC000195453452 JC Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000195477524 JC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000195477528 JC Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@]23[C@@H]1[C@H]1C[C@]2(C(C(=O)OC)=C1C(=O)OC)[C@@H]1C=C[C@@H]3[C@H]2C(=O)OC(=O)[C@@H]21 ZINC000195496334 JC Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@]23C[C@H]1[C@@H]1C(C(=O)OC)=C(C(=O)OC)[C@@]12[C@@H]1C=C[C@@H]3[C@H]2C(=O)OC(=O)[C@@H]21 ZINC000195496338 JC Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@]23C[C@H]1[C@@H]1C(C(=O)OC)=C(C(=O)OC)[C@@]12[C@@H]1C=C[C@@H]3[C@H]2C(=O)OC(=O)[C@@H]21 ZINC000195496342 JC Annotated Reactive COC(=O)C[C@@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@H]1/C=C/c1ccccc1 ZINC000195498442 JC Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000198659426 JC Annotated Mild COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(O)c1O ZINC000198754328 JC Annotated Clean CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O ZINC000198797040 JC Annotated Anodyne COCCN1CCN(c2cc(F)ccc2CNC(=O)c2nc([C@@H]3CCOC3)n(C)c(=O)c2O)C1=O ZINC000198797112 JC Annotated Anodyne COCCN1CCN(c2cc(F)ccc2CNC(=O)c2nc([C@H]3CCOC3)n(C)c(=O)c2O)C1=O ZINC000198797127 JC Annotated Anodyne CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc([C@@H]2CCOC2)n(C)c(=O)c1O ZINC000198851581 JC Annotated Anodyne CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O ZINC000198851596 JC Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O ZINC000199200459 JC Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O ZINC000199200470 JC Annotated Anodyne Cc1cccc(C)c1NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCCN1CCOCC1 ZINC000199237429 JC Annotated Anodyne Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCCN1CCOCC1 ZINC000199237443 JC Annotated Anodyne Cc1sc2ncn(CC(=O)N3CCN(C)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 ZINC000002457590 JC Annotated Anodyne Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 ZINC000002494413 JC Annotated Anodyne CCCCNC(=O)C[C@H]1SC(N[C@@H](c2ccc(OC)cc2)c2c(O)[nH]c(=O)[nH]c2=O)=NC1=O ZINC000020135093 JC Annotated Anodyne CCCCNC(=O)C[C@H]1SC(N[C@H](c2ccc(OC)cc2)c2c(O)[nH]c(=O)[nH]c2=O)=NC1=O ZINC000020135099 JC Annotated Anodyne CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000020378918 JC Annotated Anodyne COC(=O)C[C@@H]1O[C@@]2(O[C@@H](C)C[C@H](OC(C)=O)[C@@H]2O)C2=C(C(=O)c3cccc(O)c3C2=O)[C@@H]1O ZINC000200015633 JC Annotated Mild OC[C@H]1O[C@H]2O[C@H]3CCC(c4ccc(O)c(O)c4)(c4ccc(O)c(O)c4)O[C@@H]3O[C@@H]2[C@@H](O)[C@@H]1O ZINC000200466823 JC Annotated Clean O=C1N=c2ccc(S(=O)(=O)NCc3cccnc3)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000200774846 JC Annotated Bother CC(C)NS(=O)(=O)c1ccc2c(c1)=C(NNc1ccccc1C(=O)NCc1ccco1)C(=O)N=2 ZINC000200776064 JC Annotated Anodyne O=C1N=c2ccc(S(=O)(=O)NCc3ccncc3)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000200776340 JC Annotated Bother O=C1N=c2ccc(S(=O)(=O)NCc3ccccn3)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000200776923 JC Annotated Bother COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000200814955 JC Annotated Bother COC(=O)c1cn(-c2ccc(-c3noc4c3C(=O)N(CC(=O)N3CCOCC3)CC4)cc2)nn1 ZINC000201487131 JC Annotated Anodyne COCc1cn(-c2cccc(-c3noc4c3C(=O)N(CC(=O)N3CCOCC3)CC4)c2)nn1 ZINC000201487182 JC Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000201775695 JC Annotated Anodyne CC(C)NC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000202892087 JC Annotated Anodyne CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2C[C@@H]2OC2(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CO2 ZINC000203193299 JC Annotated Anodyne CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2C[C@H]2OC2(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CO2 ZINC000203193658 JC Annotated Anodyne CC1(C)OB(c2ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc2)OC1(C)C ZINC000203379179 JC Annotated Mild COc1ccc(C[N+]2=C(N)N[C@@]3(C=C(C)Cn4c(=O)n(-c5ccccc5)c(=O)n43)C2)c(OC)c1 ZINC000203471312 JC Annotated Anodyne COc1ccc(C[N+]2=C(N)NC3=C(C)Cn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C2)c(OC)c1 ZINC000203471334 JC Annotated Anodyne COc1ccc(C[N+]2=C(N)NC3=C(C)Cn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3C2)c(OC)c1 ZINC000203471337 JC Annotated Anodyne CN(C)Cc1cn(-c2ccc(-c3noc4c3C(=O)N(CC(=O)N3CCOCC3)CC4)cc2)nn1 ZINC000203474318 JC Annotated Anodyne CN(C)Cc1cn(-c2cccc(-c3noc4c3C(=O)N(CC(=O)N3CCOCC3)CC4)c2)nn1 ZINC000203474373 JC Annotated Anodyne CC(C)[C@@]1(O)CC2=C([C@H](O)C1)[C@@]1(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC(C)(C)[C@@H]1CC2=O ZINC000203527991 JC Annotated Mild COc1ccc(-c2cc3c(N[C@@H]4CN(S(C)(=O)=O)C[C@@H]4OC)c(C(N)=O)cnn3c2)cn1 ZINC000203806759 JC Annotated Anodyne C[C@@H]1[C@H]2CN(S(C)(=O)=O)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnc(N)nc3)cc12 ZINC000203818745 JC Annotated Anodyne Cc1sc2ncn(CC(=O)N3CCN(C)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1 ZINC000020848126 JC Annotated Anodyne CCOC(=O)CCNC(=O)C1=COC2=NC(=O)N(Cc3ccc(S(C)(=O)=O)cc3)CCN12 ZINC000205233307 JC Annotated Anodyne COc1cc(O)cc([C@H](OC)[C@@H](CO)Oc2c(OC)cc([C@@H](O)[C@H](O)CO)cc2OC)c1 ZINC000205667306 JC Annotated Anodyne COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Br ZINC000205699786 JC Annotated Reactive COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Br ZINC000205699801 JC Annotated Reactive COC(=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Br ZINC000205699820 JC Annotated Reactive COC(=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Br ZINC000205699836 JC Annotated Reactive COC(=O)CN(C[C@](C)(NCCC(C)C)c1nnnn1-c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000205857733 JC Annotated Anodyne COC(=O)CN(C[C@@](C)(NCCC(C)C)c1nnnn1-c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000205857754 JC Annotated Anodyne CCCCn1nnnc1[C@@](C)(CN(CC(=O)OC)S(C)(=O)=O)NCc1ccc2c(c1)OCO2 ZINC000205857779 JC Annotated Anodyne CCCCn1nnnc1[C@](C)(CN(CC(=O)OC)S(C)(=O)=O)NCc1ccc2c(c1)OCO2 ZINC000205857799 JC Annotated Anodyne O=C(N[C@@H](CO)C(=O)O)c1cc2c([nH]c3ccc(O)cc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1 ZINC000205940177 JC Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Cc1ccccn1 ZINC000206064356 JC Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(Br)c3=O)[C@@H]2N1C(=O)Cc1cccnc1 ZINC000206064548 JC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccco2)C(=O)c2nc3nc(C)cc(C)n3n2)[C@H]1N ZINC000206785223 JC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccco2)C(=O)c2nc3nc(C)cc(C)n3n2)[C@@H]1N ZINC000206785267 JC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@H](N(Cc2ccco2)C(=O)c2nc3nc(C)cc(C)n3n2)[C@H]1N ZINC000206785308 JC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@H](N(Cc2ccco2)C(=O)c2nc3nc(C)cc(C)n3n2)[C@@H]1N ZINC000206785350 JC Annotated Anodyne CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@]3(C)O)[C@@]12C ZINC000206845702 JC Annotated Anodyne Cc1ccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(C)[C@H]3N)nnc2N2CCOCC2)cc1 ZINC000206884937 JC Annotated Anodyne Cc1ccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(C)[C@H]3N)nnc2N2CCOCC2)cc1 ZINC000206884980 JC Annotated Anodyne Cc1ccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(C)[C@@H]3N)nnc2N2CCOCC2)cc1 ZINC000206885025 JC Annotated Anodyne Cc1ccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N)nnc2N2CCOCC2)cc1 ZINC000206885070 JC Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2C[C@H](S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CN[C@@H]21 ZINC000206927458 JC Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2C[C@H](S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CN[C@H]21 ZINC000206927499 JC Annotated Anodyne C[C@]1(O)NC(=O)[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@@H]32)n2c1nc1ccccc1c2=O ZINC000207013513 JC Annotated Anodyne N[C@H]1[C@@H](C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)C(=O)NC(=O)N1C1CC1 ZINC000207609267 JC Annotated Anodyne N[C@H]1[C@H](C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)C(=O)NC(=O)N1C1CC1 ZINC000207609311 JC Annotated Anodyne N[C@@H]1[C@@H](C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)C(=O)NC(=O)N1C1CC1 ZINC000207609356 JC Annotated Anodyne N[C@@H]1[C@H](C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)C(=O)NC(=O)N1C1CC1 ZINC000207609393 JC Annotated Anodyne CC(C)Cn1c(SCC(=O)[C@H]2C(=O)NC(=O)N(C3CC3)[C@H]2N)nnc1N1CCOCC1 ZINC000207850769 JC Annotated Anodyne CC(C)Cn1c(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@H]2N)nnc1N1CCOCC1 ZINC000207850810 JC Annotated Anodyne CC(C)Cn1c(SCC(=O)[C@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)nnc1N1CCOCC1 ZINC000207850849 JC Annotated Anodyne CC(C)Cn1c(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)nnc1N1CCOCC1 ZINC000207850875 JC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(C)[C@H]3N)nnc2N2CCOCC2)c1 ZINC000208710239 JC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(C)[C@H]3N)nnc2N2CCOCC2)c1 ZINC000208710273 JC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(C)[C@@H]3N)nnc2N2CCOCC2)c1 ZINC000208710306 JC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N)nnc2N2CCOCC2)c1 ZINC000208710343 JC Annotated Anodyne CCc1ccccc1-n1c(SCC(=O)[C@H]2C(=O)NC(=O)N(C)[C@H]2N)nnc1N1CCOCC1 ZINC000208710492 JC Annotated Anodyne CCc1ccccc1-n1c(SCC(=O)[C@@H]2C(=O)NC(=O)N(C)[C@H]2N)nnc1N1CCOCC1 ZINC000208710529 JC Annotated Anodyne CCc1ccccc1-n1c(SCC(=O)[C@H]2C(=O)NC(=O)N(C)[C@@H]2N)nnc1N1CCOCC1 ZINC000208710564 JC Annotated Anodyne CCc1ccccc1-n1c(SCC(=O)[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N)nnc1N1CCOCC1 ZINC000208710597 JC Annotated Anodyne O=C1OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3ccc(O)c(O)c3)oc3c(O)ccc1c23 ZINC000211530707 JC Annotated Clean C=C1C[C@](O)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C ZINC000212538766 JC Annotated Mild CCCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@H]1C(=O)NC(=O)N(CCC)[C@H]1N ZINC000215452826 JC Annotated Anodyne CCCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@@H]1C(=O)NC(=O)N(CCC)[C@H]1N ZINC000215452874 JC Annotated Anodyne CCCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@H]1C(=O)NC(=O)N(CCC)[C@@H]1N ZINC000215452919 JC Annotated Anodyne CCCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@@H]1C(=O)NC(=O)N(CCC)[C@@H]1N ZINC000215452967 JC Annotated Anodyne CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NCCN1CCOCC1 ZINC000215744163 JC Annotated Mild CN1CC[C@@H](NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 ZINC000215744516 JC Annotated Mild CN1CC[C@H](NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 ZINC000215744562 JC Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@@](C)(O)c3noc(C)n3)cc1-2 ZINC000215745158 JC Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCC4COC4)n2CCO3)no1 ZINC000215750442 JC Annotated Mild CC(=O)N1CCN(Cc2c(C(N)=O)nc3n2CCOc2ccc(C#CC(C)(C)O)cc2-3)CC1 ZINC000215753179 JC Annotated Mild CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2CN2CCCC2)C1=O ZINC000215762409 JC Annotated Mild CC(C)NC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000215763092 JC Annotated Mild C[C@](O)(C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1)CO ZINC000215767771 JC Annotated Mild C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1)CO ZINC000215767814 JC Annotated Mild C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]12 ZINC000216618654 JC Annotated Anodyne CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](O)(C(F)(F)F)CO3)C1=O ZINC000219413443 JC Annotated Mild CN1CCN(CCNC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)CC1 ZINC000219432169 JC Annotated Mild CN1CC[C@@H](CNC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 ZINC000219457564 JC Annotated Mild CN1CC[C@H](CNC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 ZINC000219457648 JC Annotated Mild Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C(=O)NCC#N)no1 ZINC000219461238 JC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)(F)F)c2[C@](C)(O)CO3)C1=O ZINC000219462216 JC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)(F)F)c2[C@@](C)(O)CO3)C1=O ZINC000219480505 JC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CC4)n2C2CC3C2)C1=O ZINC000219512378 JC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](O)(C(F)(F)F)CO3)C1=O ZINC000219543516 JC Annotated Mild O=C1CN(CC#Cc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)C(=O)N1 ZINC000220240321 JC Annotated Mild O=C1CN(CC#Cc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)C(=O)N1 ZINC000220240385 JC Annotated Mild CN(C)S(=O)(=O)Oc1ccc([Si](C)(C)c2ccc(OS(=O)(=O)N(C)C)cc2)cc1 ZINC000221632738 JC Annotated Anodyne COc1ccc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1OC ZINC000222157820 JC Annotated Anodyne COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)C[C@H](O)[C@H](O)[C@]21C ZINC000222163358 JC Annotated Anodyne CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3COC3)cc2)cc1 ZINC000222436931 JC Annotated Mild CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC)C3)cc2)cc1 ZINC000222442843 JC Annotated Mild CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@H](O)CSc4nnnn4C)CC3)cc21 ZINC000222884129 JC Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@@H](O)CSc4nnnn4C)CC3)cc21 ZINC000222884200 JC Annotated Anodyne NCCCCCCSc1nc2c(=O)nc(N)[nH]c2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O ZINC000230541758 JC Annotated Anodyne in-vitro COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ncc(Cl)c5[nH]ncc45)[C@H](O)C3)c2n1 ZINC000230564270 JC Annotated Anodyne COC(=O)[C@@H]1C[C@@]23C(=O)N4C[C@@H](CC5=C2[C@]1(O)CCC5=O)[C@]3(COC(C)=O)CCC(=O)[C@H](C)C4 ZINC000238730709 JC Annotated Mild COC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC ZINC000238731139 JC Annotated Anodyne C=C1CC[C@H]2[C@@](C)(C[C@H](O)C[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O ZINC000238731142 JC Annotated Mild COc1cc(CCCO)cc(O[C@H](CO)[C@H](O)c2ccc(OC(CO)CO)c(OC)c2)c1 ZINC000238731161 JC Annotated Anodyne COc1cc(CCCO)cc(O[C@H](CO)[C@H](O)c2cc(OC)c(OC(CO)CO)c(OC)c2)c1 ZINC000238733151 JC Annotated Anodyne C/C=C(\CO)C(=O)OC[C@@]1(O)C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]21 ZINC000238733385 JC Annotated Anodyne C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238733819 JC Annotated Mild C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)CC[C@H]2C(=O)c4c(O)cccc4C(=O)[C@]23O)CC[C@@H]1O ZINC000238734052 JC Annotated Clean CC(=O)N[C@@H](CC(=N)O)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000238734517 JC Annotated Anodyne COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)[C@](C)(CO)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1 ZINC000238734692 JC Annotated Reactive COC(=O)[C@@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CC[C@H](O)[C@]21C ZINC000238735153 JC Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(C[C@H](O)CO)cc2OC)cc(OC)c1O ZINC000238735160 JC Annotated Anodyne COc1c(O)cc2c(O)c3c(O)c(OC)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3c(O)c2c1O ZINC000238735493 JC Annotated Bother COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000238735638 JC Annotated Bother C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]12 ZINC000238735971 JC Annotated Mild C[C@@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3C2)[C@H](O)[C@H](O)[C@H]1O ZINC000238736862 JC Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(O)CC(C)=O)C(=O)c1c(ccc(O)c1O)C3=O ZINC000238737371 JC Annotated Clean COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4[C@@H]5C[C@H](O)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 ZINC000238737514 JC Annotated Anodyne C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 ZINC000238737586 JC Annotated Mild CC(=O)O[C@@H](C)[C@@]1(O)C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O ZINC000238737802 JC Annotated Mild C=C1C[C@](O)([C@@H](O)C(=O)N[C@H](OC)[C@@H]2O[C@H](C[C@@H](COC)OC)C(C)(C)C[C@H]2O)O[C@H](C)[C@@H]1C ZINC000238738249 JC Annotated Mild COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@H]21 ZINC000238738569 JC Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 ZINC000238738644 JC Annotated Reactive C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](OC(C)=O)[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@H]12 ZINC000238738801 JC Annotated Mild COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](OC)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000238739058 JC Annotated Bother CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@H]1O ZINC000238739532 JC Annotated Clean Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](O)[C@H](O)C4 ZINC000238740115 JC Annotated Clean C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C=C[C@@]2(C)O ZINC000238740190 JC 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)N3Cc4cc5ccccc5nc4[C@H]3C[C@H]21 ZINC000238741395 JC Annotated Mild COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C2=O ZINC000238741586 JC Annotated Clean C/C=C(/C=O)[C@@H](CC(=O)O)C[C@@H]1OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O1 ZINC000238742241 JC Annotated Reactive COc1c(O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4 ZINC000238742861 JC Annotated Bother CC(C)CC/C=C/C(=O)N[C@@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000238742969 JC Annotated Anodyne COC[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC ZINC000238743247 JC Annotated Anodyne COc1cc(C(=O)O[C@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O ZINC000238743261 JC Annotated Anodyne C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cccc14 ZINC000238743407 JC Annotated Anodyne C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](C)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O ZINC000238743948 JC Annotated Anodyne COc1cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc(c1O)c2c34 ZINC000238744502 JC Annotated Bother C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 ZINC000238744536 JC Annotated Mild CC1=C2[C@@H](CC3=C(CC[C@@H]4[C@](C)(CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@@]34C)[C@H]2O)OC1=O ZINC000238744828 JC Annotated Anodyne C=C1[C@H](C)[C@H](C)O[C@H](O)[C@@H]1[C@@H](O)C(=O)N[C@H](OC)[C@@H]1O[C@H](C[C@@H](COC)OC)C(C)(C)C[C@H]1O ZINC000238745145 JC Annotated Mild COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238746553 JC Annotated Anodyne C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)COC(C)=O ZINC000238747540 JC Annotated Reactive CC(C)(O)[C@H](COc1c2ccoc2cc2oc(=O)ccc12)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1 ZINC000238748305 JC Annotated Anodyne C/C(=C\CO)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238748456 JC Annotated Clean C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O ZINC000238749385 JC Annotated Mild CC(=O)OCC1=C2[C@H](OC(=O)/C=C(/C)COC(C)=O)C[C@@H](C)C(=O)CC(=O)[C@@]3(C)O[C@@H]3[C@@H]2OC1=O ZINC000238749561 JC Annotated Anodyne C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238749651 JC Annotated Mild CC(=O)OCC1=C2[C@@H](OC(=O)/C=C(/C)COC(C)=O)C[C@H](C)C(=O)CC(=O)[C@@]3(C)O[C@@H]3[C@H]2OC1=O ZINC000238750211 JC Annotated Anodyne COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000238750279 JC Annotated Anodyne COC(=O)C[C@H]1CC2=C(C(=O)c3c(O)c4c(c(O)c3C2=O)[C@H]2C[C@H](O)[C@]4(O)[C@@H](C)O2)[C@H](C)O1 ZINC000238751133 JC Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@H](c2c(O)cc(C)c3c(=O)cc(CC(C)=O)oc23)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238752050 JC Annotated Anodyne COc1c(O)cc2c(=O)oc3c(OC)c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000238752073 JC Annotated Bother CCCC(=O)O[C@@H]1C=C2N3C(=O)[C@@H]4C[C@]56C(=C[C@@H](OC(C)=O)[C@@H]7O[C@@H]75)N4C(=O)[C@@H]3C[C@@]26[C@H]2O[C@@H]12 ZINC000238752367 JC Annotated Anodyne COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000238752773 JC Annotated Anodyne CC(=O)OCC1=C2[C@@H](OC(=O)/C=C(/C)CO)C[C@H](C)C(=O)CC(=O)[C@@]3(C)O[C@@H]3[C@H]2OC1=O ZINC000238753411 JC Annotated Anodyne COc1ccc([C@@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC ZINC000238753600 JC Annotated Reactive Cc1cc(O)c2c3c1C(=O)[C@]1(O)C[C@@]3(COC2=O)[C@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@H]3O ZINC000238754174 JC Annotated Anodyne CCCC(=O)O[C@H]1C=C2N3C(=O)[C@@H]4C[C@]56C(=C[C@H](OC(=O)CCC)[C@@H]7O[C@@H]75)N4C(=O)[C@@H]3C[C@@]26[C@H]2O[C@@H]12 ZINC000238755259 JC Annotated Anodyne CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000238755711 JC Annotated Clean CC(=O)OCC1=C2/C(=C\[C@@]3(C)O[C@](O)(C[C@@H]3O)[C@@H](C)C[C@@H]2OC(=O)/C=C(/C)COC(C)=O)OC1=O ZINC000238755850 JC Annotated Anodyne O=C1C=C(CC[C@H]2CCC[C@@H]3C(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CCC[C@@H]32)CO1 ZINC000238756000 JC Annotated Anodyne CC(C)C[C@@](O)(C(=O)O[C@](CC(C)C)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O)[C@H](C)O ZINC000238756719 JC Annotated Anodyne COC1=CC(=O)C2=C(C1=O)[C@@H](O)[C@@H]1O[C@@]3(CCc4cc5cc(C)oc(=O)c5c(O)c4O3)[C@@H](O)C1=C2O ZINC000238756894 JC Annotated Mild CC(=O)OCC1=C2[C@@H](OC(=O)/C=C(/C)COC(C)=O)C[C@H](C)C(=O)C[C@H](O)[C@@]3(C)O[C@H]3[C@H]2OC1=O ZINC000238757740 JC Annotated Anodyne COc1cc(C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O ZINC000238757800 JC Annotated Anodyne C[C@H](CCC[C@]1(C)[C@H]2CC[C@]1(C)[C@H](O)C2)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238757876 JC Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC ZINC000238758184 JC Annotated Anodyne COc1c(Cl)cc2c(c1OC)N(C)[C@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@@H](O)[C@@]21O ZINC000238758751 JC Annotated Reactive CC(C)(O)[C@H](COc1c2occc2cc2ccc(=O)oc12)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1 ZINC000238758811 JC Annotated Anodyne CO[C@@H]1O[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12 ZINC000238758933 JC Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(/CO)C[C@@H](O)/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 ZINC000238758951 JC Annotated Mild COc1cc(C(=O)O[C@@H]2[C@@H](O)[C@H](CO)C[C@@H]3c4c(cc(O)c(O)c4O)C(=O)O[C@H]32)cc(OC)c1O ZINC000238758959 JC Annotated Clean COc1cc(C(=O)O[C@@H]2[C@@H](O)[C@H](CO)C[C@@H]3c4c(cc(O)c(O)c4O)C(=O)O[C@H]32)cc(O)c1O ZINC000238758974 JC Annotated Clean CC1=C2C(=O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1CC3 ZINC000238759164 JC Annotated Mild C[C@H]1O[C@H](CC(=O)O)[C@H](O)C2=C1C(=O)c1ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c(O)c1C2=O ZINC000238759232 JC Annotated Mild COc1cc(C[C@@H](CO)c2cc(/C=C\CO)cc(OC)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238759235 JC Annotated Anodyne COc1cc(C[C@@H](CO)c2cc(/C=C/CO)cc(OC)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238759247 JC Annotated Anodyne COc1cc(C[C@H](CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)ccc1O ZINC000238759536 JC Annotated Anodyne COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]2O ZINC000238760176 JC Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(C[C@H](O)CO)cc2OC)cc(OC)c1O ZINC000238760494 JC Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@@H]12 ZINC000238760496 JC Annotated Mild CO[C@H]1O[C@@H](O[C@H]2OC=C(C(=O)O)[C@@H]3CC=C(COC(=O)c4ccccc4)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238760582 JC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 ZINC000238760984 JC Annotated Reactive CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)C=C(C)C)[C@@H]12)C(C)(C)O ZINC000238761484 JC Annotated Bother CC1=C2[C@@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1CC3 ZINC000238762085 JC Annotated Anodyne C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3CC[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 ZINC000238762208 JC Annotated Mild C=C(C(=O)OC)[C@H]1[C@H](OC(C)=O)[C@@]2(O)C(C)=CC(=O)C2=C(C)[C@@H](OC(=O)[C@@]2(C)O[C@@H]2C)[C@@H]1O ZINC000238762248 JC Annotated Mild CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@]4(O)CO[C@@H]5O[C@H]2[C@@H]3[C@]5(O)[C@H]4O)C1=O ZINC000238762764 JC Annotated Anodyne C=C(C)[C@@]12C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@H](O)[C@]1(C)[C@@H](O)C[C@H](O)[C@@]3(OC(C)=O)CO[C@H]2[C@H]31 ZINC000238762842 JC Annotated Mild C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)[C@@]24O[C@]2(C3=O)[C@@H]2OC(=O)C[C@@H]2O[C@@H]4C)C[C@@H](N(C)C)[C@@H]1O ZINC000238763117 JC Annotated Clean O=C(OC[C@H]1O[C@@H](O[C@H]2CCC(=O)c3ccc(O)cc32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238763139 JC Annotated Clean CC(C)[C@@]1(O)CC(=O)O[C@H](C)[C@](O)(C(C)C)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 ZINC000238763254 JC Annotated Bother CC[C@H](C)[C@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 ZINC000238764008 JC Annotated Bother CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238764275 JC Annotated Mild C#[N+]C(C(=O)O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)[C@@H]([N+]#C)C(C)C)=C(C)C ZINC000238764320 JC Annotated Mild CC(=O)OCC1=C2[C@@H](OC(=O)/C=C(/C)COC(C)=O)C[C@H](C)C(=O)C[C@H](O)[C@@]3(C)O[C@@H]3[C@H]2OC1=O ZINC000238764703 JC Annotated Anodyne CC(=O)OC[C@H]1O[C@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238765020 JC Annotated Clean O=C(CCc1ccc(O)c(O)c1)C[C@@H](CCc1ccc(O)c(O)c1)OC[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000238765558 JC Annotated Clean CC[C@H](C)[C@@H](NC(=O)CN1C=C2C(=O)c3c(O)cc(OC)cc3C=C2C[C@]1(O)CO)C(=O)O ZINC000238765563 JC Annotated Mild COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000238766132 JC Annotated Anodyne CCC[C@@H](OC(C)=O)C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H](/C=C\C(=O)O)OC(C)=O ZINC000238766549 JC Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 ZINC000238766670 JC Annotated Mild OC[C@H]1O[C@H]2O[C@@H]3Cc4c(Cl)cc(O)cc4[C@H]4c5cc(O)c(O)c(O)c5[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)[C@@H]34 ZINC000238766784 JC Annotated Clean CC(=O)O[C@@H]1C=C[C@H]2C(=O)OC[C@]23CC[C@@H]2C(=O)O[C@@H](C4=C[C@@H](O)OC4=O)[C@H](OC(C)=O)[C@]2(C)[C@@H]13 ZINC000238766831 JC Annotated Anodyne C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[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 ZINC000238766909 JC Annotated Mild C[C@@H]1O[C@@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238767009 JC Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)n3c4c(c5ccccc53)CCN[C@@H]4C[C@H]21 ZINC000238767629 JC Annotated Mild CC(=O)OCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@@H]32)[C@H]1O ZINC000238768177 JC Annotated Anodyne CC(=O)O[C@@]1(C)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)Cl)C[C@H]1C)[C@]23O ZINC000238768439 JC Annotated Reactive COc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c2c34 ZINC000238768706 JC Annotated Clean C=C1C[C@H](OC(=O)[C@H](CCl)OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@]2(O)CO ZINC000238769810 JC Annotated Reactive CC[C@H](C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 ZINC000238770177 JC Annotated Anodyne CO[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238770610 JC Annotated Clean COc1cc2c(=O)oc3c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34 ZINC000238771043 JC Annotated Bother COC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)[C@@H](OC)[C@@H](COC)OC ZINC000238771109 JC Annotated Anodyne COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000238771353 JC Annotated Anodyne COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000238771614 JC Annotated Anodyne C/C(=C\CO)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O ZINC000238772030 JC Annotated Clean C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CCC1=CCOC1=O ZINC000238772337 JC Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2OC)/C=C\NC(=O)[C@H]([C@@](C)(O)CC)NC1=O ZINC000238772638 JC Annotated Anodyne O=C(OC[C@H]1O[C@@H](O[C@H]2CCC(=O)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238772782 JC Annotated Clean COCC1=C2[C@@H](OC(=O)C(C)C)C[C@@](C)(OC(C)=O)[C@@]3(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC1=O ZINC000238773022 JC Annotated Anodyne CC[C@H](C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 ZINC000238773436 JC Annotated Anodyne C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@@H]1C[C@]21O[C@H]2C=C(C(=O)OC)C[C@@H](O)[C@@H]2OC1=O ZINC000238773773 JC Annotated Mild COc1c(Cl)cc2c(c1OC)N(C)[C@@H]1N3C(=O)[C@H]4CSS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O ZINC000238773957 JC Annotated Reactive COc1cc(O)cc2c1C(=O)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](c1cc(O)c(OC)c(O)c1)O2 ZINC000238774146 JC Annotated Anodyne O=C(/C=C/Cc1ccc(O)c(O)c1)OCc1ccc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000238774411 JC Annotated Clean CC(C)=C[C@@H]1C/C(=C/CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1 ZINC000238775214 JC Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O ZINC000238775416 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)C=C[C@]1(O)CC=C(C)[C@H]21 ZINC000238775577 JC Annotated Mild O=C1N[C@H]2[C@@H]3NC(=O)[C@H]4Cc5cn(c6ccccc56)-n5cc(c6ccccc65)C[C@@H]1N[C@@H]2[C@@H]3N4 ZINC000238775805 JC Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@@]1(C)O[C@@H]21 ZINC000238776357 JC Annotated Mild C=C(C(=O)OC/C(=C\CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)CO ZINC000238776799 JC Annotated Mild COc1cc2oc3cc(O)c(O)cc3c(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000238777171 JC Annotated Clean COc1cc2c(cc1OC)[C@@]13CCN(C)C[C@@]45O[C@H]4CO[C@H]4CC(=O)N2[C@H]1[C@H]4[C@@]5(O)CC3=O ZINC000238777199 JC Annotated Anodyne C=C(CO)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238777294 JC Annotated Mild COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238777517 JC Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](Oc2cc3oc(C)cc(=O)c3c(O)c2C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000238777965 JC Annotated Anodyne CC(=O)O[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)CC(C)(C)O)[C@@H]12)C(C)(C)O ZINC000238777970 JC Annotated Anodyne C=C(C(=O)O[C@H]1CC(=C)[C@H](OO)CC/C(COC(C)=O)=C\[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO ZINC000238778325 JC Annotated Reactive COc1c(NC(=O)[C@H]2NCCC[C@@H]2O)ccc2c1[C@@H]1CO[C@H]3[C@H]4C[C@@H](CO)[C@@H]([C@H](C2)N31)N4C ZINC000238778755 JC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 ZINC000238778915 JC Annotated Reactive CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238780139 JC Annotated Clean C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@@H]1C[C@]21O[C@H]2CC(C(=O)OC)=C[C@@H](O)[C@@H]2OC1=O ZINC000238781222 JC Annotated Mild CC(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@@H]2OC(=O)/C(C)=C/CO)OC1=O ZINC000238782618 JC Annotated Anodyne COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000238782715 JC Annotated Anodyne COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000238783039 JC Annotated Anodyne C/C=C1\C(=O)O[C@H]2CC[N+]3(C)CC=C(COC(=O)[C@](C)(OC(C)=O)[C@H](C)[C@H]1OC(C)=O)[C@@]23O ZINC000238783572 JC Annotated Bother CC(=O)OC/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)[C@H]([C@H](C)C(=O)C[C@H]2O)[C@H]2OC(=O)[C@](O)(COC(C)=O)[C@H]12 ZINC000238784073 JC Annotated Anodyne COC(=O)[C@@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000238784280 JC Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)ccoc3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238784365 JC Annotated Anodyne CC(C)=C[C@H]1C/C(=C/CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1 ZINC000238784531 JC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000238784712 JC Annotated Mild COc1cc([C@@H]2Oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(CCCO)cc3[C@H]2CO)ccc1O ZINC000238786179 JC Annotated Anodyne C=C1[C@H]2O[C@@H](O)[C@H]3[C@]1(O)C[C@H](OC(C)=O)[C@@]3(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)O2 ZINC000238786396 JC Annotated Mild OC[C@H]1C[C@H]2O[C@@H]3C[C@H]4c5cc(O)c(O)cc5-c5cc(O)c(O)cc5[C@@H]4O[C@@H]3O[C@@H]2[C@@H](O)[C@@H]1O ZINC000238786704 JC Annotated Clean O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)ccoc3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238786918 JC Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@H](O)CC/C(C)=C/COC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000238786945 JC Annotated Anodyne CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)[C@@](O)(C(C)C)[C@H](C)O)[C@@H]12)[C@H](C)O ZINC000238787050 JC Annotated Bother COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)C[C@H](O)[C@H](O)[C@]21C ZINC000238787051 JC Annotated Anodyne COc1cc(O)cc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238787995 JC Annotated Bother COc1ccc2c3c([nH]c2c1)[C@@H]([C@@H](O)C(C)(C)O)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@@H]3OC ZINC000238788069 JC Annotated Anodyne CO[C@@]12C[C@H]3[C@@H]([C@@H](O)[C@H](OC(C)=O)[C@@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 ZINC000238788267 JC Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@H]3C[C@@H]([C@@H](O)CO)C(=O)O3)[C@H]1CC[C@H](O)[C@]21CO1 ZINC000238788676 JC Annotated Anodyne C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)O)[C@@H]12 ZINC000242543275 JC Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 ZINC000242543276 JC Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@@H](C)[C@@H]12 ZINC000242543277 JC Annotated Anodyne COCCN(C(=O)COC(=O)Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000024770096 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCOCC1 ZINC000247647369 JC Annotated Anodyne C[C@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@@H](CC[C@H](CC(=O)O)C(N)=O)C(=O)O ZINC000253632915 JC Annotated Anodyne C[C@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O ZINC000253632917 JC Annotated Anodyne C[C@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@H](CC[C@H](CC(=O)O)C(N)=O)C(=O)O ZINC000253632918 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H]2OC(C)(C)O[C@H]12 ZINC000253635762 JC Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000253635916 JC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000253635919 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253636177 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253636180 JC Annotated Mild COC(=O)[C@H](CCSC)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O ZINC000253636246 JC Annotated Mild COC(=O)[C@H](CCSC)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000253636248 JC Annotated Mild C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@H](N)[C@H]1O ZINC000253636293 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@H](N)[C@@H]1O ZINC000253636297 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000253636301 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@H]1O ZINC000253636306 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253638321 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253638322 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000253638323 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000253638421 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000253638422 JC Annotated Anodyne COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)cc1 ZINC000253638423 JC Annotated Anodyne O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@H]1[C@@H](O)C(Br)=C[C@@]3(CCN2)[C@H]1O ZINC000253650618 JC Annotated Mild O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)[C@H]1[C@H](O)C(Br)=C[C@@]3(CCN2)[C@H]1O ZINC000253650622 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nn2)cc1 ZINC000253651236 JC Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)nn2)cc1 ZINC000253651239 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253654201 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253654204 JC Annotated Mild Cc1cn([C@@H]2C=C[C@H](CNC(=O)C[C@@]3(C)C[C@H](O)CN3C(=O)OC(C)(C)C)O2)c(O)nc1=O ZINC000253681906 JC Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CNC(=O)C[C@]3(C)C[C@@H](O)CN3C(=O)OC(C)(C)C)O2)c(O)nc1=O ZINC000253681919 JC Annotated Anodyne C[N@]1C2C3(CO)C4[N@](C)C5C(CO)(C1C5(CO)[C@@H](c1ccccc1)C24CO)[C@H]3c1ccccc1 ZINC000253685488 JC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C([N+](=O)[O-])=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 ZINC000253695727 JC Annotated Mild CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253701750 JC Annotated Bother CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253701753 JC Annotated Bother CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253701757 JC Annotated Bother CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253701760 JC Annotated Bother CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(O)nc3=O)O[C@H]12 ZINC000253776793 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3cc(F)c(O)nc3=O)O[C@H]12 ZINC000253776803 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3cc(F)c(O)nc3=O)O[C@@H]12 ZINC000253776812 JC Annotated Anodyne O=C1[C@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000253804897 JC Annotated Anodyne O=C1[C@@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000253804902 JC Annotated Anodyne CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H]4C[C@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253839262 JC Annotated Mild C[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000253977352 JC Annotated Anodyne C[C@@]12CC[C@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000253977358 JC Annotated Anodyne CC(=O)Nc1ccn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 ZINC000254003253 JC Annotated Anodyne CC(=O)Nc1ccn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@H]3O2)c(=O)n1 ZINC000254003260 JC Annotated Anodyne CC(=O)Nc1ccn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 ZINC000254003266 JC Annotated Anodyne CC(=O)Nc1ccn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@H]4CCCN4C(=O)OC(C)(C)C)[C@H]3O2)c(=O)n1 ZINC000254003271 JC Annotated Anodyne C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@@H]1CO ZINC000254010410 JC Annotated Mild CCCC(=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 ZINC000254077182 JC Annotated Anodyne CCCC(=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 ZINC000254077184 JC Annotated Anodyne CCCC(=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 ZINC000254077186 JC Annotated Anodyne O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O ZINC000254078666 JC Annotated Anodyne O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O ZINC000254078667 JC Annotated Anodyne CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)[C@@H]1c1cccs1 ZINC000254081904 JC Annotated Anodyne CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)[C@H]1c1cccs1 ZINC000254081906 JC Annotated Anodyne COc1ccc([C@@H]2C(C#N)=C(S)N([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C)=C2C(C)=O)cc1 ZINC000254134237 JC Annotated Reactive COc1ccc([C@@H]2C(C#N)=C(S)N([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)=C2C(C)=O)cc1 ZINC000254134243 JC Annotated Reactive COc1ccc([C@@H]2C(C#N)=C(S)N([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C(C)=C2C(C)=O)cc1 ZINC000254134245 JC Annotated Reactive COc1ccc([C@@H]2C(C#N)=C(S)N([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)C(C)=C2C(C)=O)cc1 ZINC000254134250 JC Annotated Reactive COC(=O)C[C@]1(O)[C@H](/C=C/c2ccccc2)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@H]1C(=O)OC ZINC000254141605 JC Annotated Anodyne COC(=O)C[C@]1(O)[C@H](/C=C/c2ccccc2)[C@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@H]1C(=O)OC ZINC000254141606 JC Annotated Anodyne COC(=O)C[C@@]1(O)[C@@H](C(=O)OC)[C@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@H]1/C=C/c1ccccc1 ZINC000254141607 JC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@]23C[C@H]1[C@@H]1C(C(=O)OC)=C(C(=O)OC)[C@]12[C@H]1C=C[C@H]3[C@H]2C(=O)OC(=O)[C@@H]12 ZINC000254200490 JC Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@]23C[C@H]1[C@@H]1C(C(=O)OC)=C(C(=O)OC)[C@]12[C@H]1C=C[C@H]3[C@H]2C(=O)OC(=O)[C@H]12 ZINC000254200491 JC Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@]23C[C@H]1[C@@H]1C(C(=O)OC)=C(C(=O)OC)[C@]12[C@H]1C=C[C@H]3[C@@H]2C(=O)OC(=O)[C@@H]21 ZINC000254200493 JC Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@]23C[C@H]1[C@@H]1C(C(=O)OC)=C(C(=O)OC)[C@]12[C@H]1C=C[C@H]3[C@@H]2C(=O)OC(=O)[C@H]21 ZINC000254200494 JC Annotated Reactive CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)Cl)C[C@@H]1C)C2=O ZINC000254201704 JC Annotated Reactive CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)Cl)C[C@H]1C)C2=O ZINC000254201705 JC Annotated Reactive CSc1nc(O)c2nc(C)c(=O)n([C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2n1 ZINC000254224201 JC Annotated Anodyne CSc1nc(O)c2nc(C)c(=O)n([C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1 ZINC000254224203 JC Annotated Anodyne CSc1nc(O)c2nc(C)c(=O)n([C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2n1 ZINC000254224205 JC Annotated Anodyne CO/N=C1/[C@H](n2[nH]c(=O)n(-c3ccccc3)c2=O)[C@H]2C=C[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000254239068 JC Annotated Mild COC(=O)Cn1c(=NC(=O)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254623398 JC Annotated Anodyne COC(=O)Cn1c(=NC(=O)[C@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254623403 JC Annotated Anodyne O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000025977664 JC Annotated Anodyne O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000025977673 JC Annotated Anodyne O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025980104 JC Annotated Anodyne O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025980111 JC Annotated Anodyne O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025983770 JC Annotated Anodyne CC1(C)C(=O)[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255191853 JC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@]2(C)CC[C@@H]3C2=C[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@H]3C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255191929 JC Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@@](C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(C)(C)CCC[C@@]34CO)(C2)[C@@H]1O ZINC000255193033 JC Annotated Mild 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@@H](C)C[C@H]32)[C@H]1OC(=O)/C(C)=C\C ZINC000255193320 JC Annotated Mild CC(=O)O[C@H]1[C@H](O)C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@H]2[C@H]1O ZINC000255195880 JC Annotated Anodyne C[C@@]12[C@H](O)C[C@@H]3[C@@]4(COC(=O)[C@@]3(C)[C@H](O)C[C@@H]4O)[C@H]1C(=O)[C@H](O)[C@@]1(C)[C@H](c3ccoc3)C[C@H]3O[C@@]321 ZINC000255196905 JC Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2O ZINC000255196941 JC Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2O ZINC000255196942 JC Annotated Mild C=C1[C@H](O)[C@]23CC[C@H]4C(C)(C)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]4(C)[C@H]2CC[C@H]1[C@H]3O ZINC000255197664 JC Annotated Mild 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CCN1C[C@@H]2CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000255240219 JC Annotated Anodyne CCN1[C@@H]2[C@@H]3[C@H](OC)[C@H]4[C@@]2([C@@H]2CC[C@@]4(CO)[C@H]1O2)[C@@H]1C[C@H]2[C@H](OC)[C@@H]1[C@]3(OC)[C@@H](O)[C@@H]2OC ZINC000255245994 JC Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@@](CC(=O)[C@@H]4C(C)(C)CCC[C@@]34CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(C2)[C@@H]1O ZINC000255247084 JC Annotated Mild C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(O)[C@@H](O)[C@@H](O)[C@@H]1[C@]2(C)O ZINC000255247860 JC Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@]45O[C@@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O ZINC000255247862 JC Annotated Anodyne CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255248057 JC Annotated Anodyne C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O ZINC000255253078 JC Annotated Mild CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 ZINC000255254105 JC Annotated Mild CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@@H](O)[C@]4(C)OC[C@@]23[C@@H]14 ZINC000255254111 JC Annotated Mild C=C1C(=O)[C@]23CC[C@H]1C[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1CC3 ZINC000255257802 JC Annotated Mild C=C1C(=O)[C@]23CC[C@H]1C[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3 ZINC000255257804 JC Annotated Mild C[C@H]1CO[C@@]2(O[C@H]3C(=O)C4=C(CC[C@H]5[C@H]4CC=C4C[C@@H](O)CC(=O)[C@@]45C)[C@H]3[C@@H]2CO)[C@@H](O)[C@@H]1O ZINC000255259636 JC Annotated Mild C[C@@]1([C@H](O)CO)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000255259809 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CCC1=C[C@@](C)([C@@H](O)CO)CC[C@H]12 ZINC000255259810 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]12 ZINC000255259830 JC 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]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 ZINC000255260353 JC Annotated Mild CC1=C2C=C3CC[C@H]4[C@@](C)(CC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4(C)CO)[C@@H]3C[C@H]2OC1=O ZINC000255260556 JC Annotated Anodyne CC1(C)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@H](O)CO)C=C3CC[C@H]12 ZINC000255261345 JC Annotated Anodyne C[C@@]1([C@@H](O)CO)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CCC[C@@]23C)C1 ZINC000255261598 JC Annotated Anodyne C[C@]1([C@H](O)CO)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CCC[C@@]23C)C1 ZINC000255261599 JC Annotated Anodyne C=C[C@]1(C)CC2=CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@H]2[C@H](O)[C@@H]1O ZINC000255261638 JC Annotated Mild C[C@H]1CC[C@@H]2N(C1)C[C@@H]1C[C@@H]3C[C@H]4[C@@H]([C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@]3(O)[C@H](O)[C@H]1[C@]2(C)O ZINC000255262350 JC Annotated Anodyne 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(=O)[C@@H]2C[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3 ZINC000255262645 JC Annotated Mild CO[C@@H]1C[C@H](O)O[C@H](C)[C@@H]1O[C@@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255262756 JC Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@H]1O ZINC000255262757 JC Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@@H](O[C@@H]3[C@@H](C)O[C@H](O)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255262758 JC Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H](O)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255262759 JC Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6O)[C@@H]([C@H](O)[C@H]23)[C@@H]14 ZINC000255263303 JC Annotated Anodyne C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255263304 JC Annotated Mild C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255263305 JC Annotated Mild CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]2(C)[C@H]1O ZINC000255263453 JC Annotated Anodyne C[C@@H](/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO ZINC000255267999 JC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)C(=O)[C@H]24 ZINC000255270261 JC Annotated Anodyne CC1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@](O)(CO)C4 ZINC000255270659 JC Annotated Anodyne CC1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](O)(CO)C4 ZINC000255270660 JC Annotated Anodyne C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(O)C(=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C1 ZINC000255271269 JC Annotated Anodyne 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(OC(C)=O)[C@H]1[C@H]2O ZINC000255272199 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@@H]([C@H](O)C[C@H]12)[C@](C)(O)C3 ZINC000255272469 JC Annotated Anodyne C=C1C[C@@]23CC(=O)[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2[C@@H](O)C[C@@H]1C3 ZINC000255272581 JC Annotated Mild C/C(Cl)=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)[C@H](CC(N)=O)N([C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1=O ZINC000255273858 JC Annotated Mild C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@@]4(C)[C@@]24O[C@H]4[C@@H]1CC3 ZINC000255274498 JC Annotated Mild 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]2OC(C)=O ZINC000255275625 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2C(C)(C)C(=O)C[C@H]3[C@]4(O)[C@@H](OC(C)=O)[C@@]5(C[C@@H]5C)C(=O)[C@H]([C@H]1O)[C@]4(O)[C@]23C ZINC000255276151 JC Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2C(=O)[C@]3(C[C@H]3C)[C@@H](OC(C)=O)[C@@]3(O)[C@H]4CC(=O)C(C)(C)[C@H]1[C@@]4(C)[C@@]23O ZINC000255276154 JC Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2C(=O)[C@]3(C[C@H]3C)[C@@H](OC(C)=O)[C@@]3(O)[C@H]4CC(=O)C(C)(C)[C@@H]1[C@@]4(C)[C@@]23O ZINC000255276157 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)[C@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](/C=C(CO)\C=C/[C@@H](O)[C@]2(C)[C@@H]2O[C@H]12)OC(=O)[C@@H]3C ZINC000255278142 JC Annotated Anodyne C=C1[C@H]2[C@H](O)[C@@H](O)C(C)(C)[C@@]2(O)[C@@H](O)C[C@@]23C[C@](C)(O)[C@@H](CC[C@H]12)[C@@H]3OC(=O)[C@H](C)[C@H](C)O ZINC000255279115 JC Annotated Mild CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H]([C@@H](O)[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000255279192 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H]([C@@H](O)[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000255279212 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 ZINC000255280645 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3 ZINC000255280646 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 ZINC000255280648 JC Annotated Anodyne C[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@]4(O)CO ZINC000255280651 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 ZINC000255281286 JC Annotated Anodyne C[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]21)[C@@](O)(CO)C3 ZINC000255281288 JC Annotated Anodyne CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@@H]2[C@H](O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@@H](OC(C)=O)[C@H](O)[C@@]12C ZINC000255281529 JC Annotated Anodyne CCN1C[C@]2(C)C=C[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](O)[C@@H]32)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O ZINC000255282909 JC Annotated Anodyne CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3CC[C@H]12 ZINC000255284311 JC Annotated Anodyne C[C@@]12[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@H](CO)[C@H](CC[C@H]12)C3 ZINC000255287703 JC Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000255287809 JC Annotated Mild C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000255287810 JC 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@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000255288027 JC Annotated Mild O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O ZINC000257379626 JC Annotated Clean O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O ZINC000257379627 JC Annotated Clean O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000257379628 JC Annotated Clean COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)[C@](C)(CO)C[C@]4(O)C=C(C=O)[C@@]23O)c(O)c1 ZINC000257424178 JC Annotated Reactive COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)[C@](C)(CO)C[C@]4(O)C=C(C=O)[C@]23O)c(O)c1 ZINC000257424179 JC Annotated Reactive COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)[C@](C)(CO)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1 ZINC000257424180 JC Annotated Reactive COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)[C@](C)(CO)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1 ZINC000257424181 JC Annotated Reactive CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@@H]3[C@@H](C)[C@H](O)[C@]4(O)OC[C@@]23[C@@H]4[C@@]2(C)[C@@H](O)[C@@H](O)C=C(C)[C@@H]12 ZINC000257425232 JC Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@@H]3[C@H](C)[C@@H](O)[C@]4(O)OC[C@@]23[C@@H]4[C@@]2(C)[C@@H](O)[C@@H](O)C=C(C)[C@@H]12 ZINC000257425233 JC Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@@H]3[C@H](C)[C@H](O)[C@]4(O)OC[C@@]23[C@@H]4[C@@]2(C)[C@@H](O)[C@@H](O)C=C(C)[C@@H]12 ZINC000257425234 JC Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@@]23[C@@H]4[C@@]2(C)[C@@H](O)[C@@H](O)C=C(C)[C@@H]12 ZINC000257425235 JC Annotated Anodyne CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@@]4(O)CO[C@@H]5O[C@@H]2[C@@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000257439992 JC Annotated Anodyne CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@@]4(O)CO[C@@H]5O[C@@H]2[C@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000257439993 JC Annotated Anodyne CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@@]4(O)CO[C@@H]5O[C@@H]2[C@H]3[C@@]5(O)[C@H]4O)C1=O ZINC000257439994 JC Annotated Anodyne CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@@]4(O)CO[C@@H]5O[C@@H]2[C@@H]3[C@@]5(O)[C@H]4O)C1=O ZINC000257439995 JC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000257484017 JC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000257484018 JC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000257484019 JC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000257484020 JC Annotated Anodyne C=C[C@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)C[C@]23C)C1 ZINC000257502015 JC Annotated Mild C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@](C)(CO[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)C[C@]23C)C1 ZINC000257502016 JC Annotated Mild C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@](C)(CO[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)C[C@]23C)C1 ZINC000257502017 JC Annotated Mild C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)C[C@]23C)C1 ZINC000257502018 JC Annotated Mild CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@@H]3[C@H](O)[C@@H](O)[C@@]4(C)OC[C@]32[C@H]14 ZINC000257503352 JC Annotated Mild CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@@H]3[C@H](O)[C@@H](O)[C@@]4(C)OC[C@]32[C@@H]14 ZINC000257503353 JC Annotated Mild CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@@H]3[C@H](O)[C@H](O)[C@@]4(C)OC[C@]32[C@H]14 ZINC000257503354 JC Annotated Mild CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)[C@@H]3[C@H](O)[C@H](O)[C@@]4(C)OC[C@]32[C@@H]14 ZINC000257503355 JC Annotated Mild O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)OC[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O ZINC000257511007 JC Annotated Clean O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)OC[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000257511008 JC Annotated Clean O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)OC[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O ZINC000257511009 JC Annotated Clean 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@@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O ZINC000257806576 JC 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@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O ZINC000257806577 JC 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@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000257806578 JC 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@@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O ZINC000257806579 JC Annotated Mild Cc1nc(N)sc1C(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCCN(C)C)n2)n1 ZINC000026166787 JC Annotated Anodyne CCOC(=O)CCNC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(=N)NO)cc1)C(=O)N2C ZINC000026168382 JC Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H]2O[C@@H]2COC(C)(C)O[C@H]2[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026183285 JC Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@H]3[C@@H]2O[C@@H]2COC(C)(C)O[C@H]2[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026183290 JC Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H]2O[C@@H]2COC(C)(C)O[C@H]2[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026183295 JC Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@@H]2COC(C)(C)O[C@H]2[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026183300 JC Annotated Mild O=C(O)CS(=O)(=O)CN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O ZINC000026269178 JC Annotated Anodyne O=C(O)CS(=O)(=O)CN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O ZINC000026269185 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(CCS(=O)(=O)O)cc4)cc3)C[C@H]12 ZINC000026277021 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(CS(=O)(=O)O)cc4)cc3)C[C@H]12 ZINC000026277027 JC Annotated Anodyne CCCC[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 ZINC000026293396 JC Annotated Reactive CCCC[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 ZINC000026293401 JC Annotated Reactive CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccc(Br)cc1)S(C)(=O)=O ZINC000026379743 JC Annotated Reactive CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@@H]2[S@@](=O)C1(C)C ZINC000026380925 JC Annotated Anodyne CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@@H]2[S@](=O)C1(C)C ZINC000026380928 JC Annotated Anodyne CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1(C)C ZINC000026382220 JC Annotated Anodyne CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2[S@@](=O)C1(C)C ZINC000026385418 JC Annotated Anodyne CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2[S@](=O)C1(C)C ZINC000026385421 JC Annotated Anodyne CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1(C)C ZINC000026391802 JC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026402010 JC Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026402013 JC Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026402016 JC Annotated Clean C[C@H]1O[C@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026402020 JC Annotated Clean CN1C[C@@H](CC2SCCCS2)O[P@@]1(=O)ON[C@@H]1NC(=O)c2ncn(COCCO)c2N1 ZINC000026473509 JC Annotated Anodyne CN1C[C@H](CC2SCCCS2)O[P@@]1(=O)ON[C@@H]1NC(=O)c2ncn(COCCO)c2N1 ZINC000026473516 JC Annotated Anodyne O=C1[C@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000261083743 JC Annotated Anodyne O=C1[C@@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000261083746 JC Annotated Anodyne N#C[C@H](Cc1ccc(-n2cc(CCN3CCOCC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261140352 JC Annotated Mild C[C@H]1CO[C@@]2(O[C@H]3C(=O)C4=C(CC[C@H]5[C@H]4CC=C4C[C@@H](O)C[C@@H](O)[C@@]45C)[C@H]3[C@@H]2CO)[C@H](O)[C@H]1O ZINC000261516285 JC Annotated Mild C[C@H]1CO[C@@]2(O[C@H]3C(=O)C4=C(CC[C@H]5[C@H]4CC=C4C[C@@H](O)C[C@@H](O)[C@@]45C)[C@H]3[C@@H]2CO)[C@@H](O)[C@H]1O ZINC000261516286 JC Annotated Mild C[C@H]1CO[C@@]2(O[C@H]3C(=O)C4=C(CC[C@H]5[C@H]4CC=C4C[C@@H](O)C[C@@H](O)[C@@]45C)[C@H]3[C@@H]2CO)[C@H](O)[C@@H]1O ZINC000261516287 JC Annotated Mild CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(Cl)cc3)[C@@H](C(=O)OC)C2)nn1 ZINC000263590593 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccccc3)[C@@H](C(=O)OC)C2)nn1 ZINC000263590642 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000263590646 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000263590717 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)OC)C2)nn1 ZINC000263590743 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(OC)cc3)[C@@H](C(=O)OC)C2)nn1 ZINC000263590746 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000263590761 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccccc1 ZINC000263590864 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(C)cc3)[C@@H](C(=O)OC)C2)nn1 ZINC000263591025 JC Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@H]1C[C@H]2[C@H](O)[C@H]1[C@]4(O)C[C@H]2OC ZINC000263591828 JC Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@H]2[C@H](O)[C@H]1[C@]4(O)C[C@H]2OC ZINC000263591829 JC Annotated Anodyne CCCCNc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=O)c(=O)n1C ZINC000263594738 JC Annotated Anodyne CCCCNc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(N=O)c(=O)n1C ZINC000263594739 JC Annotated Anodyne CCCCNc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(N=O)c(=O)n1C ZINC000263594740 JC Annotated Anodyne CC1(C)S[C@H]([C@@H](C=O)NC(=O)[C@H](NC(=O)N2CCNC2=O)c2ccccc2)N[C@H]1C(=O)O ZINC000263620403 JC Annotated Mild CC(C)[C@H]1C=CC(=O)NCC/C=C/[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 ZINC000263620998 JC Annotated Anodyne in-vitro CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c3ccccc3)CS(=O)(=O)[C@H]12 ZINC000026570213 JC Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c3ccccc3)CS(=O)(=O)[C@@H]12 ZINC000026570216 JC Annotated Anodyne CCNC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O ZINC000026574591 JC Annotated Anodyne O=C(O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNCC3)cc1OCC(=O)O ZINC000026577694 JC Annotated Anodyne O=C(Cc1cccnc1)N[C@@H](CNC(=O)[C@@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O ZINC000026578205 JC Annotated Anodyne O=C(Cc1cccnc1)N[C@@H](CNC(=O)[C@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O ZINC000026578206 JC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(N)=O)no4)CC3)c(F)c2)C(=O)O1 ZINC000026579047 JC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 ZINC000026579656 JC Annotated Anodyne COC(=O)N1c2c(OC)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 ZINC000026658821 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000026660834 JC Annotated Anodyne C[C@H]1O[C@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 ZINC000026660841 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000026660847 JC Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000026660855 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000026665454 JC Annotated Anodyne C[C@H]1O[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 ZINC000026665460 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000026665466 JC Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000026665472 JC Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC[C@H](O)[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000026668067 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026672997 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026673001 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026673005 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026673009 JC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(OC(=O)C(C)(C)C)=C(C)C4(OCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000026673708 JC Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc[n+](CC(N)=O)c4)cs3)[C@H](C)[C@H]12 ZINC000026721305 JC Annotated Mild COc1ccc2c(c1)[C@@H]1[C@@H](NC2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000026737060 JC 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)cc1Br ZINC000026743833 JC Annotated Mild C=CCOc1c(O)cc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1Br ZINC000026746999 JC Annotated Mild CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@H]1O[C@@H]1CC(C)C ZINC000026820031 JC Annotated Reactive CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@H]1O[C@@H]1CC(C)C ZINC000026820036 JC Annotated Reactive CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@H]1O[C@H]1CC(C)C ZINC000026820040 JC Annotated Reactive CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@H]1O[C@H]1CC(C)C ZINC000026820045 JC Annotated Reactive CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](CN4CCN(C(C)=O)CC4)C3)c(F)c2)C(=O)O1 ZINC000026832031 JC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](CN4CCN(C(C)=O)CC4)C3)c(F)c2)C(=O)O1 ZINC000026832035 JC Annotated Anodyne CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@@H]2CC(C)C)[C@@H]1OC ZINC000026834239 JC Annotated Anodyne CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@@H]2CC(C)C)[C@@H]1OC ZINC000026834242 JC Annotated Anodyne CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@H]2CC(C)C)[C@@H]1OC ZINC000026834245 JC Annotated Anodyne CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@H]2CC(C)C)[C@@H]1OC ZINC000026834247 JC Annotated Anodyne CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(OC(=O)CCl)[C@@]1(C)CO1 ZINC000026835058 JC Annotated Reactive CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(OC(=O)CCl)[C@]1(C)CO1 ZINC000026835060 JC Annotated Reactive CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000027089164 JC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000027089170 JC Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000027089177 JC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000027089183 JC Annotated Mild CCCCOC(=O)N[C@@H](CNC(=O)[C@@H]1CC(OCc2ccc(C(=N)N)cc2)=NO1)C(=O)OC ZINC000027096877 JC Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)[C@H]1CC(OCc2ccc(C(=N)N)cc2)=NO1)C(=O)OC ZINC000027096886 JC Annotated Anodyne CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3c(=O)n(C/C=C/c4ccccc4)c4c(=O)[nH]c(N)nc43)[C@@H]2O1 ZINC000027102157 JC Annotated Anodyne C=CCn1c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(N)[nH]c(=O)c21 ZINC000027108696 JC Annotated Mild C=CCn1c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(N)[nH]c(=O)c21 ZINC000027108701 JC Annotated Mild C=CCn1c(=S)n([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(N)[nH]c(=O)c21 ZINC000027108704 JC Annotated Mild NC(N)=NC(=O)CCNC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1 ZINC000027188276 JC Annotated Mild CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027193833 JC Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)C2CCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027193837 JC Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027193843 JC Annotated Anodyne C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)cs3)[C@H](C)[C@H]12 ZINC000027212654 JC Annotated Mild CC(=O)N(C)[C@H](CCCN=C(N)N)C(=O)NCC1=C[C@@H](CC(=O)O)C(=O)N(c2ccccc2)CC1 ZINC000027315922 JC Annotated Mild CC(=O)N(C)[C@H](CCCN=C(N)N)C(=O)NCC1=C[C@H](CC(=O)O)C(=O)N(c2ccccc2)CC1 ZINC000027315933 JC Annotated Mild CC(=O)OCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C ZINC000027323102 JC Annotated Reactive Cc1[nH]n(-c2cccc(S(=O)(=O)O)c2)c(=O)c1NN=C1C=C(Cl)C=C(S(=O)(=O)O)C1=O ZINC000271773289 JC Annotated Mild C[C@H]1C[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@H]2CC[C@@](C)([C@H](O)CO)C=C12 ZINC000271776536 JC Annotated Anodyne C[C@H]1C[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@H]2CC[C@](C)([C@H](O)CO)C=C12 ZINC000271776538 JC Annotated Anodyne C[C@H]1C[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@H]2CC[C@](C)([C@@H](O)CO)C=C12 ZINC000271776540 JC Annotated Anodyne C[C@H]1C[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@H]2CC[C@@](C)([C@@H](O)CO)C=C12 ZINC000271776542 JC Annotated Anodyne CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O ZINC000271776628 JC Annotated Bother CC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O ZINC000271776630 JC Annotated Bother CC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O ZINC000271776633 JC Annotated Bother O=C1c2c(NCCCNCCO)cccc2C(=O)c2c(NCCCNCCO)ccc(O)c21 ZINC000027517603 JC Annotated Clean O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C1=CC=CN(O)C1 ZINC000027523150 JC Annotated Anodyne CS(=O)(=O)OC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2CN1 ZINC000027523185 JC Annotated Mild CS(=O)(=O)OCCNc1ccccc1CC(=O)[C@@](CCCl)(C[C@@H](N)C(=O)O)C(=O)O ZINC000027621933 JC Annotated Reactive CS(=O)(=O)OCCNc1ccccc1CC(=O)[C@](CCCl)(C[C@@H](N)C(=O)O)C(=O)O ZINC000027621939 JC Annotated Reactive CS(=O)(=O)OCCNc1ccccc1CC(=O)[C@@](CCCl)(C[C@H](N)C(=O)O)C(=O)O ZINC000027621945 JC Annotated Reactive CS(=O)(=O)OCCNc1ccccc1CC(=O)[C@](CCCl)(C[C@H](N)C(=O)O)C(=O)O ZINC000027621951 JC Annotated Reactive CC(=O)O[C@H]1C[C@@]23CO[C@]1(C)[C@@H](OC(C)=O)[C@H]2O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@]12CO2 ZINC000027640181 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](N)Cc3ccccc3)[C@H](C)[C@@H]12 ZINC000028022658 JC Annotated Anodyne CCOC(=O)C1=NO[C@@H]([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 ZINC000028104532 JC Annotated Anodyne CCOC(=O)C1=NO[C@H]([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 ZINC000028104538 JC Annotated Anodyne Cc1c(SC2CCCCC2)n(COCNC(=O)CNCP(=O)(O)O)c(=O)[nH]c1=O ZINC000028131253 JC Annotated Anodyne COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1 ZINC000028226127 JC Annotated Anodyne C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C ZINC000028227989 JC Annotated Anodyne CCS(=O)(=O)Nc1cccc([C@@H](N)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(F)(F)F)CC[C@H]23)c1 ZINC000028255426 JC Annotated Anodyne CS(=O)(=O)Nc1cccc([C@@H](N)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(F)(F)F)CC[C@H]23)c1 ZINC000028257121 JC Annotated Anodyne NCC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3nncs3)c2)o1)C(=O)N1CCNCC1 ZINC000028375747 JC Annotated Anodyne CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000028464939 JC Annotated Anodyne CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000028466348 JC Annotated Anodyne COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 ZINC000028526467 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028526760 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@H]1O[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028526762 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028526764 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@H]1O[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028526766 JC Annotated Anodyne C[C@H]1C(c2cn3cnc(C(=O)c4ccc[n+](CC(=O)O)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028642627 JC Annotated Mild CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](CO)C1 ZINC000028653046 JC Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](C(=O)O)C1 ZINC000028653057 JC Annotated Anodyne CO[C@H](CN)C[n+]1cn2cc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc2c1SC ZINC000028653065 JC Annotated Anodyne 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](CN)OCF ZINC000028653068 JC Annotated Anodyne NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1 ZINC000028712148 JC Annotated Reactive Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](O)CN3)c2)c1 ZINC000028714306 JC Annotated Clean Cc1cc(C)c(O)c([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](O)CN3)c2)c1 ZINC000028714308 JC Annotated Clean O=C1c2c(O)ccc(O)c2-c2nn(CCNCCO)c3ccc(NCCCN(CCO)CCO)c1c23 ZINC000028756575 JC Annotated Clean CN(CCO)CCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2 ZINC000028756913 JC Annotated Clean CN(C)CCNCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 ZINC000028756980 JC Annotated Clean O=C1c2c(O)ccc(O)c2-c2nn(CCCNCCO)c3ccc(NCCNCCO)c1c23 ZINC000028757499 JC Annotated Clean O=C1c2c(O)ccc(O)c2-c2nn(CCNCCO)c3ccc(NCCCNCCO)c1c23 ZINC000028757823 JC Annotated Clean O=C1c2c(O)ccc(O)c2-c2nn(CCNCCO)c3ccc(NCCN4CCOCC4)c1c23 ZINC000028758100 JC Annotated Clean CN(C)CCNCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2 ZINC000028758826 JC Annotated Clean CN(C)CCNCCNc1ccc2c3c(nn2C[C@@H](O)CO)-c2c(O)ccc(O)c2C(=O)c13 ZINC000028759007 JC Annotated Clean CN(C)CCNCCNc1ccc2c3c(nn2C[C@H](O)CO)-c2c(O)ccc(O)c2C(=O)c13 ZINC000028759009 JC Annotated Clean CC(=O)OC[C@@H]1S[C@@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000028764042 JC Annotated Bother CC(=O)OC[C@H]1S[C@@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000028764044 JC Annotated Bother CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000028764045 JC Annotated Bother CC(=O)OC[C@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000028764047 JC Annotated Bother C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1N ZINC000028769966 JC Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1N ZINC000028769968 JC Annotated Clean Cn1cncc1CN1C[C@@H](N(CC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814921 JC Annotated Mild Cn1cncc1CN1C[C@H](N(CC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814923 JC Annotated Mild Cn1cnc(S(=O)(=O)N(CCN)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815212 JC Annotated Mild Cn1cnc(S(=O)(=O)N(CCN)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815214 JC Annotated Mild Cn1cnc(S(=O)(=O)N(CCCN)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815216 JC Annotated Mild Cn1cnc(S(=O)(=O)N(CCCN)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815218 JC Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815236 JC Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815238 JC Annotated Mild CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000028815620 JC Annotated Reactive Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)CCN)Cc2cc(C#N)ccc21 ZINC000028815898 JC Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)CCN)Cc2cc(C#N)ccc21 ZINC000028815900 JC Annotated Mild CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NNC(=O)CCl ZINC000028816983 JC Annotated Reactive CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCc1nnc(S)n1N ZINC000028817000 JC Annotated Reactive CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCc1nnc(S)n1N ZINC000028817006 JC Annotated Anodyne Nc1ccn(C[C@H]2CO[P@@](=O)(OCCOC(=O)[C@@H](N)Cc3ccccc3)CO2)c(=O)n1 ZINC000028817015 JC Annotated Anodyne Nc1ccn(C[C@H]2CO[P@@](=O)(OCCOC(=O)[C@H](N)Cc3ccccc3)CO2)c(=O)n1 ZINC000028817017 JC Annotated Anodyne Nc1ccn(C[C@H]2CO[P@](=O)(OCCOC(=O)[C@@H](N)Cc3ccccc3)CO2)c(=O)n1 ZINC000028817019 JC Annotated Anodyne Nc1ccn(C[C@H]2CO[P@](=O)(OCCOC(=O)[C@H](N)Cc3ccccc3)CO2)c(=O)n1 ZINC000028817021 JC Annotated Anodyne CCOC(=O)Cn1c(=O)c2ccccc2n(Cc2nc3ccccc3n2CCn2cnnn2)c1=O ZINC000028824525 JC Annotated Anodyne NCCC(=O)NCc1cc2oc1CNC(=O)c1ccc(o1)CNC(=O)c1ccc(o1)CNC2=O ZINC000028824981 JC Annotated Anodyne COCCCN1C(=N)C(C(=O)NCCN2CCOCC2)=C[C@H]2C(=O)N3C=CC=C(C)C3=N[C@H]21 ZINC000028863649 JC Annotated Anodyne COCCCN1C(=N)C(C(=O)NCCN2CCOCC2)=C[C@H]2C(=O)N3C=CC=C(C)C3=N[C@@H]21 ZINC000028863651 JC Annotated Anodyne CCOC(=O)[C@H]1[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)[C@@H](C(=O)OC)N[C@H]1c1cccnc1 ZINC000028885183 JC Annotated Anodyne COCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)[C@@]3(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC1=O ZINC000028970020 JC Annotated Anodyne COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCOCCO)[C@@H]1c1ccccn1 ZINC000028970734 JC Annotated Anodyne COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccn2)N(CCOCCO)[C@H]1c1ccccn1 ZINC000028970740 JC Annotated Anodyne COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCOCCO)[C@@H]1c1ccccn1 ZINC000028970745 JC Annotated Anodyne COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccn2)N(CCOCCO)[C@@H]1c1ccccn1 ZINC000028970750 JC Annotated Anodyne COc1ccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(N)nc3)c2=O)c(OC)c1 ZINC000029040408 JC Annotated Anodyne COC(=O)N1c2c(OC)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 ZINC000029042164 JC Annotated Anodyne C=C(C=O)[C@H]1CC(=O)[C@@H](C(=O)OC)[C@@H]2O[C@@](C)(CC2=O)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@@H](OC(C)=O)C1 ZINC000029042238 JC Annotated Reactive N#Cc1ccc(NCC(F)(F)c2cccc[n+]2[O-])c(F)c1CC(=O)NCCONC(=N)N ZINC000029043554 JC Annotated Mild COc1cc2c(=O)n(CCNC(CO)(CO)CO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 ZINC000029044694 JC Annotated Bother COc1cc2c(=O)n(CCNC(CO)(CO)CO)c3c4cc5c(cc4nnc3c2cc1OC)OCO5 ZINC000029044697 JC Annotated Bother CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CCC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000029048512 JC Annotated Reactive N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000029124683 JC Annotated Mild O=C(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 ZINC000029126827 JC Annotated Anodyne CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1c(=O)cc[nH]c1=O ZINC000029127626 JC Annotated Bother CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1c(=O)cc[nH]c1=O ZINC000029127627 JC Annotated Bother CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O ZINC000029127715 JC Annotated Bother CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O ZINC000029127716 JC Annotated Bother CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1N)n1cc(F)c(=O)[nH]c1=O ZINC000029127901 JC Annotated Anodyne CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1N)n1cc(F)c(=O)[nH]c1=O ZINC000029127902 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128372 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128373 JC Annotated Anodyne CC(=O)OC[C@@H]1CC(OC(C)=O)(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)N(CCCl)N=O)O1 ZINC000029309133 JC Annotated Reactive CC(=O)OC[C@H]1CC(OC(C)=O)(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)N(CCCl)N=O)O1 ZINC000029309141 JC Annotated Reactive CC(=O)OC[C@@H]1CC(OC(C)=O)(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)N(CCCl)N=O)O1 ZINC000029309147 JC Annotated Reactive CC(=O)OC[C@H]1CC(OC(C)=O)(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)N(CCCl)N=O)O1 ZINC000029309153 JC Annotated Reactive COC(=O)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@@H]1N ZINC000029324451 JC Annotated Anodyne COC(=O)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@@H]1N ZINC000029324456 JC Annotated Anodyne COC(=O)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@H]1N ZINC000029324460 JC Annotated Anodyne COC(=O)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@H]1N ZINC000029324464 JC Annotated Anodyne O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1 ZINC000029324768 JC Annotated Clean CSCCCOc1ccc(/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 ZINC000029325749 JC Annotated Anodyne C/C(=C\c1ccc(OCc2ccccc2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029331476 JC Annotated Anodyne C/C(=C\c1ccc(OCc2cccs2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029331622 JC Annotated Anodyne CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000029343117 JC Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](N)Cc3ccccc3)[C@H](C)[C@@H]12 ZINC000029401080 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](N)Cc3ccccc3)[C@H](C)[C@H]12 ZINC000029401085 JC Annotated Anodyne CC[C@@H](C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029406305 JC Annotated Anodyne CC[C@@H](C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029406308 JC Annotated Anodyne C[n+]1cccc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029477075 JC Annotated Anodyne C[n+]1cccc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029477079 JC Annotated Anodyne CCOC(=O)O[C@@H](C)OC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029477511 JC Annotated Anodyne CCOC(=O)O[C@H](C)OC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029477515 JC Annotated Anodyne CCOC(=O)O[C@@H](C)OC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029477519 JC Annotated Anodyne CCOC(=O)O[C@H](C)OC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029477522 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000029477700 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000029477705 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029477709 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029477713 JC Annotated Anodyne C[n+]1cccc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000029479138 JC Annotated Anodyne C[n+]1cccc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000029479142 JC Annotated Anodyne C[n+]1cccc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479145 JC Annotated Anodyne C[n+]1cccc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479148 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479398 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479401 JC Annotated Anodyne CC(=O)O[C@H](C)OC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029480702 JC Annotated Anodyne CC(=O)O[C@@H](C)OC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029480705 JC Annotated Anodyne CC(=O)O[C@H](C)OC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029480707 JC Annotated Anodyne CC(=O)O[C@@H](C)OC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029480709 JC Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029482981 JC Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029482984 JC Annotated Anodyne CN(C)CCNc1ccc(NCCN(CCO)CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000029486619 JC Annotated Clean C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(N(C)C)nc2)[C@H](O)[C@@H]1O ZINC000029489575 JC Annotated Anodyne CN(CCO)CCNc1ccc(NCCN(C)CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000029549563 JC Annotated Clean CCOC(=O)c1c(C(=O)NCCN(CCO)C[C@@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 ZINC000029561085 JC Annotated Bother CCOC(=O)c1c(C(=O)NCCN(CCO)C[C@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 ZINC000029561089 JC Annotated Bother CN1C[C@H](CC2SCCCS2)O[P@]1(=O)ON[C@@H]1NC(=O)c2ncn(COCCO)c2N1 ZINC000299804794 JC Annotated Anodyne CN1C[C@H](CC2SCCCS2)O[P@]1(=O)ON[C@H]1NC(=O)c2ncn(COCCO)c2N1 ZINC000299804795 JC Annotated Anodyne CCN1CCC[C@@H]1CCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000299805795 JC Annotated Mild CCN1CCC[C@@H]1CCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000299805796 JC Annotated Mild CCCC[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 ZINC000299809205 JC Annotated Reactive CCCC[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 ZINC000299809208 JC Annotated Reactive CCCC[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 ZINC000299809210 JC Annotated Reactive CCCC[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 ZINC000299809212 JC Annotated Reactive C[C@@H]1O[C@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000299809305 JC Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000299809309 JC Annotated Clean C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O ZINC000299809598 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@H]1O ZINC000299809599 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@H](N)[C@@H]1O ZINC000299809600 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@H](N)[C@H]1O ZINC000299809601 JC Annotated Anodyne C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2O ZINC000299812597 JC Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2O ZINC000299812598 JC Annotated Mild Oc1ccc(N[C@]23c4cc(O)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000299812679 JC Annotated Anodyne Oc1ccc(N[C@]23c4cc(O)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000299812680 JC Annotated Anodyne Oc1ccc(N[C@]23c4cc(O)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)cc1 ZINC000299812681 JC Annotated Anodyne Cc1cn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(O)nc1=O ZINC000299813691 JC Annotated Anodyne Cc1cn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(O)nc1=O ZINC000299813693 JC Annotated Anodyne Cc1cn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@H]3O2)c(O)nc1=O ZINC000299813694 JC Annotated Anodyne Cc1cn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@H]4CCCN4C(=O)OC(C)(C)C)[C@H]3O2)c(O)nc1=O ZINC000299813695 JC Annotated Anodyne CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(n1)OCC2=O ZINC000299814223 JC Annotated Anodyne CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O ZINC000299814224 JC Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000299814977 JC Annotated Mild COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000299814979 JC Annotated Mild COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000299814981 JC Annotated Mild COC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H](Br)[C@H]2N=[N+]=[N-])C[C@H]1OC(=O)OC ZINC000299815137 JC Annotated Reactive COC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H](Br)[C@@H]2N=[N+]=[N-])C[C@H]1OC(=O)OC ZINC000299815138 JC Annotated Reactive COC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H](Br)[C@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000299815140 JC Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)C(=O)c3c(C)cc(Cl)nc32)[C@@H]1OC(C)=O ZINC000299816084 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)C(=O)c2c(C)cc(Cl)nc21 ZINC000299816085 JC Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C[C@H](O)[C@]13C[C@H](CO)[C@H](CC[C@@H]21)C3 ZINC000299819590 JC Annotated Anodyne NC(=O)c1c(COc2ccc3c(c2)[C@@H]2CN(C(=O)C4CCCCC4)CC(=O)N2CC3)no[n+]1[O-] ZINC000299824193 JC Annotated Anodyne NC(=O)c1c(COc2ccc3c(c2)[C@H]2CN(C(=O)C4CCCCC4)CC(=O)N2CC3)no[n+]1[O-] ZINC000299824202 JC Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 ZINC000299824292 JC Annotated Mild COC(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)CCN ZINC000299825356 JC Annotated Anodyne COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)NC(CO)(CO)CO)c2ncccc2c1 ZINC000299826597 JC Annotated Reactive COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)NC(CO)(CO)CO)c2ncccc2c1 ZINC000299826615 JC Annotated Reactive C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@H]21 ZINC000299827780 JC Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@H]21 ZINC000299828355 JC Annotated Mild C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C[C@H](O)[C@]13C=C(CO)[C@H](CC[C@@H]21)C3 ZINC000299833302 JC Annotated Anodyne Cc1ccc2c(S(=O)(=O)N3CCCNCC3)cc(S(=O)(=O)N3CCCNCC3)c(O)c2n1 ZINC000299836806 JC Annotated Anodyne CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccccc2)[C@H]1O ZINC000299838991 JC Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@H]2[C@H](O)[C@H]1[C@]4(O)C[C@H]2OC ZINC000299845163 JC Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@H]1C[C@H]2[C@H](O)[C@H]1[C@]4(O)C[C@H]2OC ZINC000299845167 JC Annotated Anodyne CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34[C@H]2[C@H](O)[C@]2(OCO[C@]25C[C@@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@@H]2O)[C@@H]14 ZINC000299845816 JC Annotated Anodyne CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34[C@H]2[C@H](O)[C@]2(OCO[C@]25C[C@@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@H]2O)[C@@H]14 ZINC000299845817 JC Annotated Anodyne CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34[C@H]2[C@H](O)[C@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@H]2O)[C@@H]14 ZINC000299845818 JC Annotated Anodyne CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34[C@H]2[C@H](O)[C@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@@H]2O)[C@@H]14 ZINC000299845819 JC Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)N(C)C(=O)[C@H]13 ZINC000299845828 JC Annotated Anodyne CC(C)[C@H](NC(=O)C[C@]1(O)[C@@H]2[C@H]3C[C@@H]4[C@@H]2[C@](O)(CC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2[C@H]4[C@@H]3[C@H]21)C(=O)O ZINC000299847576 JC Annotated Anodyne CC(C)[C@H](NC(=O)C[C@]1(O)[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@](O)(CC(=O)N[C@H](C(=O)O)C(C)C)[C@H]42)C(=O)O ZINC000299847579 JC Annotated Anodyne CC(C)[C@H](NC(=O)C[C@]1(O)[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@](O)(CC(=O)N[C@H](C(=O)O)C(C)C)[C@H]42)C(=O)O ZINC000299847581 JC Annotated Anodyne CC(C)[C@H](NC(=O)C[C@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@](O)(CC(=O)N[C@H](C(=O)O)C(C)C)[C@H]42)C(=O)O ZINC000299847584 JC Annotated Anodyne Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)c1=O ZINC000299851107 JC Annotated Mild CCCCCCCCOC(=O)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 ZINC000299852194 JC Annotated Mild Cn1c(COc2ccc(C[C@@H](C(N)=O)S(C)(=O)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 ZINC000299854399 JC Annotated Anodyne Cn1c(COc2ccc(C[C@H](C(N)=O)S(C)(=O)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 ZINC000299854400 JC Annotated Anodyne COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O ZINC000299856584 JC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@H](O)[C@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@H]5[C@H]2O)[C@@H]14 ZINC000299873065 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CNC[C@H]4CCCO4)[C@H]3[C@H](O)[C@H]12 ZINC000299876918 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CNC[C@@H]4CCCO4)[C@H]3[C@H](O)[C@H]12 ZINC000299876919 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CNC[C@H]4CCCO4)[C@H]3[C@H](O)[C@H]12 ZINC000299876920 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CNC[C@@H]4CCCO4)[C@H]3[C@H](O)[C@H]12 ZINC000299876921 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCOCC1 ZINC000299879539 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCOCC1 ZINC000299879540 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CN4CCOCC4)[C@H]3[C@H](O)[C@]12C ZINC000299880272 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCOCC4)[C@H]3[C@H](O)[C@]12C ZINC000299880273 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCOCC4)[C@H]3[C@H](O)[C@]12C ZINC000299880274 JC Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CN4CCOCC4)[C@H]3[C@H](O)[C@]12C ZINC000299880275 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCNCC1 ZINC000299887511 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCNCC1 ZINC000299887512 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCNCC1 ZINC000299887513 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCNCC1 ZINC000299887514 JC Annotated Anodyne NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NC[C@H]4CCCO4)c(=O)c3c2)CC1 ZINC000003021470 JC Annotated Anodyne NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NC[C@@H]4CCCO4)c(=O)c3c2)CC1 ZINC000003021472 JC Annotated Anodyne Cc1cc(/N=c2\c3nnnn3c3ccccc3n2[C@@]2(O)C(=O)NC(=O)N=C2O)n(-c2ccccc2)n1 ZINC000003290192 JC Annotated Anodyne N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=CC(Br)=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728656 JC Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=CC(Br)=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728661 JC Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=CC(Br)=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728666 JC Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=CC(Br)=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728670 JC Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C(Br)=CC=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728675 JC Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C(Br)=CC=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728680 JC Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C(Br)=CC=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728684 JC Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C(Br)=CC=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728689 JC Annotated Mild in-man metabolite 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)N3Cc4cc5ccccc5nc4[C@@H]3C[C@H]21 ZINC000030731433 JC Annotated Mild in-vitro COc1c(Cl)cc2c(c1OC)N[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O ZINC000030731463 JC Annotated Reactive in-vitro C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C/C)[C@@]23CC[C@@](C)(O)CC(=O)[C@@]1(C(=C)C(=O)OC)O3 ZINC000031155477 JC Annotated Mild CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000031361202 JC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000031361204 JC Annotated Anodyne COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)CN[C@@H]42)[C@H](OC(=O)CCC(C)C)[C@H]3O)cc1 ZINC000031414578 JC Annotated Anodyne CC(=O)OC[C@]1(O)[C@@H](O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2 ZINC000031415761 JC Annotated Anodyne COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000031416760 JC Annotated Mild in-vitro CNCCNCCNc1ccc(NCCNCCNC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000031425375 JC Annotated Clean O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCNCC3)ccc(NCCN3CCNCC3)c21 ZINC000031425376 JC 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)(C)C3)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000031430635 JC Annotated Anodyne in-vitro biogenic O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCNCCO)ccc(NCCCNCCO)c21 ZINC000031440394 JC Annotated Clean O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCCO)ccc(NCCNCCCO)c21 ZINC000031440398 JC Annotated Clean COC(=O)C[C@H]1O[C@H](C)C2=C(C(=O)c3c([C@@H]4C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O4)ccc(O)c3C2=O)[C@H]1O ZINC000031458666 JC Annotated Mild in-vitro COC(=O)C[C@H]1O[C@H](C)C2=C(C(=O)c3c([C@H]4C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O4)ccc(O)c3C2=O)[C@H]1O ZINC000031458672 JC Annotated Mild in-vitro COC(=O)C[C@H]1O[C@H](C)C2=C(C(=O)c3c([C@@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)ccc(O)c3C2=O)[C@H]1O ZINC000031458678 JC Annotated Mild in-vitro COC(=O)C[C@H]1O[C@H](C)C2=C(C(=O)c3c([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)ccc(O)c3C2=O)[C@H]1O ZINC000031458683 JC Annotated Mild in-vitro COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000031819140 JC Annotated Mild COc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000031819144 JC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)[nH]1 ZINC000031819155 JC Annotated Mild CSc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)[nH]1 ZINC000031819160 JC Annotated Mild CC(=O)Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2 ZINC000031820162 JC Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\Nc1nc(=O)c2ccccc2[nH]1)OC(C)=O ZINC000031895008 JC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\Nc1nc(=O)c2ccccc2[nH]1)OC(C)=O ZINC000031895017 JC Annotated Mild CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)n(Cc2cn(CCCCOC(C)=O)nn2)c1=O ZINC000031896660 JC Annotated Anodyne CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000031896662 JC Annotated Anodyne CCOC(=O)C(O)(CC1=NC(C(=O)OC)(C(=O)OC)[C@H](c2cccc(C=O)c2)O1)C(=O)OCC ZINC000031900843 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2NC(=O)c3cc4c(cc3[C@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 ZINC000031998171 JC Annotated Anodyne CC(=O)Oc1c2c(cc3c1C(=O)N[C@@H]1[C@H]3C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2 ZINC000031998189 JC Annotated Anodyne Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccc(Br)cc2)c1CN1CCOCC1 ZINC000033361232 JC Annotated Reactive C=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C\c1ccc(OC(=O)c2ccco2)c(OC)c1 ZINC000033387864 JC Annotated Anodyne C/C=C/C1=CN2C(=O)c3cc(O[C@@H]4O[C@@H](C)[C@H](NC)[C@@](C)(O)[C@H]4O)c(C)c(O)c3N[C@H](O)[C@@H]2C1 ZINC000033953554 JC Annotated Anodyne in-vitro COc1ccc(C[C@H](N)C(=O)N2C[C@@H](n3cnc4c(N(C)C)ncnc43)C[C@@H](CO)C2)cc1 ZINC000034172445 JC Annotated Anodyne CCOCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)[C@@]3(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC1=O ZINC000034176656 JC Annotated Anodyne in-vitro biogenic O=C1[C@H]2[C@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000034225780 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000034316977 JC Annotated Anodyne C[n+]1cccc(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000034316978 JC Annotated Anodyne C=C1C[C@H](OC(=O)[C@](C)(O)CI)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1 ZINC000034444211 JC Annotated Reactive [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO ZINC000034553723 JC Annotated Clean CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@](C)(O)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](OC(C)=O)[C@]21CO1 ZINC000034587358 JC Annotated Anodyne in-vitro biogenic NC(N)=NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1 ZINC000034633567 JC Annotated Mild NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)c(Cl)c1Cl ZINC000034717875 JC Annotated Anodyne CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(N)=O)[C@@H]1c1cccs1 ZINC000034911050 JC Annotated Anodyne CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(N)=O)[C@H]1c1cccs1 ZINC000034911052 JC Annotated Anodyne C[C@H]1O[C@H](O[C@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O ZINC000003914468 JC Annotated Mild CC(=O)OCCN(CCOC(C)=O)C(=S)SCC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 ZINC000003927525 JC Annotated Anodyne CN(C)C(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1 ZINC000003928694 JC Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000003935577 JC Annotated Mild CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000003935631 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)cs3)[C@H](C)[C@H]12 ZINC000003938466 JC Annotated Mild in-vitro C[C@H]1C(c2cn3cnc(C(=O)c4ccc[n+](CC(N)=O)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003943586 JC Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](N)Cc3ccccc3)[C@H](C)[C@H]12 ZINC000003953042 JC Annotated Anodyne CC(C)=C1C[C@]2(C)[C@@H](C)C[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]2CC1=O ZINC000035075834 JC Annotated Mild COC(=O)[C@H]1C[C@H](O)[C@]2(O)C(=O)[C@]3(C[C@H](OC(=O)c4ccc(O)cc4)[C@H](C)CO3)O[C@@H]2C1 ZINC000035242230 JC Annotated Anodyne COC(=O)[C@H]1C[C@@H](O)[C@]2(O)C(=O)[C@]3(C[C@H](OC(=O)c4ccc(O)cc4)[C@H](C)CO3)O[C@@H]2C1 ZINC000035242234 JC Annotated Anodyne O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000036093018 JC Annotated Anodyne O=C1[C@H]2[C@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 ZINC000036093019 JC Annotated Anodyne Nc1ccc([C@@H]2CS[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(O)n1 ZINC000036152443 JC Annotated Anodyne CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1(C)C ZINC000036332078 JC Annotated Unstable O=C(CS)NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1ccc(O)cc1 ZINC000036376643 JC Annotated Mild CN(C)CCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1cccc(OCCO)c1 ZINC000036376674 JC Annotated Anodyne NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000036376846 JC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)N2CCNC2=O)C3=N1 ZINC000036381585 JC Annotated Anodyne C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000036381593 JC Annotated Mild CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)N(C)C(=O)[C@@H]13 ZINC000036384603 JC Annotated Anodyne CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12 ZINC000036387013 JC Annotated Reactive CN(C)S(=O)(=O)n1cnc([C@@H]2[C@H]3C(=O)OC[C@@H]3C[C@@]23N=CN(Cc2ccccc2)C3=O)c1 ZINC000036387960 JC Annotated Anodyne CN(C)S(=O)(=O)n1cnc([C@@H]2[C@@H]3C(=O)OC[C@@H]3C[C@]23N=CN(Cc2ccccc2)C3=O)c1 ZINC000036387962 JC Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)[C@@H]1O ZINC000036454893 JC Annotated Clean CC(C)(O)[C@H](COc1c2occc2cc2ccc(=O)oc12)OC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 ZINC000036455118 JC Annotated Anodyne in-vitro biogenic C/C(=C\c1cc(F)c(OC[C@H](F)C2CC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000036472694 JC Annotated Anodyne COCCOCCOC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377803826 JC Annotated Bother CCN(CC)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377813094 JC Annotated Bother CCN(CC)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377813102 JC Annotated Bother CCOC(=O)CCCC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377829934 JC Annotated Bother CC[S@@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377833739 JC Annotated Mild CC[S@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377833740 JC Annotated Mild CC[S@@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377833741 JC Annotated Mild CC[S@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377833742 JC Annotated Mild CCN(CC)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377833865 JC Annotated Bother CCN(CC)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377833866 JC Annotated Bother CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOc4ccccc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000038150252 JC Annotated Mild CN(C)C(=O)c1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(O)nc3cc2C(F)(F)F)cn1 ZINC000038211003 JC Annotated Anodyne Oc1ccc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O)c2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O ZINC000038211475 JC Annotated Clean COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000038217217 JC Annotated Bother O=C(O[C@H]1[C@H](O)[C@H]2O[P@](=O)(O)O[C@H]2[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@H]21)c1ccccc1 ZINC000038246779 JC Annotated Anodyne CO[C@@H]1[C@@H](CO)O[C@@H](Oc2c(O)cc3c(c2O)C(=O)CCCCC[C@H](C)OC(=O)C3)[C@H](O)[C@H]1O ZINC000038270169 JC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](OC(C)=O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000038748647 JC Annotated Reactive in-vitro biogenic C=C1C(=O)O[C@@H]2[C@@H]3[C@H]([C@H](OC(C)=O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000038748648 JC Annotated Reactive COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=N)N)=NO2 ZINC000038749709 JC Annotated Anodyne Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(N)=O ZINC000038803643 JC Annotated Anodyne COc1ccc([C@@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@@H]2NC4=O)c(O)c1OC ZINC000038911746 JC Annotated Reactive C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000038943731 JC Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000038943733 JC Annotated Clean CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@@H](O)[C@@]4(O)CO[C@@H]5O[C@H]2[C@@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000039014385 JC Annotated Anodyne in-man COC(=O)C[C@@H]1C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]3[C@H]2C)=CO[C@@H](C)[C@H]1C=O ZINC000039035492 JC Annotated Mild CS(=O)(=O)c1ccc([C@H]2NO[C@@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 ZINC000039057182 JC Annotated Anodyne CS(=O)(=O)c1ccc([C@@H]2NO[C@@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 ZINC000039057183 JC Annotated Anodyne CS(=O)(=O)c1ccc([C@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 ZINC000039057184 JC Annotated Anodyne in-vivo CS(=O)(=O)c1ccc([C@@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 ZINC000039057185 JC Annotated Anodyne CC(=O)OC[C@@]1(O)[C@H](O)C[C@@H](O)[C@@H]2[C@@]3(C)CCc4ccoc4[C@@]3(C)C(=O)[C@H](O)[C@]21COC(C)=O ZINC000039109407 JC Annotated Anodyne C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](O)COC(C)=O ZINC000039183108 JC Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O ZINC000039204704 JC Annotated Clean COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000004004079 JC Annotated Anodyne COc1cc2[nH]c(=O)n(CCC(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(=O)c2cc1OC ZINC000004019791 JC Annotated Anodyne Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)C3)CC2)c1 ZINC000004035818 JC Annotated Anodyne Cc1ccc(C)c(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)C3)CC2)c1 ZINC000004035819 JC Annotated Anodyne CCOC(=O)CNC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000004077514 JC Annotated Anodyne C[C@@H]1CCC[C@H]([C@@H]2CNC(N)=N2)C(=O)OC[C@H](C)CCC[C@H]([C@@H]2CNC(N)=N2)C(=O)OC1 ZINC000004098434 JC Annotated Anodyne in-vitro biogenic CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)Cl)C[C@H]1C)C2=O ZINC000004098642 JC Annotated Reactive in-vitro COc1c(Cl)cc2c(c1OC)N(C)[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O ZINC000004098806 JC Annotated Reactive in-vitro biogenic Cc1sc2ncn(CC(=O)NCCCN3CCCC3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000004128499 JC Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)N3CCC(C(=O)O)CC3)=C(C)[C@]3(CC34CCCC4)S(=O)(=O)[C@H]12 ZINC000004392026 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12 ZINC000004394070 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12 ZINC000004394071 JC Annotated Anodyne Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1(C)C ZINC000040163322 JC Annotated Anodyne Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C ZINC000040163324 JC Annotated Anodyne C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC2=O ZINC000040165254 JC Annotated Anodyne in-man endogenous CCN(CC)c1nc(C)c2nc(SCC(=O)NCCNC(=N)N)n(CCCn3cncn3)c2n1 ZINC000040379458 JC Annotated Anodyne COc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 ZINC000040379967 JC Annotated Anodyne CC(=O)Oc1c2c(cc3c1C(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H]31)OCO2 ZINC000040392851 JC Annotated Anodyne CC(=O)O[C@H]1[C@H](C2=CC(=O)c3ccccc3C2=O)O[C@H](C(=O)O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000040393104 JC Annotated Mild CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCNc3ncnc4[nH]cnc34)c2n1 ZINC000040393238 JC Annotated Anodyne Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2 ZINC000040395245 JC Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000040405440 JC Annotated Anodyne CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000040423995 JC Annotated Bother C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000040449507 JC Annotated Clean CN1C[C@H](CC2SCCCS2)O[P@@]1(=O)ON[C@H]1NC(=O)c2ncn(COCCO)c2N1 ZINC000040454194 JC Annotated Anodyne CN1C[C@@H](CC2SCCCS2)O[P@@]1(=O)ON[C@H]1NC(=O)c2ncn(COCCO)c2N1 ZINC000040454196 JC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@H]12 ZINC000040461367 JC Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000040479347 JC Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CNCC(N)=O)cc4)C3)[C@H](C)[C@H]12 ZINC000040503946 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN=C(N)N)cc4)C3)[C@H](C)[C@H]12 ZINC000040505142 JC Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@H](N)C(N)=O)cc4)C3)[C@H](C)[C@H]12 ZINC000040505489 JC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@@H](N)C(N)=O)cc4)C3)[C@H](C)[C@H]12 ZINC000040505492 JC Annotated Anodyne COCCCN1C(=N)C(C(=O)NCCN2CCOCC2)=C[C@@H]2C(=O)N3C=CC=C(C)C3=N[C@H]21 ZINC000040587832 JC Annotated Anodyne COCCCN1C(=N)C(C(=O)NCCN2CCOCC2)=C[C@@H]2C(=O)N3C=CC=C(C)C3=N[C@@H]21 ZINC000040587833 JC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C([N+](=O)[O-])=C4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12 ZINC000040685594 JC Annotated Mild CC(=O)OC[C@@H]1CC(OC(C)=O)(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)N(CCCl)N=O)O1 ZINC000040723541 JC Annotated Reactive CC(=O)OC[C@@H]1CC(OC(C)=O)(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)N(CCCl)N=O)O1 ZINC000040723545 JC Annotated Reactive O=C(Cc1ccc([N+](=O)[O-])cc1)On1cc(F)c(=O)n(OC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O ZINC000040737887 JC Annotated Mild N[C@H]1C[C@@H](N)CN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000040753739 JC Annotated Anodyne N/C(CN1CCN(c2c(F)cc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)=N\O ZINC000040763416 JC Annotated Mild CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@H](C)O ZINC000040791643 JC Annotated Anodyne Nc1nc(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n[nH]1 ZINC000040810529 JC Annotated Mild C[n+]1cccc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000040810707 JC Annotated Anodyne C[n+]1cccc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000040810708 JC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCCN3CCOCC3)c2n1 ZINC000040836288 JC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCNC(=N)N)n(CCn3cncn3)c2n1 ZINC000040836294 JC Annotated Anodyne O=[N+]([O-])c1cc([N+](=O)[O-])c(O/N=[N+](\[O-])N2CCC[C@H]2CO)cc1O/N=[N+](\[O-])N1CCC[C@H]1CO ZINC000040847546 JC Annotated Clean Cc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccc4c(c3)OCO4)c(=O)n2N)cc1 ZINC000040848991 JC Annotated Anodyne Nc1cccc2c1ccn2[C@@H]1C[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000040848997 JC Annotated Anodyne O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)N(CCO)CCO ZINC000040849195 JC Annotated Anodyne O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)N(CCO)CCO ZINC000040849197 JC Annotated Anodyne O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCNCC1 ZINC000040859837 JC Annotated Anodyne O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCNCC1 ZINC000040859839 JC Annotated Anodyne O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCOCC1 ZINC000040859841 JC Annotated Anodyne O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCOCC1 ZINC000040859843 JC Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC=O)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000040859860 JC Annotated Mild CC(=O)Nc1ccc(C(=O)Nc2ccccc2NC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000040862777 JC Annotated Anodyne CN1CCN(NC(=S)SCN2C(=O)CC[C@H](N3C(=O)c4ccccc4C3=O)C2=O)CC1 ZINC000040863644 JC Annotated Anodyne CN1CCN(NC(=S)SCN2C(=O)CC[C@@H](N3C(=O)c4ccccc4C3=O)C2=O)CC1 ZINC000040863646 JC Annotated Anodyne CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1O ZINC000040867178 JC Annotated Clean CC(=O)O[C@@H]1[C@@H](C(=O)O)O[C@@H](C2=CC(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000040872818 JC Annotated Mild Nn1c(SCC(=O)c2c(O)on[n+]2-c2ccccc2)nnc(Cc2ccc([N+](=O)[O-])cc2)c1=O ZINC000040873850 JC Annotated Bother O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O[P@](=O)(O)OCc4ccccc4)c21)OCO3 ZINC000040899159 JC Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@@H]1O ZINC000040915745 JC Annotated Clean in-vitro biogenic COC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](O)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000040937507 JC Annotated Clean C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 ZINC000040938562 JC Annotated Anodyne C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@@H](C)[C@H]12 ZINC000040938564 JC Annotated Anodyne CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)/C=C/Cc3ccccc3)=C(C)C2=O)[C@H]1O ZINC000040949251 JC Annotated Mild CC(=O)Nc1ccc(S(=O)(=O)N(CCOC(=O)C(C)(C)C)Cn2cc(F)c(=O)[nH]c2=O)cc1 ZINC000040949671 JC Annotated Anodyne Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O ZINC000040951583 JC Annotated Bother COC(=O)c1nc(C#CC2(O)CCCC2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000040951789 JC Annotated Mild CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000040952279 JC Annotated Bother COC(=O)[C@@H](N)CCCNC(=N)NC(=O)COc1ccc(C2=NC(C)(C)C(C)(C)N2O)cc1 ZINC000040954460 JC Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@H]3[C@@H]2O[C@H](CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000040973888 JC Annotated Mild Nn1c(SCC(=O)c2c(O)on[n+]2-c2ccccc2)nnc(Cc2ccc3c(c2)OCO3)c1=O ZINC000040976933 JC Annotated Anodyne Cc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040976969 JC Annotated Anodyne Cc1nc(NS(=O)(=O)c2ccc3ccccc3c2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040977170 JC Annotated Anodyne C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(=O)[C@H](O)C[C@]3(C)[C@H]2CC1 ZINC000042850765 JC Annotated Mild CC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@H]1O ZINC000042851668 JC Annotated Anodyne C=CC[C@@H]1C=C[C@H](O/N=C2\[C@H]3CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3[C@H](O)[C@@H]3O[C@H]23)[C@@H](CO)O1 ZINC000042852151 JC Annotated Mild C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000042852401 JC Annotated Mild C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(=O)[C@H](O)C[C@]21C ZINC000042852849 JC Annotated Mild CO[C@H]1C[C@]23OCO[C@@]24[C@@H](OC(C)=O)[C@@H]2[C@@]5(C)CC[C@H](OC)[C@@]2([C@@H]4NC5)[C@]2(O)C[C@H]1[C@H](OC)[C@@H]23 ZINC000042852852 JC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000042875687 JC Annotated Anodyne CC(=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@@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O ZINC000042877497 JC Annotated Anodyne C=C1C[C@H](OC(=O)[C@@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CI ZINC000042878647 JC Annotated Reactive CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1O)[C@@H](OC(C)=O)[C@H]24 ZINC000042878989 JC Annotated Anodyne N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000042964176 JC Annotated Mild CCOC(=O)[C@H](CC(C)C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043011252 JC Annotated Anodyne CCOC(=O)[C@H](CC(C)C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043011257 JC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@@](O)([C@@H]2CN2C)CC(=O)[C@@]31O ZINC000043011634 JC Annotated Anodyne CCC(CC)COC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043013504 JC Annotated Anodyne CCC(CC)COC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043013508 JC Annotated Anodyne CC(C)CCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043021353 JC Annotated Anodyne CC(C)CCOC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043021358 JC Annotated Anodyne CNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1 ZINC000043023431 JC Annotated Anodyne C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCCC1 ZINC000043073708 JC Annotated Anodyne COC(=O)[C@@H]1C[C@@H](n2cc(CO)nn2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 ZINC000043074558 JC Annotated Anodyne COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nn2)cc1 ZINC000043074656 JC Annotated Mild COCCCn1c(CN2C(=O)/C(=N/O[C@@H](CC(O)O)C(O)O)c3ccccc32)nc2ccccc21 ZINC000043119750 JC Annotated Mild COCCCn1c(CN2C(=O)/C(=N/O[C@H](CC(O)O)C(O)O)c3ccccc32)nc2ccccc21 ZINC000043119755 JC Annotated Mild Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2C ZINC000043127993 JC Annotated Anodyne Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2C ZINC000043127996 JC Annotated Anodyne COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043226444 JC Annotated Mild COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043226445 JC Annotated Mild COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C2)[C@H]2[C@H](C(=O)O)C[C@@H]([C@@H]1C#N)N2C ZINC000043226505 JC Annotated Mild COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C ZINC000043226507 JC Annotated Mild O=C(ON1C(=O)CCC1=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000043524350 JC Annotated Mild CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000043552757 JC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCC(N5CCCCC5)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043706320 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCC(N5CCCCC5)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043706321 JC Annotated Mild OCOCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1 ZINC000044220507 JC Annotated Mild CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1O ZINC000044352328 JC Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@H](O)[C@@]31C ZINC000044388113 JC Annotated Mild C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(=O)[C@H](O)C[C@]3(C)[C@H]2CC1 ZINC000044405871 JC Annotated Mild C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000044406661 JC Annotated Mild O=c1n(-c2ccccc2)c(=O)n2n1CC[C@@H]1/C(=N\OC[C@@H](O)COCc3ccco3)[C@H]3O[C@H]3[C@@H](O)[C@@H]12 ZINC000044416779 JC Annotated Mild O=c1n(-c2ccccc2)c(=O)n2n1CC[C@@H]1/C(=N\OC[C@@H](O)COCc3ccco3)[C@H]3O[C@H]3[C@@H](O)[C@H]12 ZINC000044416782 JC Annotated Mild CC(=O)O[C@H]1[C@H](C2=CC(=O)C=CC2=O)O[C@H](CNC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044418368 JC Annotated Mild CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](OC(=O)CC(C)C)[C@H]3[C@]4(C)OC[C@@]31[C@@H]2[C@@H](O)[C@@H]4O ZINC000044419045 JC Annotated Mild in-vitro biogenic COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)C(=O)[C@]1(O)C3=O ZINC000004654712 JC Annotated Mild in-vitro C=CCn1c(=S)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(N)[nH]c(=O)c21 ZINC000004770517 JC Annotated Mild O=C(CNC1=NCCN1)Nc1ccc(NC(=O)Nc2ccc(NC(=O)CNC3=NCCN3)cc2)cc1 ZINC000045202460 JC Annotated Anodyne CC1(C)CC(=O)C2=C(C1)Nc1nnc([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n1[C@H]2c1ccc(Cl)cc1 ZINC000045284830 JC Annotated Mild CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1 ZINC000045284832 JC Annotated Mild CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1 ZINC000045287912 JC Annotated Mild CC1(C)CC(=O)C2=C(C1)Nc1nnc([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)n1[C@@H]2c1ccc(Cl)cc1 ZINC000045287914 JC Annotated Mild NCCCC[C@H]1C(=O)Nc2ccc(O)cc2C(=O)N1[C@H](C(=O)NCC(=O)O)c1cccnc1 ZINC000045289336 JC Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccc(O)cc2C(=O)N1[C@@H](C(=O)NCC(=O)O)c1cccnc1 ZINC000045289339 JC Annotated Anodyne CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1 ZINC000045289659 JC Annotated Mild CC1(C)CC(=O)C2=C(C1)Nc1nnc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n1[C@@H]2c1ccc(Cl)cc1 ZINC000045289662 JC Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 ZINC000045290247 JC Annotated Bother CC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C(=O)NCC(=O)O)C1CC1)[C@@H](CCC(=O)O)C(=O)N2 ZINC000045302885 JC Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCC(=O)O)C1CC1)[C@@H](CCC(=O)O)C(=O)N2 ZINC000045302887 JC Annotated Anodyne CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000045495417 JC Annotated Bother CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)C=C3CCCCC3)=C(C)C2=O)[C@H]1O ZINC000045505892 JC Annotated Mild COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@@]1(O)C(OC)=CC(=O)[C@H](OC)[C@@]1(O)C3=O ZINC000473082143 JC Annotated Mild COC1=CC2(C=C(OC)C1=O)[C@@H](CO)[C@H](c1cc(OC)c(O)c(OC)c1)O[C@H]2[C@H](O)CO ZINC000473098434 JC Annotated Mild COC1=CC2(C=C(OC)C1=O)[C@@H]([C@@H](O)CO)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@H]2CO ZINC000473099500 JC Annotated Mild COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)O[C@@H]3[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@H]1O ZINC000473105546 JC Annotated Mild Cc1cc(=Nc2ncc(-c3nc4ccncc4s3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)cc[nH]1 ZINC000473107738 JC Annotated Anodyne Cc1cc(=Nc2ncc(-c3nc4cnccc4s3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)cc[nH]1 ZINC000473108238 JC Annotated Anodyne N=c1nc2c(ncn2CCCn2cc(Cn3cnc4c(Cl)[nH]c(=N)nc43)nn2)c(Cl)[nH]1 ZINC000473112546 JC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@]1(C)O[C@H]21 ZINC000473124709 JC Annotated Mild COC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S[C@@]1(C)CSc1nn[nH]n1 ZINC000473145405 JC Annotated Anodyne CN1C(=O)CNC(=O)[C@H](NC(=O)c2nc3ccccc3cc2O)CSSC[C@H]1C(=O)O ZINC000473150425 JC Annotated Reactive CC(=O)NCCCSCCNC(=O)[C@@H]1CC[C@H](NC(=O)c2nccnc2C(=O)O)CC1 ZINC000473150972 JC Annotated Anodyne CN(CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21)[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000473162889 JC Annotated Clean CN(CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000473162890 JC Annotated Clean CN(CC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000473162892 JC Annotated Clean CN(CC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21)[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000473162899 JC Annotated Clean Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C(=O)NCC#N)no1 ZINC000473164945 JC Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCC4COC4)n2CCO3)no1 ZINC000473245278 JC Annotated Mild CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1 ZINC000474604807 JC Annotated Anodyne CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1 ZINC000474609319 JC Annotated Anodyne CCOC(=O)c1c(-c2ccccc2)n(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)[nH]c1=O ZINC000048999578 JC Annotated Reactive CCOC(=O)c1c(-c2ccccc2O)n(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)[nH]c1=O ZINC000049016499 JC Annotated Reactive CS[C@@]12C[C@H]3C(=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 ZINC000049021959 JC Annotated Anodyne C[C@@H](NC(=O)[C@@]1(C)COC(c2cn(C)c3cc(Cl)cc(O)c23)=N1)C(=O)N[C@@H](CO)C(=O)O ZINC000049033738 JC Annotated Anodyne NC(N)=NC(=O)CC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O ZINC000049037715 JC Annotated Mild Cc1c(Cl)cc2c(c(C3=N[C@@](C)(C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)O)CO3)cn2C)c1O ZINC000049047113 JC Annotated Anodyne N#CC1=C(N)NC(S[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)=C(C#N)[C@@H]1c1ccc2ccccc2c1 ZINC000049048690 JC Annotated Reactive N#CC1=C(N)NC(S[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)=C(C#N)[C@H]1c1ccc2ccccc2c1 ZINC000049048694 JC Annotated Reactive N#CC1=C(N)NC(S[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)=C(C#N)[C@@H]1c1ccc2ccccc2c1 ZINC000049048698 JC Annotated Reactive N#CC1=C(N)NC(S[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)=C(C#N)[C@H]1c1ccc2ccccc2c1 ZINC000049048702 JC Annotated Reactive O=C(OC[C@H](O)[C@H](O)COC(=O)/C(Cc1ccc(O)cc1)=N\O)/C(Cc1ccc(O)cc1)=N\O ZINC000049067334 JC Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC(CO)CO ZINC000049069408 JC Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC(CO)CO ZINC000049070699 JC Annotated Anodyne N#Cc1c(N)nc(S[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)c1-c1ccc(Br)cc1 ZINC000049070893 JC Annotated Mild COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC(CO)CO ZINC000049071269 JC Annotated Anodyne CCOC(=O)c1c(-c2ccccc2OC)n(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)[nH]c1=O ZINC000049088868 JC Annotated Reactive N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ncc(Br)s2)CC1 ZINC000049089409 JC Annotated Mild N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000049090075 JC Annotated Mild N=C(N)NCCC[C@@H](CO)NC(=O)c1sccc1NS(=O)(=O)c1ccc2nsnc2c1 ZINC000049111316 JC Annotated Anodyne COc1c(O)cc2c(O)c3c(O)c(O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3c(O)c2c1O ZINC000049111827 JC Annotated Clean O=P(O)(O)C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)P(=O)(O)O ZINC000049113185 JC Annotated Anodyne CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCCNc2ccccn2)[C@H]2OC(C)(C)O[C@@H]12 ZINC000049113556 JC 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)CN1CCOCC1 ZINC000049761842 JC 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)CN1CCN(C)CC1 ZINC000049761846 JC 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)CN1CCNCC1 ZINC000049762835 JC Annotated Anodyne COC(=O)[C@H](C)NCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213 ZINC000049763087 JC Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CC/C(=C/CO)CO ZINC000049867323 JC Annotated Mild COC(=O)[C@H](C[C@@H]1C=NC=N1)NCc1cc(N(C)C)cc(CN[C@@H](C[C@@H]2C=NC=N2)C(=O)OC)n1 ZINC000049893022 JC Annotated Anodyne COC(=O)[C@H](C[C@H]1C=NC=N1)NCc1cc(N(C)C)cc(CN[C@@H](C[C@@H]2C=NC=N2)C(=O)OC)n1 ZINC000049893024 JC Annotated Anodyne COC(=O)[C@H](C[C@H]1C=NC=N1)NCc1cc(N(C)C)cc(CN[C@@H](C[C@H]2C=NC=N2)C(=O)OC)n1 ZINC000049893026 JC Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C)C(=O)N2 ZINC000000777476 JC Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C)C(=O)N2 ZINC000000777477 JC Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C)C(=O)N2 ZINC000000777478 JC Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C)C(=O)N2 ZINC000000777479 JC Annotated Anodyne CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CBr)cn2C)cn1C ZINC000000835071 JC Annotated Reactive O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 ZINC000000907746 JC Annotated Anodyne C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](OC(C)=O)[C@@]2(O)CO ZINC000523041426 JC Annotated Reactive C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@@]1(C)O[C@H]21 ZINC000523042143 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@@]1(C)O[C@H]21 ZINC000523042147 JC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@@]1(C)O[C@H]21 ZINC000523042148 JC Annotated Mild CCn1c(=O)/c(=C/C=c2\nc3c(o2)=CC=CN3C)s/c1=C/c1sc2ccc(F)cc2[n+]1C ZINC000052569852 JC Annotated Anodyne O=c1[nH]ccc2nc(N[C@H]3CCNC3)nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c12 ZINC000052996529 JC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(OC(=O)c4ccccc4)=C(C)C4(OCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000053045587 JC Annotated Mild Oc1ccc(N[C@@]23c4cc(O)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000053122801 JC Annotated Anodyne Oc1ccc(N[C@]23c4cc(O)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000053122802 JC Annotated Anodyne Oc1ccc(N[C@@]23c4cc(O)ccc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000053122803 JC Annotated Anodyne Oc1ccc(N[C@]23c4cc(O)ccc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000053122804 JC Annotated Anodyne NC1=NC(=S)N=C(N)C1[C@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000053122828 JC Annotated Anodyne NC1=NC(=S)N=C(N)C1[C@@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000053122829 JC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=NCC(=O)O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053271141 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=NCC(=O)O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053271144 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=NC(N)=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053271357 JC Annotated Mild CO[C@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=NC(N)=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053271359 JC Annotated Mild CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)/c(=N/NC(=O)CC(=O)Nc2nccs2)s1 ZINC000053287841 JC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000005543386 JC Annotated Mild Cn1/c(=N\N=C(\CNCCO)[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O)sc2ccccc21 ZINC000005582871 JC Annotated Mild Cn1/c(=N\N=C(\CNCCO)[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)sc2ccccc21 ZINC000005582872 JC Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc(Br)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NN)[C@@H]1O)[C@@H]32 ZINC000005596471 JC Annotated Reactive CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@@H](C)Cl)C[C@H]1C)C2=O ZINC000005662900 JC Annotated Reactive CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@@H](C)Cl)C[C@@H]1C)C2=O ZINC000005662902 JC Annotated Reactive CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2c(n1)OCC2=O ZINC000005811971 JC Annotated Anodyne CC(=O)c1cccc(NC(=O)/C(=N\NC(=S)NN)[C@@H]2C(=O)Nc3ccccc3[S@@]2=O)c1 ZINC000005834639 JC Annotated Mild CC(=O)c1cccc(NC(=O)/C(=N\NC(=S)NN)[C@H]2C(=O)Nc3ccccc3[S@@]2=O)c1 ZINC000005834646 JC Annotated Mild CC(=O)O[C@@H]1[C@@H](N2C(=O)C(=O)c3c(C)cc(Cl)nc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005836185 JC Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1C(=O)C(=O)c2c(C)cc(Cl)nc21 ZINC000005836190 JC Annotated Anodyne CO/N=C1/[C@@H](n2[nH]c(=O)n(-c3ccccc3)c2=O)[C@@H]2C=C[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000005848576 JC Annotated Mild CO/N=C1/[C@@H](n2[nH]c(=O)n(-c3ccccc3)c2=O)[C@H]2C=C[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000005848579 JC Annotated Mild CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cn(CCCCOC(C)=O)nn2)c1=O ZINC000005851538 JC Annotated Anodyne CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000005851544 JC Annotated Anodyne CCCC(=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 ZINC000005889886 JC Annotated Anodyne CCCC(=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 ZINC000005889888 JC Annotated Anodyne NNC(=O)CSc1nnc(CCCCCCCCc2nnc(SCC(=O)NN)o2)o1 ZINC000005923506 JC Annotated Reactive CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](NC(=O)[C@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 ZINC000056874084 JC Annotated Anodyne in-vitro CC(C)[C@H](NC(=O)N[C@@H](C(=O)N[C@@H]1/C=C/CCNC(=O)/C=C/[C@@H](C(C)C)NC1=O)C(C)C)C(=O)O ZINC000056874086 JC Annotated Anodyne in-vitro CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@@H](NC(=O)[C@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 ZINC000056874087 JC Annotated Anodyne in-vitro CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874480 JC Annotated Mild in-vitro CSCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874482 JC Annotated Mild in-vitro CSCCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874485 JC Annotated Mild in-vitro CSCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874487 JC Annotated Mild in-vitro C=C(C(=O)OC)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O ZINC000058475537 JC Annotated Mild Cc1ncc(COP(=O)(O)O)c(/C(=N/[C@@H](CS)C(=O)O)NCCCC[C@H](N)C(=O)O)c1O ZINC000584904909 JC Annotated Mild CC(C)(C)OC(=O)NC[C@H](CONC(=O)OC(C)(C)C)OC(=O)CCNc1nc(N)nc(N)n1 ZINC000058506769 JC Annotated Anodyne NCCN[C@H]1COCCN1c1nc(NNC(=O)c2ccncc2)nc(N2CCCc3ccccc32)n1 ZINC000058519298 JC Annotated Reactive CCN1CCC[C@H]1CCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000058525258 JC Annotated Mild COc1ccc(N[C@]23c4cc(OC)ccc4N[C@@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000058538649 JC Annotated Anodyne COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000058550409 JC Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000058554768 JC Annotated Anodyne 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](SS1)[C@H](O)[C@H]3N2C4=O ZINC000058568797 JC Annotated Reactive CN(C)CCc1ccc(O)c(O)c1C1=C([C@H]2C(=O)N(C)C(=O)N2C)C(=O)c2c(CCN)c[nH]c2C1=O ZINC000058582055 JC Annotated Mild in-vivo N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000058583240 JC Annotated Mild CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C([N+](=O)[O-])=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000058584188 JC Annotated Anodyne Nc1nc(CCNC(=O)C2=NO[C@]3(C=C(Br)C(=O)[C@@H](Br)[C@@H]3O)C2)c[nH]1 ZINC000058594588 JC Annotated Reactive C[C@@H](O)[C@@H](C=O)[C@@H]1N=C(C(=O)O)[C@@H](S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C ZINC000058631760 JC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058644196 JC Annotated Mild CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H]2OC(C)(C)O[C@@H]12 ZINC000058678080 JC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)[C@@H](O)CO)nc12 ZINC000586886514 JC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)[C@H](O)CO)nc12 ZINC000586886522 JC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)[C@H](O)CO)nc12 ZINC000586886525 JC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)[C@@H](O)CO)nc12 ZINC000586886526 JC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](O)[C@H](O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586888943 JC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](O)[C@@H](O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586888946 JC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](O)[C@H](O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586888954 JC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586888958 JC Annotated Anodyne CN(Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)S(=O)(=O)c1cccnc1 ZINC000586928441 JC Annotated Anodyne NS(=O)(=O)c1ccc(CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000586930758 JC Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586930965 JC Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(O)nc(O)nc4[nH]3)cccc12 ZINC000586934254 JC Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(O)nc(O)nc4[nH]3)cccc12 ZINC000586934255 JC Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(O)nc(N)nc4[nH]3)cccc12 ZINC000586935600 JC Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(O)nc(N)nc4[nH]3)cccc12 ZINC000586935604 JC Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(I)cnc3[nH]2)c1 ZINC000586936283 JC Annotated Anodyne C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586936889 JC Annotated Anodyne C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586936894 JC Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c[nH]c(=N)[nH]c-4n3)cccc12 ZINC000586937843 JC Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c[nH]c(=N)[nH]c-4n3)cccc12 ZINC000586937853 JC Annotated Anodyne C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586938607 JC Annotated Anodyne C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586938622 JC Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(O)nc2[nH]1 ZINC000586938634 JC Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(O)nc2[nH]1 ZINC000586938644 JC Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(N)nc2[nH]1 ZINC000586938952 JC Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(N)nc2[nH]1 ZINC000586938957 JC Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3nc(Br)c[nH]c-3n2)cc1 ZINC000586939757 JC Annotated Mild CCS(=O)(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940128 JC Annotated Mild CC1=C(c2ccc3nc(CNC(=O)CNS(=O)(=O)c4ccc(C#N)cc4)[nH]c3c2)NNC(=O)C1 ZINC000586940177 JC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 ZINC000586940329 JC Annotated Mild CN(C)CCOc1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940401 JC Annotated Mild COC(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1OC ZINC000586940433 JC Annotated Mild CN(C)S(=O)(=O)c1cccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12 ZINC000586940485 JC Annotated Mild CN(C)S(=O)(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940513 JC Annotated Mild CN1CCN(c2ccc3nc(CNC(=O)CNS(=O)(=O)c4ccc(C#N)cc4)[nH]c3c2)CC1 ZINC000586940565 JC Annotated Mild COC(=O)c1cc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2cc1OC ZINC000586940662 JC Annotated Mild Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586945215 JC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(S(N)(=O)=O)c4[nH]3)CC2)CC1 ZINC000586954950 JC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(-n5cnnn5)cc4[nH]3)CC2)CC1 ZINC000586955031 JC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)CC2)CC1 ZINC000586955360 JC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(S(N)(=O)=O)cc4[nH]3)CC2)CC1 ZINC000586955368 JC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4nc(C#N)c(C#N)nc4[nH]3)CC2)CC1 ZINC000586955532 JC Annotated Mild CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2N)C1 ZINC000586956025 JC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(O)nc(S)nc4[nH]3)CC2)CC1 ZINC000586956108 JC Annotated Anodyne COc1ccc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956774 JC Annotated Anodyne COc1ccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957222 JC Annotated Anodyne C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586958227 JC Annotated Anodyne C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586958232 JC Annotated Anodyne N=c1[nH]cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc-2[nH]1 ZINC000587045420 JC Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(O)nc(O)nc2[nH]1 ZINC000587045774 JC Annotated Anodyne Nc1nc(O)c2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587045777 JC Annotated Anodyne N=c1[nH]cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc-2[nH]1 ZINC000587195970 JC Annotated Clean Nc1nc(O)c2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2n1 ZINC000587196741 JC Annotated Clean N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)O ZINC000587217899 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587217901 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)O ZINC000587217902 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)O ZINC000587217903 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)O ZINC000587217904 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587217906 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587217907 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587217908 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587218018 JC Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587218019 JC Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587218020 JC Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587218021 JC Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587218121 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587218130 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587218131 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587218133 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)O ZINC000587218193 JC Annotated Clean N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)O ZINC000587218195 JC Annotated Clean N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)O ZINC000587218197 JC Annotated Clean N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)O ZINC000587218198 JC Annotated Clean N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)O ZINC000587218735 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)O ZINC000587218741 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)O ZINC000587218744 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)O ZINC000587218747 JC Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 ZINC000587219041 JC Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 ZINC000587219045 JC Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 ZINC000587219231 JC Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 ZINC000587219232 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219296 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219302 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219303 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219305 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(I)c2[nH]1 ZINC000587219709 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(I)c2[nH]1 ZINC000587219714 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(I)c2[nH]1 ZINC000587219718 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(I)c2[nH]1 ZINC000587219719 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Br)c2[nH]1)C(=O)O ZINC000587220749 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Br)cnc(Br)c2[nH]1)C(=O)O ZINC000587220750 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Br)cnc(Br)c2[nH]1)C(=O)O ZINC000587220752 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Br)c2[nH]1)C(=O)O ZINC000587220753 JC Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 ZINC000587221034 JC Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 ZINC000587221043 JC Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 ZINC000587221047 JC Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 ZINC000587221051 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587222099 JC Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587222101 JC Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587222103 JC Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O ZINC000587222105 JC Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)O ZINC000587222619 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)O ZINC000587222620 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)O ZINC000587222621 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)O ZINC000587222622 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(I)cnc2[nH]1 ZINC000587222769 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(I)cnc2[nH]1 ZINC000587222773 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(I)cnc2[nH]1 ZINC000587222775 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(I)cnc2[nH]1 ZINC000587222777 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587224073 JC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587224080 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587224081 JC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587224082 JC Annotated Anodyne Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C#N)cc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273061 JC Annotated Mild Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273105 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Br)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273111 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273141 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cncc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273146 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273439 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273476 JC Annotated Bother CCOC(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587273477 JC Annotated Bother COc1cc(OC)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000587273491 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273507 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273519 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273561 JC Annotated Bother Cc1c(F)ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587273586 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273607 JC Annotated Mild O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587273836 JC Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587273873 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274144 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274249 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274256 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cc(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274288 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274328 JC Annotated Bother CC(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587274333 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274341 JC Annotated Bother COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1F ZINC000587274361 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274370 JC Annotated Bother C=CCc1cccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587274372 JC Annotated Mild Cc1cnc(Cl)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12 ZINC000587274382 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccnc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274646 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274729 JC Annotated Bother CSc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587274742 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Cl)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274748 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(OC(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274770 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cnc4ccccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274824 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274828 JC Annotated Bother COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Cl ZINC000587274846 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274858 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274863 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274883 JC Annotated Bother Cc1cc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2cc1[N+](=O)[O-] ZINC000587274893 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274975 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274989 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275011 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275025 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cncc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275034 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4cn[nH]c4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275042 JC Annotated Bother COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1C ZINC000587275055 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275056 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275066 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275097 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275108 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)cc(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275113 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275116 JC Annotated Bother Cc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1F ZINC000587275133 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc4ncccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275135 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275139 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275148 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275156 JC Annotated Bother COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1OC ZINC000587275167 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275192 JC Annotated Bother Cc1cc(F)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000587275206 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275209 JC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275217 JC Annotated Bother O=C1c2ccc(O)cc2O[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587342852 JC Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587342853 JC Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587342855 JC Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587342858 JC Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)(c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1)[C@@H](C2)C3=O ZINC000587450303 JC Annotated Anodyne COc1cc2c3c(c1)O[C@](C)(c1cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1)[C@@H](C2)C3=O ZINC000587450307 JC Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)(c1cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1)[C@@H](C2)C3=O ZINC000587450309 JC Annotated Anodyne COc1cc2c3c(c1)O[C@](C)(c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1)[C@@H](C2)C3=O ZINC000587450311 JC Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1)[C@@H](C2)C3=O ZINC000587450317 JC Annotated Anodyne COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)[C@@H](C2)C3=O ZINC000587450319 JC Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)[C@@H](C2)C3=O ZINC000587450321 JC Annotated Anodyne COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1)[C@@H](C2)C3=O ZINC000587450323 JC Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](Cc3ccc4c(O)nc(O)nc4n3)[C@@]2(C)[C@@]12CO2 ZINC000587562777 JC Annotated Anodyne CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610573 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610576 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610584 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610586 JC Annotated Clean CC(=O)[C@](O)(C(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587613340 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587613341 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587613342 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587613343 JC Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@@H](O)[C@@H](O)C(=O)NN)c(=O)c3ccccc23)cc1OCC ZINC000587668726 JC Annotated Reactive CCOc1ccc(-c2nn(C(=O)[C@@H](O)[C@H](O)C(=O)NN)c(=O)c3ccccc23)cc1OCC ZINC000587668737 JC Annotated Reactive CCOc1ccc(-c2nn(C(=O)[C@H](O)[C@H](O)C(=O)NN)c(=O)c3ccccc23)cc1OCC ZINC000587668738 JC Annotated Reactive CCOc1ccc(-c2nn(C(=O)[C@H](O)[C@@H](O)C(=O)NN)c(=O)c3ccccc23)cc1OCC ZINC000587668739 JC Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587743823 JC Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587743839 JC Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587743841 JC Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587743844 JC Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587745062 JC Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587745064 JC Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587745065 JC Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 ZINC000587745067 JC Annotated Anodyne CC(=O)C(=O)[C@@](O)([C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830275 JC Annotated Clean CC(=O)C(=O)[C@@](O)([C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830276 JC Annotated Clean CC(=O)C(=O)[C@@](O)([C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830277 JC Annotated Clean CC(=O)C(=O)[C@@](O)([C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830278 JC Annotated Clean CC(=O)C(=O)[C@@](O)([C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830994 JC Annotated Clean CC(=O)C(=O)[C@@](O)([C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830995 JC Annotated Clean CC(=O)C(=O)[C@@](O)([C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830996 JC Annotated Clean CC(=O)C(=O)[C@@](O)([C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587830997 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587831379 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587831381 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587831382 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587831384 JC Annotated Clean CC(=O)[C@]1([C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587831869 JC Annotated Anodyne CC(=O)[C@](O)([C@]1(C(C)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587831873 JC Annotated Anodyne CC(=O)[C@]1([C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587831877 JC Annotated Anodyne CC(=O)[C@](O)([C@]1(C(C)=O)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587831880 JC Annotated Anodyne CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587833279 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587833280 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587833282 JC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587833283 JC Annotated Clean CC(=O)[C@]1([C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587833965 JC Annotated Anodyne CC(=O)[C@](O)([C@]1(C(C)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587833966 JC Annotated Anodyne CC(=O)[C@]1([C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587833968 JC Annotated Anodyne CC(=O)[C@](O)([C@]1(C(C)=O)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587833969 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587835116 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587835117 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587835118 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587835119 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587836207 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587836208 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587836209 JC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587836210 JC Annotated Anodyne O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1c[nH]cc(Br)c1=O ZINC000587940054 JC Annotated Anodyne N=c1[nH]c2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)C3)nc-2c(Cl)[nH]1 ZINC000587947679 JC Annotated Clean N=c1[nH]c2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)c(O)c4)[C@H](O)C3)nc-2c(Cl)[nH]1 ZINC000587947680 JC Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@H]1O ZINC000587949313 JC Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@H]1O ZINC000587949314 JC Annotated Clean CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000059586017 JC Annotated Clean in-vitro biogenic CCCCC[C@@H](O)CC(=O)CCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 ZINC000059586745 JC Annotated Anodyne in-vitro biogenic COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CO)N3[C@@H](C#N)[C@H](C2)N1C ZINC000059637766 JC Annotated Mild CC(=O)OC[C@H]1O[C@@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059728756 JC Annotated Clean CC(=O)OC[C@@H]1O[C@@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059728759 JC Annotated Anodyne CCOC(=O)C(O)(CC1=NC(C(=O)OC)(C(=O)OC)[C@@H](c2cccc(C=O)c2)O1)C(=O)OCC ZINC000006003056 JC Annotated Anodyne C=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000006193383 JC Annotated Anodyne CCOC(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000006498403 JC Annotated Anodyne COCCN1C[C@@H](CO)O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)C1 ZINC000061896948 JC Annotated Anodyne CN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(C(=O)O)cc3)C[C@@H](CO)O2)CC1 ZINC000061904376 JC Annotated Anodyne CCCCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921977 JC Annotated Anodyne CCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921978 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(Br)cc2C1=O ZINC000061922106 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000061922584 JC Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061922943 JC Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061922948 JC Annotated Anodyne OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccs3)C[C@@H](CO)O2)CC1 ZINC000061928987 JC Annotated Anodyne O=S(=O)(CCN1CCCC1)NCCNS(=O)(=O)c1ccc(F)cc1Br ZINC000061931164 JC Annotated Anodyne COc1cc(OCc2ccc(C)cc2)ccc1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O ZINC000061935917 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCc2cn(nn2)CCCC1=O ZINC000061946396 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCCN(C)C ZINC000061946454 JC Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947142 JC Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947143 JC Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947145 JC Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947160 JC Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 ZINC000061947246 JC Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(F)cc1 ZINC000061947248 JC Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000061947249 JC Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947256 JC 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(C(F)(F)F)cc1 ZINC000061947265 JC Annotated Anodyne Cc1cc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)n[nH]1 ZINC000618005640 JC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@](C)(O)CCl)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@]1(C)O[C@H]21 ZINC000618006308 JC Annotated Reactive COC(=O)[C@H](CSSCCN(C)C)NC(=O)CNC(=O)c1cccc2c1OCCO2 ZINC000618007910 JC Annotated Reactive Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)C[C@@H]1NNC(=O)[C@H]2CCCC[C@@H]12 ZINC000618011983 JC Annotated Reactive Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)C[C@@H]1NNC(=O)[C@@H]2CCCC[C@@H]12 ZINC000618011998 JC Annotated Reactive Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)C[C@@H]1NNC(=O)[C@H]2CCCC[C@H]12 ZINC000618011999 JC Annotated Reactive Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)C[C@@H]1NNC(=O)[C@@H]2CCCC[C@H]12 ZINC000618012001 JC Annotated Reactive CCNC(=O)c1cccc(CNC(=O)[C@@H]2CN(C[C@@H]3NC(=O)[C@@H]4CCCC[C@@H]4N3)CCO2)c1 ZINC000618012531 JC Annotated Anodyne CCNC(=O)c1cccc(CNC(=O)[C@@H]2CN(C[C@@H]3NC(=O)[C@@H]4CCCC[C@H]4N3)CCO2)c1 ZINC000618012534 JC Annotated Anodyne CCNC(=O)c1cccc(CNC(=O)[C@@H]2CN(C[C@@H]3NC(=O)[C@H]4CCCC[C@@H]4N3)CCO2)c1 ZINC000618012535 JC Annotated Anodyne CCNC(=O)c1cccc(CNC(=O)[C@@H]2CN(C[C@@H]3NC(=O)[C@H]4CCCC[C@H]4N3)CCO2)c1 ZINC000618012536 JC Annotated Anodyne O=C(CN1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)SC[C@@H]3c2cccs2)CC1)NC[C@@H]1CCCO1 ZINC000618013481 JC Annotated Anodyne O=C(CN1CCN(C[C@@H]2NC(=O)[C@H]3[C@H](c4cccs4)CS[C@H]3N2)CC1)NC[C@H]1CCCO1 ZINC000618013485 JC Annotated Anodyne O=C(CN1CCN(C[C@@H]2NC(=O)[C@H]3[C@H](c4cccs4)CS[C@H]3N2)CC1)NC[C@@H]1CCCO1 ZINC000618013487 JC Annotated Anodyne O=C(CN1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)SC[C@@H]3c2cccs2)CC1)NC[C@H]1CCCO1 ZINC000618013491 JC Annotated Anodyne CO[C@@H]1C[C@@H]2N[C@H](CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)NC(=O)[C@@H]2C[C@H]1OC ZINC000618014128 JC Annotated Anodyne CO[C@H]1C[C@@H]2C(=O)N[C@@H](CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)N[C@H]2C[C@H]1OC ZINC000618014132 JC Annotated Anodyne CO[C@H]1C[C@H]2C(=O)N[C@@H](CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)N[C@H]2C[C@H]1OC ZINC000618014133 JC Annotated Anodyne CO[C@@H]1C[C@@H]2N[C@H](CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)NC(=O)[C@H]2C[C@H]1OC ZINC000618014134 JC Annotated Anodyne CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@@H](OC)C[C@H]2N1 ZINC000618014566 JC Annotated Anodyne CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@H](OC)C[C@H]2N1 ZINC000618014572 JC Annotated Anodyne CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@H](OC)C[C@@H]2N1 ZINC000618014573 JC Annotated Anodyne CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@@H](OC)C[C@@H]2N1 ZINC000618014574 JC Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2C[C@@H](S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CN[C@H]21 ZINC000618014607 JC Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2C[C@@H](S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CN[C@@H]21 ZINC000618014618 JC Annotated Anodyne Cc1cccc(NC(=O)CNC(=O)[C@@H]2CC[C@@H]3C(=O)N[C@@H](CN4CCOCC4)N[C@@H]3C2)c1C ZINC000618014962 JC Annotated Anodyne Cc1cccc(NC(=O)CNC(=O)[C@@H]2CC[C@@H]3C(=O)N[C@H](CN4CCOCC4)N[C@@H]3C2)c1C ZINC000618014963 JC Annotated Anodyne Cc1cccc(NC(=O)CNC(=O)[C@@H]2CC[C@@H]3C(=O)N[C@H](CN4CCOCC4)N[C@H]3C2)c1C ZINC000618014964 JC Annotated Anodyne Cc1cccc(NC(=O)CNC(=O)[C@@H]2CC[C@@H]3C(=O)N[C@@H](CN4CCOCC4)N[C@H]3C2)c1C ZINC000618014965 JC Annotated Anodyne C[C@@H]1N[C@H](N2CCOCC2)NC(=O)[C@@H]1CCC(=O)N1CCC[C@@H]1C(=O)Nc1nccs1 ZINC000618015301 JC Annotated Anodyne C[C@@H]1N[C@H](N2CCOCC2)NC(=O)[C@H]1CCC(=O)N1CCC[C@H]1C(=O)Nc1nccs1 ZINC000618015309 JC Annotated Anodyne C[C@@H]1N[C@H](N2CCOCC2)NC(=O)[C@@H]1CCC(=O)N1CCC[C@H]1C(=O)Nc1nccs1 ZINC000618015310 JC Annotated Anodyne C[C@@H]1N[C@H](N2CCOCC2)NC(=O)[C@H]1CCC(=O)N1CCC[C@@H]1C(=O)Nc1nccs1 ZINC000618015311 JC Annotated Anodyne CC(C)(C)NC(=O)CNC(=O)N1CCN(C[C@@H]2NC(=O)[C@H]3[C@H](c4cccs4)CS[C@H]3N2)CC1 ZINC000618015611 JC Annotated Anodyne CC(C)(C)NC(=O)CNC(=O)N1CCN(C[C@@H]2NC(=O)[C@@H]3[C@@H](N2)SC[C@@H]3c2cccs2)CC1 ZINC000618015612 JC Annotated Anodyne CC(C)(C)NC(=O)CNC(=O)N1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)SC[C@@H]3c2cccs2)CC1 ZINC000618015613 JC Annotated Anodyne CC(C)(C)NC(=O)CNC(=O)N1CCN(C[C@@H]2NC(=O)[C@@H]3[C@@H](N2)SC[C@H]3c2cccs2)CC1 ZINC000618015614 JC Annotated Anodyne C[C@H](SC[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@@H]2c1ccccc1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O ZINC000618015674 JC Annotated Anodyne C[C@H](SC[C@@H]1NC(=O)[C@@H]2[C@H](N1)SC[C@H]2c1ccccc1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O ZINC000618015675 JC Annotated Anodyne C[C@H](SC[C@@H]1NC(=O)[C@H]2[C@@H](c3ccccc3)CS[C@H]2N1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O ZINC000618015676 JC Annotated Anodyne C[C@H](SC[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1ccccc1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O ZINC000618015677 JC Annotated Anodyne Cc1ccc(Cl)cc1N1CCN(CCN2[C@@H]3N[C@@H]4[C@@H](C(=O)NC(=O)N4C)N3C[C@H]2C)CC1 ZINC000618016318 JC Annotated Anodyne Cc1ccc(Cl)cc1N1CCN(CCN2[C@@H]3N[C@H]4[C@@H](C(=O)NC(=O)N4C)N3C[C@H]2C)CC1 ZINC000618016319 JC Annotated Anodyne Cc1ccc(Cl)cc1N1CCN(CCN2[C@H](C)CN3[C@@H]4C(=O)NC(=O)N(C)[C@H]4N[C@@H]32)CC1 ZINC000618016320 JC Annotated Anodyne Cc1ccc(Cl)cc1N1CCN(CCN2[C@H](C)CN3[C@@H]4C(=O)NC(=O)N(C)[C@@H]4N[C@@H]32)CC1 ZINC000618016321 JC Annotated Anodyne CN1C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000618016624 JC Annotated Anodyne CN1C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000618016635 JC Annotated Anodyne CN1C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000618016637 JC Annotated Anodyne CN1C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000618016638 JC Annotated Anodyne COc1ccc(N2CCN(CC(=O)Nc3ccc4c(c3)=NC(=O)N=4)[C@H](C(=O)N(C)C)C2)cc1 ZINC000618017034 JC Annotated Clean COc1ccc(N2CCN(CC(=O)Nc3ccc4c(c3)=NC(=O)N=4)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000618017038 JC Annotated Clean C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1N1CCC(=O)NC1=O ZINC000618017103 JC Annotated Anodyne CN(C)CCc1ccc(O)c(O)c1C1=C([C@@H]2C(=O)N(C)C(=O)N2C)C(=O)c2c(CCN)c[nH]c2C1=O ZINC000062224917 JC Annotated Mild in-vivo C[C@H]1OC(c2ccc(O)c(O)c2)=N[C@H]1C(=O)NCCCNCCCNC(=O)c1cccc(O)c1O ZINC000062235631 JC Annotated Clean in-vitro C[C@H]1OC(c2ccc(O)c(O)c2)=N[C@@H]1C(=O)NCCCNCCCNC(=O)c1cccc(O)c1O ZINC000062235643 JC Annotated Clean in-vitro Cc1cn2c3c(=O)n(Cc4nn[nH]n4)c(=O)n(C)c3nc2n1-c1ccccc1OC(F)(F)F ZINC000621431880 JC Annotated Anodyne Nc1nc(N2CCN3C[C@@H](COc4ncnc5[nH]ncc45)CC[C@@H]3C2)nc2nc(-c3ccco3)nn12 ZINC000064220937 JC Annotated Anodyne CC(C)(C)OC(=O)NC[C@@H](CONC(=O)OC(C)(C)C)OC(=O)CCNc1nc(N)nc(N)n1 ZINC000064274570 JC Annotated Anodyne NCCN[C@@H]1COCCN1c1nc(NNC(=O)c2ccncc2)nc(N2CCCc3ccccc32)n1 ZINC000064277717 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000064426731 JC Annotated Reactive O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NN[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000064426732 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000064436595 JC Annotated Reactive O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NN[C@@H]1O[C@@H]2[C@H](O)C(=O)O[C@@H]2[C@H]1O ZINC000064437084 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000064446860 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000064446862 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064447178 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064447179 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000064447757 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000064447758 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000064447760 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000064447762 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000064447972 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000064447974 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000064448179 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000064448181 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000064448398 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000064448400 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000064448402 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000064448403 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000064448405 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000064448407 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O ZINC000064448716 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O ZINC000064448718 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000064448892 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000064448894 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000064448895 JC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000064448897 JC Annotated Reactive C[C@H]1O[C@@H](NNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000064448905 JC Annotated Reactive O=c1c(CN2CCC(O)CC2)cc(CN2CCC(O)CC2)cc(CN2CCC(O)CC2)c1O ZINC000064451022 JC Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCC#N ZINC000064528028 JC Annotated Mild C#CCSC[C@H](N)C(=O)Oc1c(OC)cc(C(=O)OCCCCNC(=N)N)cc1OC ZINC000064548537 JC Annotated Mild O=C(O)C[C@H]1OC[C@H]2O[C@H]3C=C[C@H]4O[C@@H]5[C@@H](C[C@@H]4O[C@@H]3CC=C[C@@H]2O1)O[C@H]1CC=CCO[C@@H]1[C@H]5O ZINC000064634052 JC Annotated Anodyne in-vitro O=C(O)C[C@@H]1OC[C@H]2O[C@H]3C=C[C@H]4O[C@@H]5[C@@H](C[C@@H]4O[C@@H]3CC=C[C@@H]2O1)O[C@H]1CC=CCO[C@@H]1[C@H]5O ZINC000064634054 JC Annotated Anodyne in-vitro O=C(NC/C=C/[C@H]1O[C@@H](n2cnc(C(F)(F)F)c2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O ZINC000064746639 JC Annotated Clean CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006733337 JC Annotated Reactive O=C1c2cc3c(cc2-c2c1c1ccc(Cl)cc1c(=O)n2C[C@H](O)[C@H](O)[C@H](O)CO)OCO3 ZINC000653691286 JC Annotated Clean C/C=C/CCc1cc2cc(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c(OC)c(O)c2c(=O)o1 ZINC000653708750 JC Annotated Anodyne C/C=C/CC[C@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c(OC)c(O)c2C(=O)O1 ZINC000653712995 JC Annotated Anodyne O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](O)Cc1ccccn1 ZINC000653725568 JC Annotated Anodyne CO[C@H]1c2c(c(C)c(C)oc2=O)O[C@@]2(C)[C@H]1[C@@H](C)[C@]1(O)CC(=O)C(C)(C)C(=O)[C@@]1(O)[C@H]2O ZINC000653732506 JC Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2nnc(o2)CNC(=O)CC[C@@H](C=O)NC1=O ZINC000653733749 JC Annotated Mild C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO)C3 ZINC000653768510 JC Annotated Anodyne C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@@]3(F)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O ZINC000653779457 JC Annotated Mild C[C@@](CCN1Cc2cc(C#Cc3ccc(OCCO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O ZINC000653779466 JC Annotated Mild CC1(C)[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653795133 JC Annotated Mild Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H](O)C#N)no1 ZINC000653795287 JC Annotated Reactive Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](O)C#N)no1 ZINC000653795288 JC Annotated Reactive CC1(C)[C@H](NC(=O)/C(=N\OCc2ccccc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653799683 JC Annotated Mild CC1=C(N2CC[C@@]3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)C[C@@H]3F)C2=O)COC1=O ZINC000653821679 JC Annotated Anodyne CC1=C(N2CC[C@]3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)C[C@@H]3F)C2=O)COC1=O ZINC000653821680 JC Annotated Anodyne CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)CC3)C2=O)COC1=O ZINC000653823237 JC Annotated Anodyne CC1=C(N2CC[C@@]3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)C[C@H]3F)C2=O)COC1=O ZINC000653823245 JC Annotated Anodyne CC1=C(N2CC[C@]3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)C[C@H]3F)C2=O)COC1=O ZINC000653823246 JC Annotated Anodyne C[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1 ZINC000653823296 JC Annotated Anodyne C[C@H]1CC2(CCN(C[C@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1 ZINC000653823298 JC Annotated Anodyne CC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc5c(c4)-c4nnnn4C5)CC3)C2=O)COC1=O ZINC000653825242 JC Annotated Anodyne C[C@@H]1CC2(CCN(C[C@@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1 ZINC000653825300 JC Annotated Anodyne C[C@@H]1CC2(CCN(C[C@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1 ZINC000653825302 JC Annotated Anodyne NC1CCN(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2cc4c(cc2F)NC(=O)C4)C3)CC1 ZINC000653842842 JC Annotated Anodyne Cc1cc2c(cc1C(=O)N[C@@H]1C[C@@H]3CC[C@H](C1)N3S(=O)(=O)N1CCC(N)CC1)CC(=O)N2 ZINC000653842863 JC Annotated Anodyne CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@H]1CN ZINC000653845118 JC Annotated Mild CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@H]1CN ZINC000653845145 JC Annotated Mild CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@@H]1CN ZINC000653845146 JC Annotated Mild CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@@H]1CN ZINC000653846585 JC Annotated Mild Cc1ccc(NC2=c3cc([N+](=O)[O-])ccc3=NC2=O)cc1NC1=c2cc([N+](=O)[O-])ccc2=NC1=O ZINC000653909264 JC Annotated Bother CC1=C(C(=O)NNC(N)=S)C(c2ccc(Cl)cc2)C(C(=O)NNC(N)=S)=C(C)N1 ZINC000066073986 JC Annotated Reactive C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CO)cc3)cc2)CC1)C(=O)NO ZINC000066074512 JC Annotated Mild CCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066075854 JC Annotated Mild CCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066075857 JC Annotated Mild CCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066075861 JC Annotated Mild CCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066075864 JC Annotated Mild CC[C@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 ZINC000066099308 JC Annotated Mild in-vitro biogenic COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)N2CCNC2=O)C3=N1 ZINC000066113923 JC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)N2CCNC2=O)C3=N1 ZINC000066113929 JC Annotated Anodyne C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@H]1CO ZINC000066136517 JC Annotated Anodyne C/C(=C\c1cc(F)c(OCCC(F)F)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066252244 JC Annotated Anodyne C/C(=C\c1cc(F)c(OCC2(F)CCC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066258563 JC Annotated Anodyne C/C(=C\c1cc(F)c(OCC2CCC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066258777 JC Annotated Anodyne C/C(=C\c1cc(F)c(OC[C@@H](F)C2CC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066258778 JC Annotated Anodyne CC(=O)OC[C@@H]1C=C(OC(C)=O)C(=O)[C@@H](OCC(=O)NCc2cn(Cc3ccccc3)nn2)O1 ZINC000066259030 JC Annotated Mild C=C1C(=O)[C@]23C[C@H]1C[C@H]1O[C@@H](O)[C@H]4[C@](CO)([C@H]12)[C@@H](C[C@@H](OC(C)=O)[C@@]4(C)COC(C)=O)OC3=O ZINC000066263765 JC Annotated Mild C=C1C(=O)[C@]23C[C@H]1C[C@H]1O[C@H](O)[C@H]4[C@](CO)([C@H]12)[C@@H](C[C@@H](OC(C)=O)[C@@]4(C)COC(C)=O)OC3=O ZINC000066263768 JC Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000068203040 JC Annotated Anodyne COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000068244076 JC Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C/C=C1\CCOC1=O ZINC000068590078 JC Annotated Mild C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000070450963 JC Annotated Mild in-vitro biogenic CCC[C@]1(OO[C@H]2O[C@@](C)(CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)C=C[C@@H]2[C@@H]1CC[C@]2(O)CCC ZINC000070451002 JC Annotated Reactive in-vitro biogenic COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC ZINC000070454590 JC Annotated Anodyne in-vitro biogenic COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1OC ZINC000070454592 JC Annotated Anodyne in-vitro biogenic C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)C[C@]3(O)[C@@H]4[C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]13)[C@]2(C)O ZINC000070454870 JC Annotated Anodyne in-vitro biogenic C[C@@]12CCC[C@@](C)(C(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CCC1=C[C@@](C)([C@@H](O)CO)CC[C@H]12 ZINC000070455228 JC Annotated Anodyne in-vitro biogenic C[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@H](CC(=O)O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 ZINC000070455349 JC Annotated Anodyne in-vitro biogenic C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC/C(=C/CO)CO ZINC000070455588 JC Annotated Mild in-vitro biogenic O=C(COc1ccccc1C(=O)NN/C=C1/C=CC(=O)C(O)=C1)NN/C=C1/C=CC(=O)C(O)=C1 ZINC000070461149 JC Annotated Reactive COc1cc(O)c2c(c1C)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071316918 JC Annotated Anodyne C[C@@]1(CNC(=O)[C@H](CN)NC(=O)c2ccc(-c3ccc(Br)cc3)cc2)NC(=O)NC1=O ZINC000071788669 JC Annotated Anodyne C[C@]1(CNC(=O)[C@H](CN)NC(=O)c2ccc(-c3ccc(Br)cc3)cc2)NC(=O)NC1=O ZINC000071788670 JC Annotated Anodyne CC(=O)O[C@@H](CC(=O)[C@@H](C)CCC=C(C)C)/C(C)=C/CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO ZINC000072113463 JC Annotated Anodyne CC(=O)O[C@@H](CC(=O)[C@H](C)CCC=C(C)C)/C(C)=C/CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO ZINC000072113464 JC Annotated Anodyne CC(=O)O[C@H](CC(=O)[C@@H](C)CCC=C(C)C)/C(C)=C/CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO ZINC000072113465 JC Annotated Anodyne CC(=O)O[C@H](CC(=O)[C@H](C)CCC=C(C)C)/C(C)=C/CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO ZINC000072113466 JC Annotated Anodyne Cc1nc(NS(=O)(=O)c2ccc3ccccc3c2)sc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000072116303 JC Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccccc2C(F)(F)F)nn1 ZINC000072139578 JC Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccccc2C(F)(F)F)nn1 ZINC000072139579 JC Annotated Anodyne COc1ccc(-n2c(-c3cncc(NS(C)(=O)=O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000072173252 JC Annotated Anodyne N[C@@]1(CCn2c(=O)[nH]c(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072173439 JC Annotated Anodyne N[C@]1(CCn2c(=O)[nH]c(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072173440 JC Annotated Anodyne O=C1O[C@H]([C@@H](O)Cn2c(=O)[nH]c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072173546 JC Annotated Anodyne CC(=O)Nn1c(Cc2c(NCCC(=O)O)sc3c2CCCC3)nnc1SCC(=O)NN ZINC000072175626 JC Annotated Reactive COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cccc(O)c3O)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000072176957 JC Annotated Clean COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000072177940 JC Annotated Bother CS[C@@]12C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C(=O)[C@@]13C[C@H]4C(=O)C[C@@H](SS1)[C@H](O)[C@H]4N3C2=O ZINC000073030393 JC Annotated Reactive CC(C)CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1 ZINC000073138782 JC Annotated Mild O=C(CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)NC1CCC1 ZINC000073139725 JC Annotated Anodyne CCCOCCn1c(=O)nc(N2CCN(CC(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21 ZINC000073142424 JC Annotated Anodyne COc1ccc2nnc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000073164640 JC Annotated Anodyne CC(=O)O[C@H]1[C@H]2c3cc4c(cc3C(=O)N3CC[C@](O)([C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H]23)OCO4 ZINC000073169477 JC Annotated Anodyne COc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000073169570 JC Annotated Anodyne CNC(=O)c1cccn1-c1nnn(CCCCCCn2nnc(-n3cccc3C(=O)NC)n2)n1 ZINC000073314669 JC Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)N(C)C(=O)[C@H]13 ZINC000008018937 JC Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)C=C[C@@H]1OC(C)=O ZINC000008035659 JC Annotated Mild CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000008035847 JC Annotated Reactive CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1O)[C@@H](O)[C@H]24 ZINC000008214990 JC Annotated Anodyne CC[C@@H](C)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 ZINC000008221313 JC Annotated Mild in-vitro CC[C@H](C)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 ZINC000008221315 JC Annotated Mild in-vitro biogenic CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 ZINC000008221362 JC Annotated Mild in-vitro biogenic 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)CC1 ZINC000008234248 JC Annotated Anodyne in-vitro C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O ZINC000008234365 JC Annotated Anodyne in-vitro biogenic CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000082071157 JC Annotated Anodyne CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000082071158 JC Annotated Anodyne CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000082071159 JC Annotated Anodyne CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000082071160 JC Annotated Anodyne CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000082074274 JC Annotated Anodyne CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000082074277 JC Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081165 JC Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081166 JC Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(CCN)CCO ZINC000082081956 JC Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(CCN)CCO ZINC000082081959 JC Annotated Anodyne C[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO ZINC000082082805 JC Annotated Bother C[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO ZINC000082082806 JC Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000082082939 JC Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000082082940 JC Annotated Anodyne C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO ZINC000082083021 JC Annotated Bother C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO ZINC000082083022 JC Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(CCN)CCO ZINC000082084125 JC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(CCN)CCO ZINC000082084126 JC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN ZINC000082084216 JC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN ZINC000082084217 JC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCNCC1 ZINC000082084222 JC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCNCC1 ZINC000082084223 JC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCCNCC1 ZINC000082084224 JC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCCNCC1 ZINC000082084225 JC Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OCCN(CCN)CCO)cs2)c1 ZINC000082084780 JC Annotated Anodyne O=C(CNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)OCCOCCN1CCNCC1 ZINC000082084847 JC Annotated Bother O=C(CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)OCCOCCN1CCNCC1 ZINC000082084900 JC Annotated Bother NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085102 JC Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085103 JC Annotated Anodyne CN(CC(=O)OCCN(CCN)CCO)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085607 JC Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OCCN(CCN)CCO)cs2)c1 ZINC000082085643 JC Annotated Anodyne CN(CC(=O)OCCN(CCN)CCO)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085667 JC Annotated Bother CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085711 JC Annotated Anodyne C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082086516 JC Annotated Anodyne C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082086517 JC Annotated Anodyne C=C(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@]2(O)CC[C@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(COC)=C13 ZINC000082123163 JC Annotated Mild C=C(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@]2(O)CC[C@](C)(O)[C@H](OC(C)=O)[C@@]23OC(=O)C(COC)=C13 ZINC000082123164 JC Annotated Mild CC(=O)NCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082135785 JC Annotated Bother CC(=O)NCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082136001 JC Annotated Bother CC(=O)NCCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082136004 JC Annotated Bother CC(=O)NCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082136005 JC Annotated Bother CC(=O)NCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000082150092 JC Annotated Bother COc1cc(C2=NO[C@H](CO[C@@H]3O[C@H](CSc4ncn[nH]4)[C@@H](O)[C@H]3O)C2)cc(OC)c1OC ZINC000082156712 JC Annotated Anodyne COc1cc(C2=NO[C@@H](CO[C@@H]3O[C@H](CSc4ncn[nH]4)[C@@H](O)[C@H]3O)C2)cc(OC)c1OC ZINC000082156714 JC Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(=O)OC)CC3 ZINC000082196395 JC Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(=O)OC)CC3 ZINC000082196396 JC Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(C)=O)C3 ZINC000082196407 JC Annotated Anodyne COC(=O)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082196446 JC Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(C)=O)C3 ZINC000082196452 JC Annotated Anodyne CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000082196454 JC Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 ZINC000082201018 JC Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 ZINC000082201021 JC Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201095 JC Annotated Anodyne COC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201099 JC Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCOCC1)CC3)N1CCOCC1 ZINC000082201257 JC Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC(C)=O)CC3 ZINC000082201516 JC Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC(C)=O)CC3 ZINC000082201519 JC Annotated Anodyne CC(=O)OCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201600 JC Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205408 JC Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210123 JC Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210124 JC Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235684 JC Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235685 JC Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000082235735 JC Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000082235736 JC Annotated Anodyne COc1cc(CCC[O+]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1O[C@@H](c1ccc3c(c1)OCO3)C2 ZINC000084154135 JC Annotated Reactive in-vitro biogenic Nc1ncc(COCc2cn(-c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)nn2)c(N)n1 ZINC000084602137 JC Annotated Anodyne CC(C)[C@H](N)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](C)[C@@H]1OC(=O)[C@@H](N)C(C)C ZINC000084604503 JC Annotated Clean NC(=O)c1ncn(CC[C@]2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(N)=O ZINC000084671487 JC Annotated Anodyne NC(=O)c1ncn(CC[C@@]2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(N)=O ZINC000084671488 JC Annotated Anodyne CC(=O)N1CCN(c2nc(Nc3ccc(C#N)nc3)nc(N3CCN(C(C)=O)CC3)n2)CC1 ZINC000084688563 JC Annotated Mild Nn1c(CS(=O)(=O)/C=C/S(=O)(=O)c2ccccc2)nnc1CS(=O)(=O)Nc1ccccc1 ZINC000084692821 JC Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2C1 ZINC000084708869 JC Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1C[C@H]2CN(c3ccncc3)C[C@@H]2C1 ZINC000084708871 JC Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 ZINC000084708873 JC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000084725325 JC Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000084739567 JC Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000084739569 JC Annotated Clean CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccc(OC)cc1 ZINC000008599158 JC Annotated Anodyne CN(C)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 ZINC000008599161 JC Annotated Clean CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24 ZINC000008681866 JC Annotated Anodyne NC(=O)CNC(=O)[C@@H]1C[C@@]2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1 ZINC000008691368 JC Annotated Bother COc1ccc(C(=O)N2C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1 ZINC000008691369 JC Annotated Bother COc1ccc(C(=O)N2C[C@@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1 ZINC000008691370 JC Annotated Bother CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)[C@@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O ZINC000008829489 JC Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)[C@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O ZINC000008829490 JC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24 ZINC000085493050 JC Annotated Anodyne in-vitro biogenic C/C=C1/C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(OC(C)=O)[C@H](C)[C@@H]1OC(C)=O)[C@@H]2O ZINC000085511076 JC Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H](C)[C@]4(O)[C@H](O)[C@H]3O)c2c1O ZINC000085511553 JC Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085511660 JC Annotated Anodyne in-vitro biogenic CC[C@@]1(O)[C@@H](CO)O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@H]1O ZINC000085511661 JC Annotated Anodyne in-vitro biogenic CC[C@@]1(O)[C@@H](CO)O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@H]1O ZINC000085511764 JC Annotated Anodyne in-vitro biogenic CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC ZINC000085530452 JC Annotated Anodyne in-vitro biogenic C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@H]4[C@@H]([C@H](O)C(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O ZINC000085531557 JC Annotated Anodyne in-vitro biogenic C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]([C@@H](O)C[C@@]3(O)[C@@H]4C[C@H](O)[C@H]5C[C@H](O)CC[C@@]5(C)[C@H]4C[C@@]13O)[C@]2(C)O ZINC000085531561 JC Annotated Anodyne in-vitro biogenic CC(=O)OC[C@]1(O)[C@@H]2CC[C@@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@]3([C@@H]2O)[C@H]1O ZINC000085531853 JC Annotated Anodyne in-vitro biogenic C/C=C/C1=CN2C(=O)c3cc(O[C@@H]4O[C@@H](C)[C@@H](NC)[C@](C)(O)[C@H]4O)c(C)c(O)c3N[C@@H](O)[C@@H]2C1 ZINC000085553914 JC Annotated Anodyne C=C1C(=O)N2[C@H]3N(C)c4c(cc(Cl)c(OC)c4OC)[C@@]3(O)[C@@H](O)[C@@]2(SC)C(=O)N1C ZINC000085564554 JC Annotated Anodyne CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CCCO ZINC000085567362 JC Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c(c4cnccc14)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000085568761 JC Annotated Clean in-vitro biogenic CC(C)CCc1ccc2nc(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3OCCCO)[c-]2c1 ZINC000085569258 JC Annotated Anodyne in-vitro biogenic O=C1c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c2C(=O)c2c1c(O)c([N+](=O)[O-])c(CO)c2[N+](=O)[O-] ZINC000085584148 JC Annotated Clean C=CCc1ccc(O[C@H]2O[C@@H]3[C@@H](O)[C@H]4C[C@@H](O)CC[C@@H]4C[C@H]4C[C@H](CCO)[C@@]2(O)[C@@H](O)[C@@]43O)cc1 ZINC000085592220 JC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@@H](O)[C@@H](CCO)CC[C@@H]4[C@H]5C=C[C@@H](O)C[C@@H]5[C@@]2(O)[C@@H](O)[C@]34O)cc1 ZINC000085592222 JC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@]23C[C@H](CO)[C@@H](CCO)C=CO3)cc1 ZINC000085592226 JC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](O)[C@@H](CCO)CC[C@@H]4C[C@H](CCO)[C@@]2(O)[C@@H](O)[C@@]43O)cc1 ZINC000085592230 JC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@]3(O)C[C@H]4C=C[C@@H](O)C[C@@H]4[C@@]2(O)[C@H]3O)cc1 ZINC000085592232 JC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@]3(O)C[C@@H]4CC[C@H](O)C[C@@H]4[C@@]2(O)[C@H]3O)cc1 ZINC000085592233 JC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@]3(O)CC[C@H]([C@H](CO)CCCO)[C@@]2(O)[C@H]3O)cc1 ZINC000085592235 JC Annotated Mild in-vitro biogenic COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(C)=O)c(C3CCCC3)cc2c1 ZINC000085592490 JC Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@@]3(O)C=C[C@H](N)CC3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592535 JC Annotated Anodyne 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)cc2c1 ZINC000085592547 JC Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H](C3(O)CCNCC3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592551 JC Annotated Anodyne in-vitro biogenic O=C1c2ccccc2C(=O)c2c1ccc(O[C@H]1O[C@@H](C3(O)CCCC3)[C@H](O)[C@@H](O)[C@@H]1O)c2O ZINC000085593200 JC Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593482 JC Annotated Clean in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593810 JC Annotated Reactive in-vitro biogenic COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595378 JC Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@H]2[C@H](O)O[C@@H](CO)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595391 JC Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CC(C)C)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595409 JC Annotated Anodyne in-vitro biogenic COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)CN[C@@H]42)[C@H](OC(=O)CCCCC(C)(C)O)[C@H]3O)cc1 ZINC000085598898 JC Annotated Anodyne CC1C2=C(OC3=C1C(=O)c1c(O)c(O)c(O)c(O)c1C3=O)C(=O)c1c(O)c(O)c(O)c(O)c1C2=O ZINC000085637780 JC Annotated Mild CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12 ZINC000085644575 JC Annotated Anodyne in-vitro biogenic CC(C)C(=O)CC[C@@]1(C)CC[C@]2(C)[C@H](CC=C3[C@@H](O)[C@@]4(O)CO[C@@H]5O[C@H]2[C@@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000085729748 JC Annotated Anodyne in-man CC(C)C(=O)CC[C@]1(C)CC[C@@]2(C)[C@H](CC=C3[C@@H](O)[C@@]4(O)CO[C@@H]5O[C@H]2[C@@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000085729754 JC Annotated Anodyne in-man CC(C)C(=O)CC[C@@]1(C)CC[C@@]2(C)[C@H](CC=C3[C@@H](O)[C@@]4(O)CO[C@@H]5O[C@H]2[C@@H]3[C@@]5(O)[C@@H]4O)C1=O ZINC000085729759 JC Annotated Anodyne in-man 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@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000085800014 JC Annotated Mild in-man 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@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000085800015 JC Annotated Mild in-man Cc1cc(O)c2c3c1C(=O)[C@@H]1[C@H](O)[C@@]3(COC2=O)[C@@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)C[C@]13O ZINC000085800578 JC Annotated Anodyne COc1cc(C(=O)O[C@H]2[C@@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O ZINC000085816769 JC Annotated Anodyne CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 ZINC000085849739 JC Annotated Anodyne in-man CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 ZINC000085849743 JC Annotated Anodyne in-man CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 ZINC000085849745 JC Annotated Anodyne in-man CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 ZINC000085849752 JC Annotated Anodyne in-man C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/CO)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12 ZINC000085856869 JC Annotated Mild C=C1C(=O)O[C@@H]2/C=C(/CO)C[C@H](O)/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 ZINC000085959614 JC Annotated Mild C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NC[C@@]1(C)NC(=O)NC1=O ZINC000087613064 JC Annotated Mild C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NC[C@]1(C)NC(=O)NC1=O ZINC000087613065 JC Annotated Mild O=C(NC[C@H](O)CO)[C@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@@H]23)O1 ZINC000089469197 JC Annotated Anodyne O=C(NC[C@H](O)CO)[C@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@H]23)O1 ZINC000089469198 JC Annotated Anodyne O=C(NC[C@H](O)CO)[C@@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@@H]23)O1 ZINC000089469200 JC Annotated Anodyne O=C(NC[C@H](O)CO)[C@@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@H]23)O1 ZINC000089469202 JC Annotated Anodyne CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21 ZINC000009097018 JC Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000009195791 JC Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000009195798 JC Annotated Anodyne O=C1CN(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 ZINC000009562661 JC Annotated Anodyne O=C1CN(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 ZINC000009562662 JC Annotated Anodyne COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1 ZINC000009592486 JC Annotated Bother Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000009961393 JC Annotated Anodyne CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009988645 JC Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O ZINC000095486228 JC Annotated Mild in-vitro biogenic N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(Br)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000095542627 JC Annotated Anodyne N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1 ZINC000095552098 JC Annotated Mild COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1 ZINC000095552453 JC Annotated Anodyne N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1 ZINC000095552914 JC Annotated Mild COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1 ZINC000095554019 JC Annotated Anodyne COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1 ZINC000095554068 JC Annotated Anodyne CC(=O)C[C@]12C(=O)c3cccc(O)c3C(=O)[C@H]1[C@@]1(O[C@H](C)CC(=O)[C@H]1O)O[C@@H]1CC(=O)O[C@@H]12 ZINC000095555333 JC Annotated Clean COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1 ZINC000095555763 JC Annotated Anodyne COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1 ZINC000095556029 JC Annotated Anodyne CC(=O)C[C@]12C(=O)c3cccc(O)c3C(=O)[C@H]1[C@@]1(O[C@H](C)C[C@H](O)[C@H]1O)O[C@@H]1CC(=O)O[C@@H]12 ZINC000095556094 JC Annotated Clean C[C@H]1O[C@H](O[C@]23C(=O)[C@@H](O)[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O ZINC000095559550 JC Annotated Mild CN1CCC(N2CCN([C@@H]3CN(Cc4cn(Cc5ccc(F)cc5)nn4)S(=O)(=O)C3)CC2)CC1 ZINC000095567930 JC Annotated Anodyne CN1CCC(N2CCN([C@H]3CN(Cc4cn(Cc5ccc(F)cc5)nn4)S(=O)(=O)C3)CC2)CC1 ZINC000095567931 JC Annotated Anodyne CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1 ZINC000095569301 JC Annotated Anodyne CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1 ZINC000095569302 JC Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000095569645 JC Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000095569646 JC Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCCN1CCCC1=O ZINC000095569779 JC Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCCN1CCCC1=O ZINC000095569780 JC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095570608 JC Annotated Anodyne C[C@@H](O)[C@H](NC(=O)c1cc2c([nH]c3ccc(O)cc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O ZINC000095587037 JC Annotated Anodyne COc1c(C)cnc(CNc2ccc3c(c2)nc(C)n3C[C@@H](O)[C@H]2O[C@H](O)[C@@H](O)[C@H]2O)c1C ZINC000095588719 JC Annotated Anodyne CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(C(F)(F)F)c2)[C@](O)(CO)[C@]1(C)O ZINC000095591397 JC Annotated Anodyne COc1ccnc(CNc2ccc3c(c2)nc(C)n3C[C@@H](O)[C@H]2O[C@H](O)[C@@H](O)[C@H]2O)c1OC ZINC000095591501 JC Annotated Anodyne N[n+]1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095593542 JC Annotated Anodyne CS(=O)(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]21 ZINC000095597349 JC Annotated Anodyne CS(=O)(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]21 ZINC000095597350 JC Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 ZINC000095598774 JC Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 ZINC000095598775 JC Annotated Anodyne C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F ZINC000095598956 JC Annotated Anodyne C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F ZINC000095598957 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095604351 JC Annotated Anodyne Cc1ccc(Cn2cc(CN3C[C@H](N4CCN(CCN(C)C)CC4)CS3(=O)=O)nn2)cc1 ZINC000095605149 JC Annotated Anodyne Cc1ccc(Cn2cc(CN3C[C@@H](N4CCN(CCN(C)C)CC4)CS3(=O)=O)nn2)cc1 ZINC000095605150 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(-c3cncnc3)cc2C1=O ZINC000095605433 JC Annotated Anodyne Cc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)nc2c1N=C(O)c1cccnc1N2C1CC1 ZINC000095618614 JC Annotated Anodyne in-man Cc1c(O)cnc2c1N=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2C1CC1 ZINC000095618627 JC Annotated Anodyne in-man Cc1c(O)cnc2c1N=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2C1CC1 ZINC000095618628 JC Annotated Anodyne in-man CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3 ZINC000095618765 JC Annotated Anodyne in-man CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3 ZINC000095618766 JC Annotated Anodyne in-man O=Cc1c(Cl)cccc1Nc1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095626147 JC Annotated Anodyne in-man O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1Nc1ccc(O)c(Cl)c1CO ZINC000095626149 JC Annotated Anodyne in-man N[C@H](CC/C(O)=N\[C@@H](CSc1c(O)c(O)cc2c1CCN2)/C(O)=N\CC(=O)O)C(=O)O ZINC000095626178 JC Annotated Mild in-man 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[C@@H]3Cc4c([nH]c5ccccc45)CN3C(=O)[C@H]21 ZINC000095635952 JC 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[C@H]3Cc4c([nH]c5ccccc45)CN3C(=O)[C@H]21 ZINC000095635953 JC Annotated Mild in-vitro COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)CN(C)C)C1 ZINC000095661857 JC Annotated Anodyne CC(=O)N(C)C[C@H]1Oc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2C(=O)N(C)C[C@@H]1C ZINC000095662466 JC Annotated Anodyne CCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095663943 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 ZINC000095665782 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095665801 JC Annotated Anodyne COCC(=O)N1[C@H](C(=O)N2CCN(C)CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 ZINC000095665958 JC Annotated Anodyne CCC(=O)N1CC2(CN(C(=O)CN3CCOCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095666011 JC Annotated Anodyne CCC(=O)N1CC2(CN(C(=O)CN3CCOCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095666014 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095666492 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095666499 JC Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2S(=O)(=O)c1cn(C)cn1 ZINC000095666555 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 ZINC000095666751 JC Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCN(C)CC1 ZINC000095668810 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO ZINC000095676087 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO ZINC000095676088 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO ZINC000095676089 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO ZINC000095676090 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO ZINC000095676091 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO ZINC000095676092 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO ZINC000095676093 JC Annotated Anodyne O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO ZINC000095676094 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095677359 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095677360 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095677361 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095677362 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095677363 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095677364 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095677365 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095677366 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095678097 JC Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095678100 JC Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095678101 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095678103 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095678104 JC Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095678106 JC Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095678108 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095678109 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095678268 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095678269 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095678271 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095678273 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095678274 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095678275 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095678277 JC Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095690078 JC Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095690080 JC Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095690082 JC Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095690084 JC Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095690086 JC Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095690088 JC Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095690090 JC Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095690092 JC Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095690814 JC Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095691183 JC Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095691351 JC Annotated Anodyne COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700560 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700561 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700562 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700563 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700564 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700565 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700566 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700567 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095700930 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095700931 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095700932 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095700933 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095700934 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095700935 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095700936 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095700937 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703270 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703271 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#CC(C)(C)O)cc2C1=O ZINC000095703272 JC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703273 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703274 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703275 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#CC(C)(C)O)cc2C1=O ZINC000095703276 JC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703277 JC Annotated Mild CS(=O)(=O)N1CCN(C[C@@H]2Cc3nc(C4=C5C=NN=C5C=CC4)nc(N4CCOCC4)c3O2)CC1 ZINC000095707583 JC Annotated Anodyne CS(=O)(=O)N1CCN(C[C@H]2Cc3nc(C4=C5C=NN=C5C=CC4)nc(N4CCOCC4)c3O2)CC1 ZINC000095707585 JC Annotated Anodyne CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710607 JC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710609 JC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710611 JC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710613 JC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710614 JC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710616 JC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710618 JC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710620 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095711198 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095711200 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095711202 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095711204 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095711206 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095711208 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095711210 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095711213 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711875 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711877 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711879 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711881 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711883 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711886 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711889 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711890 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713377 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713383 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713387 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713391 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713395 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713399 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713403 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095713408 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095713801 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095713804 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095713809 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095713812 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095713815 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095713820 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095713822 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095714786 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095714788 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095714791 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095714793 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095714795 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095714798 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095714800 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095714803 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095715215 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095715217 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095715219 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095715220 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095715223 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095715224 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095715226 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095715228 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715526 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715533 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715536 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715538 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715540 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715541 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715544 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715545 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715548 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715550 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715551 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715553 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715555 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715557 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715559 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715562 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725918 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725919 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725920 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725921 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725922 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725923 JC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725924 JC Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726045 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095726046 JC Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726047 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095726048 JC Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726049 JC Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726050 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095726051 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095726052 JC Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726053 JC Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726054 JC Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726055 JC Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726056 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095726057 JC Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726058 JC Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095726059 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(Br)cc2C1=O ZINC000095727512 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095728047 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095728049 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095728052 JC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095728055 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095728057 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095728059 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095728061 JC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095728065 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095729599 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095729602 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095729607 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095729610 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095729612 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095729615 JC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095729619 JC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095729621 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733217 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733331 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733344 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733727 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733806 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733824 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733839 JC Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095733970 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095734198 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095734213 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095734256 JC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095734349 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095734358 JC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095734379 JC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095734387 JC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095735308 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095735317 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(-c3cncnc3)cc2C1=O ZINC000095735407 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095735503 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095735527 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095735797 JC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000095749686 JC Annotated Clean CN1CCN(C(=O)[C@H]2[C@H]3c4cccc(=O)n4C[C@@H]([C@@H]2CO)N3S(=O)(=O)c2ccccc2F)CC1 ZINC000095755221 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095755222 JC Annotated Anodyne CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3S(=O)(=O)c2ccccc2F)CC1 ZINC000095755224 JC Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F)N1CCOCC1 ZINC000095755225 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095755226 JC Annotated Anodyne O=C([C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F)N1CCOCC1 ZINC000095755228 JC Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1cn(C)cn1 ZINC000095793503 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095793632 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095793633 JC Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095793685 JC Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095793686 JC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095793713 JC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095793714 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 ZINC000095794812 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(=O)C2CC2)C1 ZINC000095796094 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(=O)C2CC2)C1 ZINC000095796096 JC Annotated Anodyne CCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796160 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095797938 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095797946 JC Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1S(C)(=O)=O ZINC000095797956 JC Annotated Anodyne CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1S(C)(=O)=O ZINC000095797972 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095798010 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCCN(C)C ZINC000095810190 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCc2cnnn2CCCC1=O ZINC000095818331 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCCN(C)C ZINC000095818426 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCc2cnnn2CCCC1=O ZINC000095818427 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCCN(C)C ZINC000095818428 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCCN(C)C ZINC000095818429 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCCN(C)C ZINC000095818430 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCCN(C)C ZINC000095818667 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCCN(C)C ZINC000095854530 JC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCc2cn(nn2)CCCC1=O ZINC000095856667 JC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCCN(C)C ZINC000095856669 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCCN(C)C ZINC000095857473 JC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCCN(C)C ZINC000095859780 JC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCCN(C)C ZINC000095860646 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(S(C)(=O)=O)C1 ZINC000095864580 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(S(C)(=O)=O)C1 ZINC000095864581 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 ZINC000095864824 JC Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095865198 JC Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095865199 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(C)=O)C1 ZINC000095865409 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(C)=O)C1 ZINC000095865410 JC Annotated Anodyne COCC(=O)N1CC2(CN(C(=O)CN3CCOCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095865657 JC Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095867181 JC Annotated Mild COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(S(C)(=O)=O)CC1 ZINC000095867791 JC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(S(C)(=O)=O)CC1 ZINC000095867792 JC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(S(C)(=O)=O)C1 ZINC000095868414 JC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CN(S(C)(=O)=O)C1 ZINC000095868415 JC Annotated Anodyne CCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868475 JC Annotated Anodyne CCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868476 JC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(S(C)(=O)=O)C1 ZINC000095868870 JC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CN(S(C)(=O)=O)C1 ZINC000095868871 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095868918 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 ZINC000095868958 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 ZINC000095869132 JC Annotated Anodyne CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@@H]2N3S(C)(=O)=O)CC1 ZINC000095878919 JC Annotated Anodyne CN1CCN(C(=O)[C@H]2[C@H]3c4ccc(C5=CCCC5)c(=O)n4C[C@@H]([C@@H]2CO)N3S(C)(=O)=O)CC1 ZINC000095878920 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)C1CC1 ZINC000095878994 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)C1CC1 ZINC000095878995 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CC2)[C@@H](C(=O)NCCc2cn(C)cn2)[C@@H]1CO ZINC000095878996 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CC3)[C@@H]21 ZINC000095878997 JC Annotated Anodyne O=C(NCCCN1CCOCC1)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO ZINC000095879187 JC Annotated Anodyne O=C(NCCCN1CCOCC1)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO ZINC000095879188 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO ZINC000095879197 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 ZINC000095879198 JC Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCN(C)CC1 ZINC000095879210 JC Annotated Anodyne COCC(=O)N1[C@H](C(=O)N2CCN(C)CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 ZINC000095879211 JC Annotated Anodyne CCN1[C@H](C(=O)NCCOC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(C(=O)N(C)C)cc4)c3=O)[C@@H]21 ZINC000095879457 JC Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccc(C(=O)N(C)C)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCOC ZINC000095879458 JC Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1S(C)(=O)=O ZINC000095879513 JC Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1S(C)(=O)=O ZINC000095879514 JC Annotated Anodyne O=C(NCc1cccc(F)c1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1cnccn1 ZINC000095879668 JC Annotated Anodyne O=C(NCc1cccc(F)c1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 ZINC000095879669 JC Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1cnccn1 ZINC000095879700 JC Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 ZINC000095879701 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095879731 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095879732 JC Annotated Anodyne CCN1[C@H](C(=O)NCCc2cn(C)cn2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 ZINC000095879851 JC Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1cn(C)cn1 ZINC000095879852 JC Annotated Anodyne CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCN(C)CC1)[C@@H]2CO ZINC000095879909 JC Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCN(C)CC1 ZINC000095879910 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO ZINC000095879962 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 ZINC000095879963 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095879978 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095879979 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000095880056 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000095880057 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095880162 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095880163 JC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCC4CC4)[C@@H]3N2S(C)(=O)=O)cc1 ZINC000095880215 JC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NCC4CC4)[C@H]3N2S(C)(=O)=O)cc1 ZINC000095880216 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1 ZINC000095880304 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO ZINC000095880305 JC Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2S(=O)(=O)c1cn(C)cn1 ZINC000095880383 JC Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1cn(C)cn1 ZINC000095880384 JC Annotated Anodyne CCN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1cn(C)cn1 ZINC000095880529 JC Annotated Anodyne CCN1[C@H](C(=O)NCCc2cn(C)cn2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21 ZINC000095880530 JC Annotated Anodyne CCN1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)NCCc1cn(C)cn1)[C@@H]2CO ZINC000095880748 JC Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1cn(C)cn1 ZINC000095880749 JC Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccc(C(=O)N(C)C)c2)c3=O)[C@@H]1CO ZINC000095880930 JC Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]1N2S(C)(=O)=O ZINC000095880938 JC Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(C)(=O)=O ZINC000095880939 JC Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1 ZINC000095881063 JC Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)C1CC1 ZINC000095881064 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095881140 JC Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095881141 JC Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1S(C)(=O)=O ZINC000095881396 JC Annotated Anodyne CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)NCC3CC3)[C@@H]2CO)c1 ZINC000095881456 JC Annotated Anodyne CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCC4CC4)N[C@@H]32)c1 ZINC000095881457 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2N1Cc1cocn1 ZINC000095881602 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN3CCOCC3)[C@H]2N1Cc1cocn1 ZINC000095881603 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1 ZINC000095881622 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO ZINC000095881623 JC Annotated Anodyne CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCCC5)c4=O)[C@@H]2N3S(C)(=O)=O)CC1 ZINC000095881665 JC Annotated Anodyne CN1CCN(C(=O)[C@H]2[C@H]3c4ccc(C5=CCCCC5)c(=O)n4C[C@@H]([C@@H]2CO)N3S(C)(=O)=O)CC1 ZINC000095881666 JC Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2S(C)(=O)=O ZINC000095881681 JC Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2S(C)(=O)=O ZINC000095881682 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCN(C)CC1)[C@@H]2CO ZINC000095881713 JC Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCN(C)CC1 ZINC000095881714 JC Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NCC4CC4)[C@H]3N2S(C)(=O)=O)c1 ZINC000095881728 JC Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCC4CC4)[C@@H]3N2S(C)(=O)=O)c1 ZINC000095881729 JC Annotated Anodyne COCC(=O)N1[C@H](C(=O)N2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 ZINC000095881748 JC Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCOCC1 ZINC000095881749 JC Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2S(=O)(=O)c1cn(C)cn1 ZINC000095881801 JC Annotated Anodyne CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1cn(C)cn1 ZINC000095881802 JC Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(S(C)(=O)=O)[C@@H]21 ZINC000095881876 JC Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(S(C)(=O)=O)[C@@H](C(=O)NCC2CC2)[C@@H]1CO ZINC000095884492 JC Annotated Anodyne O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO ZINC000095884662 JC Annotated Anodyne O=C(NCCCN1CCOCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2 ZINC000095884663 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000095884664 JC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1 ZINC000095884665 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1 ZINC000095884714 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCCC4)CC[C@H]32)c1 ZINC000095884715 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1 ZINC000095884716 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@H]32)c1 ZINC000095884717 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@H]32)c1 ZINC000095884718 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1 ZINC000095884719 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1 ZINC000095884720 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCCC4)CC[C@H]32)c1 ZINC000095884721 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@H]32)c1 ZINC000095884998 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@@H]32)c1 ZINC000095884999 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@H]32)c1 ZINC000095885000 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@@H]32)c1 ZINC000095885001 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@@H]32)c1 ZINC000095885002 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@H]32)c1 ZINC000095885003 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@@H]32)c1 ZINC000095885004 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@H]32)c1 ZINC000095885005 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1 ZINC000095885054 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1 ZINC000095885055 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1 ZINC000095885056 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1 ZINC000095885057 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1 ZINC000095885058 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1 ZINC000095885059 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1 ZINC000095885060 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885261 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885262 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885263 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885264 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885265 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885266 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885267 JC Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885268 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN(C)C)CC[C@@H]32)cc1 ZINC000095885337 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@@H]32)cc1 ZINC000095885338 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@H]32)cc1 ZINC000095885339 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccncn1 ZINC000095885427 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccncn1 ZINC000095885428 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095885453 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095885454 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095885455 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095885456 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095885457 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095885458 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095885459 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 ZINC000095885569 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 ZINC000095885570 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 ZINC000095885571 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1 ZINC000095885602 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1 ZINC000095885603 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1 ZINC000095885604 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1 ZINC000095885605 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1 ZINC000095885606 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1 ZINC000095885663 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccncn4)CC[C@@H]32)c1 ZINC000095885812 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)c1 ZINC000095885813 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)c1 ZINC000095885814 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@@H]32)c1 ZINC000095885846 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1 ZINC000095885847 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1 ZINC000095885848 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@@H]32)c1 ZINC000095885849 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1 ZINC000095885850 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@@H]32)c1 ZINC000095885851 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@@H]32)c1 ZINC000095885852 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1 ZINC000095885853 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885897 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885898 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885899 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885900 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885901 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885902 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885903 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1 ZINC000095885904 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885921 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885922 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885923 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885924 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885925 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885926 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 ZINC000095885927 JC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 ZINC000095885928 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886334 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886335 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886336 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886337 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886338 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886339 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886340 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1 ZINC000095886341 JC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(F)c3)O2)CC1 ZINC000095886862 JC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(F)c3)O2)CC1 ZINC000095886863 JC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(F)c3)O2)CC1 ZINC000095886864 JC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(F)c3)O2)CC1 ZINC000095886865 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886866 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886867 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886868 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886869 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886870 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886871 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886872 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 ZINC000095886873 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 ZINC000095886978 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 ZINC000095886979 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 ZINC000095886980 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 ZINC000095886981 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 ZINC000095887232 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 ZINC000095887233 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 ZINC000095887234 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 ZINC000095887235 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 ZINC000095887236 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 ZINC000095887237 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 ZINC000095887238 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4cccc(F)c4)CC[C@@H]32)c1 ZINC000095887247 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4cccc(F)c4)CC[C@@H]32)c1 ZINC000095887248 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@@H]32)c1 ZINC000095887249 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@H]32)c1 ZINC000095887250 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4cccc(F)c4)CC[C@H]32)c1 ZINC000095887251 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@H]32)c1 ZINC000095887252 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4cccc(F)c4)CC[C@H]32)c1 ZINC000095887253 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@@H]32)c1 ZINC000095887254 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095887262 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095887263 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095887264 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095887265 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095887266 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095887267 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@H]21 ZINC000095887268 JC Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21 ZINC000095887269 JC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1 ZINC000095887497 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1 ZINC000095887498 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1 ZINC000095887500 JC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1 ZINC000095887503 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCc1ccncn1 ZINC000095887763 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCc1ccncn1 ZINC000095887764 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCc1ccncn1 ZINC000095887765 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCc1ccncn1 ZINC000095887766 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCc1ccncn1 ZINC000095887767 JC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095887768 JC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095887769 JC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095887770 JC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095887771 JC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095887772 JC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095887773 JC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 ZINC000095887774 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1 ZINC000095887835 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1 ZINC000095887836 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1 ZINC000095887837 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1 ZINC000095887838 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1 ZINC000095887839 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1 ZINC000095887840 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887880 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887881 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887882 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887883 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887884 JC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887885 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887886 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095887887 JC Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCOC)O[C@H]1CO2 ZINC000095892876 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095893192 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095893193 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095893194 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095893195 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095893196 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095893197 JC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095893198 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1 ZINC000095905888 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1 ZINC000095905889 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1 ZINC000095905890 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1 ZINC000095905891 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1 ZINC000095905892 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1 ZINC000095905893 JC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1 ZINC000095905894 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905908 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905909 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905910 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905911 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905912 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905913 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905914 JC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905915 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906073 JC Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906074 JC Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906075 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906076 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906077 JC Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906078 JC Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906079 JC Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906080 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095907949 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095907950 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095907951 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095907952 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095907953 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095907954 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 ZINC000095907955 JC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 ZINC000095907956 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907970 JC Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907971 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907972 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907973 JC Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907974 JC Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907975 JC Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907976 JC Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907977 JC Annotated Anodyne C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]1(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC[C@@H]21 ZINC000095909438 JC Annotated Anodyne in-vitro biogenic COc1cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O ZINC000095909912 JC Annotated Anodyne in-vitro biogenic C[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 ZINC000095910255 JC Annotated Anodyne in-vitro biogenic CCN1[C@H]2[C@@]34[C@@H]5CC[C@](COC)([C@H]3[C@H](OC)[C@]2(O)[C@@]2(OC)C[C@H](OC)[C@H]3C[C@@H]4[C@@H]2[C@H]3O)[C@H]1O5 ZINC000095910366 JC 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]2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@H]3C[C@H]21 ZINC000095910434 JC Annotated Mild in-vitro biogenic COc1cc2c(=O)oc3c(OC)c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc(c1O)c2c34 ZINC000095910766 JC Annotated Bother in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000095911183 JC Annotated Mild in-vitro biogenic CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H]2O[C@H]2OC[C@@](O)([C@@H]3O)[C@@H](O)[C@]24O)C1=O ZINC000095911373 JC 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@@H]2[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O ZINC000095911474 JC Annotated Anodyne in-vitro biogenic C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1O ZINC000095911520 JC Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000095911638 JC Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](O)[C@]3(C2)[C@@H]1O ZINC000095913479 JC Annotated Mild in-vitro biogenic COc1cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000095913630 JC Annotated Bother in-vitro biogenic C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO ZINC000095913665 JC Annotated Mild in-vitro biogenic C[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@H](CC(=O)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 ZINC000095913752 JC Annotated Anodyne in-vitro biogenic CC(=O)OC[C@@]1(OC(C)=O)[C@@H](OC(C)=O)[C@@]23O[C@@H]1[C@H]1CC(=O)CC[C@]1(O)[C@@H]2C=C(C)[C@@H]3OC(C)=O ZINC000095913846 JC Annotated Anodyne in-vitro biogenic CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000095913995 JC Annotated Anodyne in-vitro biogenic CC1(C)[C@H]2CCC3=C[C@@](C)([C@H](O)CO)CC[C@H]3[C@]2(C)CC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095914154 JC Annotated Anodyne in-vitro biogenic CC1=C2[C@@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3 ZINC000095914324 JC Annotated Anodyne in-vitro biogenic CC1=C2C(=O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3 ZINC000095914325 JC Annotated Mild in-vitro biogenic C=C1[C@@H]2CC[C@@H]3C[C@@]2(CC[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 ZINC000095914396 JC Annotated Mild in-vitro biogenic C=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@]2(O)C(=O)C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]12)C[C@@]3(C)O ZINC000095914398 JC Annotated Mild in-vitro biogenic C=C1[C@H]2C[C@H](O)C(C)(C)C(=O)[C@]2(O)C[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000095914399 JC Annotated Mild in-vitro biogenic C=C1[C@@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]43C)([C@H]1O)[C@@H]2O ZINC000095914603 JC Annotated Mild in-vitro biogenic CC(C)C[C@](O)(C(=O)O[C@@](CC(C)C)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O)[C@H](C)O ZINC000095914822 JC Annotated Anodyne in-vitro biogenic CC1(C)OC[C@@]2(CO[C@@H](OC[C@H]3O[C@@H](OC[C@H]4[C@H]5CC[C@H](C5)C4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)O1 ZINC000095918644 JC Annotated Anodyne in-vitro biogenic C[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3 ZINC000095918659 JC Annotated Anodyne in-vitro biogenic C[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@@]2(C)C3=CC[C@](C)([C@@H](O)CO)C[C@@H]3CC[C@H]12 ZINC000095918828 JC Annotated Anodyne in-vitro biogenic COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O ZINC000095918861 JC Annotated Anodyne in-vitro biogenic CC1(C)CC[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000095919165 JC Annotated Anodyne in-vitro biogenic C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O ZINC000095919492 JC Annotated Anodyne in-vitro biogenic CC(C)[C@H]1/C=C\C(=O)NCC/C=C/[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 ZINC000095920992 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019463 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019465 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000096019597 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000096019600 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000096019603 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)OC)C2)nn1 ZINC000096019605 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000096019627 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(Cl)cc3)[C@H](C(=O)OC)C2)nn1 ZINC000096019628 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccccc1 ZINC000096019636 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccccc1 ZINC000096019639 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccccc1 ZINC000096019641 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccccc3)[C@H](C(=O)OC)C2)nn1 ZINC000096019643 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019661 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019664 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(C)cc3)[C@H](C(=O)OC)C2)nn1 ZINC000096019665 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000096019677 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccc(OC)cc3)[C@H](C(=O)OC)C2)nn1 ZINC000096019679 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(Cc3ccc(F)cc3)CCS2(=O)=O)nn1 ZINC000096019727 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(Cc3ccc(F)cc3)CCS2(=O)=O)nn1 ZINC000096019730 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)nn1 ZINC000096019732 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)nn1 ZINC000096019734 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(Cc3ccccc3)CCS2(=O)=O)nn1 ZINC000096019736 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(Cc3ccccc3)CCS2(=O)=O)nn1 ZINC000096019738 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(Cc3ccc(C)cc3)CCS2(=O)=O)nn1 ZINC000096019739 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(Cc3ccc(C)cc3)CCS2(=O)=O)nn1 ZINC000096019740 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(Cc3ccc(OC)cc3)CCS2(=O)=O)nn1 ZINC000096019742 JC Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(Cc3ccc(OC)cc3)CCS2(=O)=O)nn1 ZINC000096019744 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(CCOC(C)=O)nn1 ZINC000096019846 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(CCOC(C)=O)nn1 ZINC000096019848 JC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1cn(CCOC(C)=O)nn1 ZINC000096019850 JC Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1cn(CCOC(C)=O)nn1 ZINC000096019852 JC Annotated Anodyne CCCCCCN1CCN([C@@H]2CN(Cc3cn(CCCC(=O)OC)nn3)S(=O)(=O)C2)CC1 ZINC000096020831 JC Annotated Anodyne CCCCCCN1CCN([C@H]2CN(Cc3cn(CCCC(=O)OC)nn3)S(=O)(=O)C2)CC1 ZINC000096020832 JC Annotated Anodyne COC(=O)CCCn1cc(CN2C[C@@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1 ZINC000096020855 JC Annotated Anodyne COC(=O)CCCn1cc(CN2C[C@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1 ZINC000096020856 JC Annotated Anodyne COCCCn1cc(CN2C[C@@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1 ZINC000096020857 JC Annotated Anodyne COCCCn1cc(CN2C[C@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1 ZINC000096020858 JC Annotated Anodyne COC(=O)CCCn1cc(CN2C[C@H](N3CCN(Cc4ccccc4F)CC3)CS2(=O)=O)nn1 ZINC000096020861 JC Annotated Anodyne COC(=O)CCCn1cc(CN2C[C@@H](N3CCN(Cc4ccccc4F)CC3)CS2(=O)=O)nn1 ZINC000096020862 JC Annotated Anodyne COCCCn1cc(CN2C[C@H](N3CCN(Cc4ccccc4F)CC3)CS2(=O)=O)nn1 ZINC000096020863 JC Annotated Anodyne COCCCn1cc(CN2C[C@@H](N3CCN(Cc4ccccc4F)CC3)CS2(=O)=O)nn1 ZINC000096020864 JC Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 ZINC000096020898 JC Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 ZINC000096020899 JC Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096020906 JC Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096020907 JC Annotated Anodyne Cc1ccc(Cn2cc(CN3C[C@H](N4CCN(C5CCN(C)CC5)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020918 JC Annotated Anodyne Cc1ccc(Cn2cc(CN3C[C@@H](N4CCN(C5CCN(C)CC5)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020919 JC Annotated Anodyne Cc1cc(C)cc(Cn2cc(CN3C[C@H](N4CCN(CCN(C)C)CC4)CS3(=O)=O)nn2)c1 ZINC000096020926 JC Annotated Anodyne Cc1cc(C)cc(Cn2cc(CN3C[C@@H](N4CCN(CCN(C)C)CC4)CS3(=O)=O)nn2)c1 ZINC000096020927 JC Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@@H](N4CCN(CCN(C)C)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020928 JC Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@H](N4CCN(CCN(C)C)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020929 JC Annotated Anodyne CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000096020930 JC Annotated Anodyne CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000096020931 JC Annotated Anodyne CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(Cl)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000096020932 JC Annotated Anodyne CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4ccc(Cl)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000096020933 JC Annotated Anodyne COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@@H]1O)C2 ZINC000096167451 JC Annotated Anodyne COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@H]1O)C2 ZINC000096167452 JC Annotated Anodyne O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1 ZINC000096174263 JC Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(/CO)C[C@H](O)/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 ZINC000096269579 JC Annotated Mild CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21COS(=O)(=O)O1 ZINC000096888321 JC Annotated Mild NCCCC[C@H](N)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)CCCCN ZINC000096888357 JC Annotated Mild C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCC1 ZINC000096888398 JC Annotated Anodyne C[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCC1 ZINC000096888399 JC Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)[C@H](O)[C@@H]1O ZINC000096900499 JC Annotated Clean CSC(=O)O[C@H]1CO[C@@]2(COS(N)(=O)=O)OC(C)(C)O[C@H]2[C@@H]1I ZINC000096901412 JC Annotated Reactive O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 ZINC000096910060 JC Annotated Anodyne O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCO1 ZINC000096910061 JC Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/COC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000096910872 JC Annotated Anodyne CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 ZINC000096922136 JC Annotated Anodyne CS(=O)(=O)CC[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 ZINC000096927647 JC Annotated Anodyne CONC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 ZINC000096933618 JC Annotated Anodyne CONC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 ZINC000096933619 JC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCON(C(=O)CO)CC4)nc3)c(F)c2)C(=O)O1 ZINC000096933623 JC Annotated Anodyne CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 ZINC000096933627 JC Annotated Anodyne O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCO[C@@H](CNCc2cc3c(cn2)OCCO3)C1 ZINC000096934617 JC Annotated Anodyne COc1cc(O)cc2c1C(=O)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](c1cc(O)c(OC)c(O)c1)O2 ZINC000098082247 JC Annotated Anodyne N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)N(CCCCBr)c1ccccc12 ZINC000098084679 JC Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(CCCCBr)c1ccccc12 ZINC000098084680 JC Annotated Reactive 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)CC1 ZINC000098207792 JC Annotated Anodyne COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1nnc(NC(C)=O)s1)n2CC(=O)O ZINC000098208133 JC Annotated Anodyne