CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccccn4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100021870 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCCC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100052144 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCN(C)CC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100052228 IB Annotated Mild CC(=O)O[C@@H]1O[C@@H]([C@]2(O)C3=CCCC(O)=C3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000100088004 IB Annotated Mild in-vitro COc1cc([C@H]2[C@]3(O)[C-](C(=O)c4ccccc4)[C@@]4(O)C(=O)O[C@H](C[C@@]24O)[C@@H]3O)oc(=O)c1 ZINC000100192043 IB Annotated Anodyne in-vitro COc1cc([C@H]2[C@]3(O)[C-](C(=O)c4ccccc4)[C@@]4(O)C(=O)O[C@H](C[C@@]24O)[C@H]3O)oc(=O)c1 ZINC000100192046 IB Annotated Anodyne in-vitro O=C1C[C@@H]([C@]2(c3ccccc3)NC(=O)N([C@@H]3C[C@@H]4CO[C@H](O4)C3=O)C2=O)[C@@H]2CO[C@@H]1O2 ZINC000100238829 IB Annotated Anodyne O=C1C[C@@H]([C@@]2(c3ccccc3)NC(=O)N([C@@H]3C[C@@H]4CO[C@H](O4)C3=O)C2=O)[C@@H]2CO[C@@H]1O2 ZINC000100238831 IB Annotated Anodyne O=C1C[C@@H]([C@]2(c3ccccc3)NC(=O)N([C@H]3C[C@@H]4CO[C@H](O4)C3=O)C2=O)[C@@H]2CO[C@@H]1O2 ZINC000100238832 IB Annotated Anodyne O=C1C[C@@H]([C@@]2(c3ccccc3)NC(=O)N([C@H]3C[C@@H]4CO[C@H](O4)C3=O)C2=O)[C@@H]2CO[C@@H]1O2 ZINC000100238834 IB Annotated Anodyne COc1cc([C@H]2[C@@]3(O)[C@@H](O)[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000100302611 IB Annotated Anodyne in-vitro COc1cc([C@@H]2[C@@]3(O)[C@@H](O)[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000100302614 IB Annotated Anodyne in-vitro CCCC1=C2C(=O)C3=CC(=O)C4=C(O[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@]45O)C(=O)C3=C2C=C(C)N1 ZINC000100305605 IB Annotated Mild in-vitro CCCC1=C2C(=O)C3=CC(=O)C4=C(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@]45O)C(=O)C3=C2C=C(C)N1 ZINC000100305611 IB Annotated Mild in-vitro CCCC1=C2C(=O)C3=CC(=O)C4=C(O[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@]45O)C(=O)C3=C2C=C(C)N1 ZINC000100305615 IB Annotated Mild in-vitro CCCC1=C2C(=O)C3=CC(=O)C4=C(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@]45O)C(=O)C3=C2C=C(C)N1 ZINC000100305620 IB Annotated Mild in-vitro CCOC1=CC=C/C(=C2/N=c3c([nH]c(=O)n3-c3cccc(Cl)c3)=C(C(N)=O)N2)C1=O ZINC000100559269 IB Annotated Mild C[C@@H]1C(=O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000100778938 IB Annotated Anodyne in-man endogenous C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C)C(=O)C[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100778939 IB Annotated Anodyne in-man endogenous C[C@@H]1C(=O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000100778940 IB Annotated Anodyne in-man endogenous C[C@@H]1C(=O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000100778941 IB Annotated Anodyne in-man endogenous 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CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nccs4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100805017 IB Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@@H]([C@@H]2[C@H]1OC(C)=O)[C@@H](O)[C@H]3O ZINC000100827089 IB Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H]3CC[C@@H]([C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[C@@H](O)[C@H]3O ZINC000100827091 IB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100959916 IB Annotated Mild COCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000100961922 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4cccnc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101002112 IB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4cccnc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101002115 IB Annotated Mild COC[C@]12CC[C@H]3O[C@H]1N[C@@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC ZINC000101137338 IB Annotated Anodyne COC[C@]12CC[C@H]3O[C@H]1N[C@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC ZINC000101137341 IB Annotated Anodyne COC[C@]12CC[C@H]3O[C@@H]1N[C@@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC ZINC000101137347 IB Annotated Anodyne COC[C@]12CC[C@H]3O[C@@H]1N[C@H]1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC ZINC000101137354 IB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC[C@@H]4CCCN4C)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101209439 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccccn4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101220341 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccccn4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101220348 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCCO4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101222200 IB Annotated Mild CN1C(=O)C(C2(C3C(=O)N(C)C(=O)N(C)C3=O)C(=O)Nc3ccccc32)C(=O)N(C)C1=O ZINC000101273045 IB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCC4OCCCO4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101344057 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101486843 IB Annotated Reactive CCOC(=O)CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000101496271 IB Annotated Mild CCOC(=O)CCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000101496272 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCOCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101497911 IB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCOCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101497914 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1c1ccc(O)cc1 ZINC000101687629 IB Annotated Mild COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H](C#N)[C@H]3C[C@H]4[C@@H]5OCCN5[C@@H]2[C@@H]1[C@@H]4N3C ZINC000101702868 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000102190637 IB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000102190642 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccncc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000102199478 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccncc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000102199484 IB Annotated Mild CCOC(=O)[C@H](CC)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000102272800 IB Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCC)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102372908 IB Annotated Reactive CC(=O)O[C@H]1C2=C(C(=O)[C@H]3O[C@@H]31)[C@H]1[C@H](C)O[C@H]2[C@@]23C(=O)[C@H]4O[C@@H]4[C@@H](O)C2=CO[C@H](C)[C@@H]13 ZINC000102483576 IB Annotated Mild CC(=O)O[C@H]1C2=C(C(=O)[C@H]3O[C@@H]31)[C@@H]1[C@H](C)O[C@H]2[C@@]23C(=O)[C@H]4O[C@@H]4[C@@H](O)C2=CO[C@H](C)[C@@H]13 ZINC000102483583 IB Annotated Mild CC(=O)O[C@H]1C2=CO[C@H](C)[C@H]3[C@H]4C5=C([C@H](O)[C@H]6O[C@@H]6C5=O)[C@@H](O[C@H]4C)[C@@]23C(=O)[C@H]2O[C@@H]21 ZINC000102612915 IB Annotated Mild CC(=O)O[C@H]1C2=CO[C@H](C)[C@H]3[C@@H]4C5=C([C@H](O)[C@H]6O[C@@H]6C5=O)[C@@H](O[C@H]4C)[C@@]23C(=O)[C@H]2O[C@@H]21 ZINC000102612919 IB Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCC)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102832009 IB Annotated Reactive Cc1nn(CN[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c(=O)n1CCCn1ccnc1 ZINC000103171784 IB Annotated Anodyne Cc1nn(CN[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c(=O)n1CCCn1ccnc1 ZINC000103171789 IB Annotated Anodyne CN(C)CCCNc1c(NCCCNc2c(NCCCN(C)C)c(=O)c2=O)c(=O)c1=O ZINC000103244146 IB Annotated Anodyne CN1CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCC1 ZINC000103244153 IB Annotated Anodyne CCOP(=O)(OCC)[C@H](O)Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279837 IB Annotated Anodyne CCOP(=O)(OCC)[C@@H](O)Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1 ZINC000103279840 IB Annotated Anodyne CO/N=C(\C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(COC(N)=O)CS1)c1ccco1 ZINC000103539830 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NCCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000105428979 IB Annotated Mild C=CCNC(=O)CN(CC(=O)OC)[C@H]1CCCC[C@H]1N(CC(=O)OC)CC(=O)OC ZINC000105527323 IB Annotated Mild C=CCNC(=O)CN(CC(=O)OC)[C@@H]1CCCC[C@H]1N(CC(=O)OC)CC(=O)OC ZINC000105527328 IB Annotated Mild CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1 ZINC000012528734 IB Annotated Anodyne COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C[C@@H]3[C@H]3C(C(=O)NN)=NO[C@@H]32)cc1OC ZINC000012952619 IB Annotated Reactive C/C(=C\C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000013321813 IB Annotated Anodyne in-man C/C(=C\C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000013321815 IB Annotated Anodyne in-man C/C(=C\C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000013321817 IB Annotated Anodyne in-man C/C(=C\C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000013321819 IB Annotated Anodyne in-man COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5ON=C(C(=O)NN)[C@H]45)[C@H]3C2=O)cc1OC ZINC000013395204 IB Annotated Reactive CN1C(=O)C(Nc2nc(Cc3ccc4c(c3)OCO4)cn2C)=N/C1=N\CCS(=O)(=O)O ZINC000013398856 IB Annotated Mild COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(C)=O)C(=O)N1 ZINC000013559793 IB Annotated Anodyne CNC(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1 ZINC000013587232 IB Annotated Anodyne N=C(N)CCNC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2CC[C@@H](NC(=O)[C@@H]3CC[C@@H](NC=O)C3)C2)C1 ZINC000013648955 IB Annotated Anodyne CS(=O)(=O)CCN(CCS(C)(=O)=O)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013761785 IB Annotated Bother Cn1nnnc1S[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]21 ZINC000013781299 IB Annotated Anodyne CN(CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)C(=N)N ZINC000013800576 IB Annotated Anodyne C=C(CC/C=C(\C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H](O)CO ZINC000136975664 IB Annotated Mild CC(=O)O[C@@H]1O[C@@H]([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000137186248 IB Annotated Anodyne CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H](O)[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000137255808 IB Annotated Anodyne COc1ccc2c(c1O)N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14 ZINC000137437570 IB Annotated Anodyne C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000139767163 IB Annotated Anodyne C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000139872074 IB Annotated Anodyne CC(=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 ZINC000014299697 IB Annotated Mild in-vitro COC1=CC(=O)N(C(=O)[C@@H]2CSC([C@H](CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1 ZINC000014417583 IB Annotated Mild COC1=CC(=O)N(C(=O)[C@H]2CSC([C@H](CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1 ZINC000014417585 IB Annotated Mild Cn1c(=O)c2nc(C(=O)NCCCCNC(=O)c3ccc(O)cc3)cnc2n(C)c1=O ZINC000014443681 IB Annotated Anodyne CC(=O)N(O)CCC[C@H]1C(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)N1O ZINC000140259904 IB Annotated Anodyne in-vivo CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12 ZINC000140506436 IB Annotated Anodyne C[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@@]23O[C@]2(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]13 ZINC000140577225 IB Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(N)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142492796 IB Annotated Anodyne CS[C@@]12C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C(=O)[C@]13C[C@H]4C(=O)[C@H](C[C@H](O)[C@H]4N1C2=O)S3 ZINC000143639483 IB Annotated Anodyne CS[C@@]12C[C@@H]3[C@@H](O)CC[C@H](O)[C@H]3N1C(=O)[C@]13C[C@H]4C(=O)[C@H](C[C@H](O)[C@H]4N1C2=O)S3 ZINC000143657779 IB Annotated Anodyne O=C1CC[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5[C@@H](O)CC[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000143658050 IB Annotated Reactive CCOC(=O)CCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000144050668 IB Annotated Mild O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014517398 IB Annotated Mild in-man endogenous O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014517401 IB Annotated Mild in-man endogenous O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014517404 IB Annotated Mild in-man endogenous O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014517407 IB Annotated Mild in-man endogenous CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593606 IB Annotated Mild in-man CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593607 IB Annotated Mild in-man CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593608 IB Annotated Mild in-man CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593609 IB Annotated Mild in-man N=C1N=C(NCCS(=O)(=O)O)/C(=C/[C@@H](O)CNC(=O)c2cc(Br)c[nH]2)N1 ZINC000014720722 IB Annotated Anodyne NC1=NC(=N/CCS(=O)(=O)O)/C(=C/CCNC(=O)c2cc(Br)c[nH]2)N1 ZINC000014720726 IB Annotated Mild COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(O)[C@@H](O)[C@]1(O)C3=O ZINC000014722043 IB Annotated Mild COc1ccc2cc(NC(=O)C3=NO[C@H]4[C@H](O)C=C[C@@H](O)[C@@]4(O)C3)c(=O)oc2c1OC ZINC000014770017 IB Annotated Anodyne CC(=O)N(O)CCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@@H](C)O)C(=O)O ZINC000014827498 IB Annotated Clean C[C@@H](CNC(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C)C(=O)N[C@@H]1CCCN(O)C1=O ZINC000014851914 IB Annotated Clean CO/C(CO)=C1\C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@@H]([C@@H](OC)[C@@]21C)[C@@]3(O)C(C)C ZINC000146828348 IB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000001591405 IB Annotated Anodyne COC(=O)CN1c2nc(C#N)c(C#N)nc2N(CC(=O)OC)c2nc(C#N)c(C#N)nc21 ZINC000001862897 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCN(C)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000001906584 IB Annotated Mild C/C(=C\C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O ZINC000015058100 IB Annotated Anodyne in-man C/C(=C\C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O ZINC000015058101 IB Annotated Anodyne in-man CC(=O)O[C@@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015060528 IB Annotated Anodyne CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015060529 IB Annotated Anodyne C[C@H]1O[C@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015150484 IB Annotated Clean NC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1 ZINC000015936343 IB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000166146565 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCC3OCCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168311959 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCOCCCl)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168324297 IB Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC[C@@H]4CCCN4C)C3=O)N1C[C@H]1N[C@H]12 ZINC000168438552 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCC[C@@H]3CCCN3C)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168438761 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCN3CCCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168484356 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OC3CCN(C)CC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000168557998 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169294454 IB Annotated Reactive CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCOCCCl)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169294455 IB Annotated Reactive CNC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCOC)[C@@H]3C(=O)NCc1ccc(OC)cc1 ZINC000169300641 IB Annotated Anodyne CNC(=O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCOC)[C@@H]3C(=O)NCc1ccc(OC)cc1 ZINC000169300642 IB Annotated Anodyne CNC(=O)[C@H]1[C@@H]2C(=O)N(CCOC)[C@H](C(=O)NCc3ccc(OC)cc3)[C@]23C=C[C@H]1O3 ZINC000169300643 IB Annotated Anodyne CNC(=O)[C@@H]1[C@@H]2C(=O)N(CCOC)[C@H](C(=O)NCc3ccc(OC)cc3)[C@]23C=C[C@H]1O3 ZINC000169300645 IB Annotated Anodyne Cc1nn(CN[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c(=O)n1CCCn1ccnc1 ZINC000169302022 IB Annotated Anodyne Cc1nn(CN[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c(=O)n1CCCn1ccnc1 ZINC000169302024 IB Annotated Anodyne CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@@H]2O ZINC000169302370 IB Annotated Reactive CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O ZINC000169302371 IB Annotated Reactive CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@@]2(O)[C@@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12 ZINC000169302372 IB Annotated Reactive CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@@H]1[C@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O ZINC000169302373 IB Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169305657 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169305658 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCSCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169310421 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169310422 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCSCCO)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169310424 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4c[nH]cn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169311256 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4c[nH]cn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169311257 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)/C(=N/CCc3c[nH]cn3)C(C)=C1O)[C@@H]2COC(N)=O ZINC000169311258 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4COC(C)(C)O4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169311395 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OC[C@@H]3COC(C)(C)O3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311397 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4COC(C)(C)O4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169311400 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OC[C@@H]3COC(C)(C)O3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311402 IB Annotated Mild CC(=O)O[C@H]1[C@H](n2cc(I)c(=O)[nH]c2=O)OC[C@@]12COC(=O)O2 ZINC000169314596 IB Annotated Anodyne O=C(CCC(=O)Nc1nc(=O)[nH]cc1F)NCC(=O)NCC(=O)OCc1ccccc1 ZINC000169321415 IB Annotated Anodyne O=C1C2=C(NCCNCCO)CCC(NCCNCCO)=C2C(=O)c2c(O)ccc(O)c21 ZINC000169323868 IB Annotated Mild CC(=O)O[C@H]1[C@H]2[C@@H]3CC[C@H]([C@@H](O)[C@H]3O)[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169324128 IB Annotated Anodyne CC(C)(C)OC(=O)NCC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@H]12 ZINC000169325577 IB Annotated Anodyne O=C(NCCN(C[C@H](O)c1ccc(O)c(O)c1)C(=O)N1CCOCC1)N1CCOCC1 ZINC000169331083 IB Annotated Clean COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@@H]3[C@H]2N2CCO[C@H]2[C@H]2C[C@@H]([C@@H]1C#N)N(C)[C@H]23 ZINC000169333694 IB Annotated Mild COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H]3[C@H]2N2CCO[C@H]2[C@H]2C[C@@H]([C@@H]1C#N)N(C)[C@H]23 ZINC000169333697 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCN3CCCCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169334435 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169334437 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCN3CCCCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169334438 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169334500 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCN3CCCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169334502 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCN(C)CC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169337771 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OC3CCN(C)CC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169337773 IB Annotated Mild CCCCCC(=O)NCC(=O)N[C@H]1[C@H](C)O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H]1O ZINC000169338183 IB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccncc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169359648 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NCCc3ccncc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169359649 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccncc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169359650 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCCc3ccncc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169359651 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC[C@@H]4CCCN4C)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169368127 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCC[C@@H]3CCCN3C)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169368128 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169368981 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169368982 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169368983 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169368984 IB Annotated Mild COCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000169369026 IB Annotated Mild COCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 ZINC000169369027 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169369102 IB Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OC[C@@H]3CCCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169369103 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCCO4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169369104 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OC[C@@H]3CCCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169369105 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCC4OCCCO4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169373157 IB Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCC3OCCCO3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169373158 IB Annotated Mild COc1ccc2cc(OC(=O)C3=NO[C@H]4[C@H](O)C=C[C@@H](O)[C@@]4(O)C3)c(=O)[nH]c2c1OC ZINC000169565150 IB Annotated Anodyne O=C(C[C@@H](O)c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O ZINC000169636383 IB Annotated Anodyne O=C(C[C@H](O)c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O ZINC000169636384 IB Annotated Anodyne CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000169636546 IB Annotated Anodyne CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C2 ZINC000169636547 IB Annotated Anodyne CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 ZINC000169636548 IB Annotated Anodyne CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C2 ZINC000169636549 IB Annotated Anodyne CC1=C[C@@]2(C[C@H](C)[C@H]3CC=C(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O2)OC1=O ZINC000169652080 IB Annotated Anodyne CC[C@@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(C(C)C)[C@H](O)C(=O)O[C@@H]1C)[C@@H]23 ZINC000169666005 IB Annotated Anodyne CC(=O)O[C@@H]1[C@H](Nc2nc(N)n(C)c(=O)c2N=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000017224178 IB Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](Nc2nc(N)n(C)c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017224181 IB Annotated Anodyne O=C(O)CN(CC(=O)NCCN=C=S)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O ZINC000019362768 IB Annotated Reactive C=CCNC(=O)CN(CC(=O)OC)[C@@H]1CCCC[C@@H]1N(CC(=O)OC)CC(=O)OC ZINC000019366891 IB Annotated Mild O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)NCCN=C=S ZINC000019366892 IB Annotated Reactive O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)NCCN=C=S ZINC000019369644 IB Annotated Reactive CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@H]1[C@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O ZINC000194931964 IB Annotated Reactive COCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000195218546 IB Annotated Mild CCOC(=O)CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000195294354 IB Annotated Mild COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5ON=C(C(=O)NN)[C@H]45)[C@H]3C2=O)cc1OC ZINC000195446487 IB Annotated Reactive O[C@@H](CN(CCCl)CCCl)[C@H](O)[C@H](O)[C@@H](O)CN(CCCl)CCCl ZINC000195460844 IB Annotated Reactive O[C@@H](CN(CCCl)CCCl)[C@H](O)[C@@H](O)[C@@H](O)CN(CCCl)CCCl ZINC000195460849 IB Annotated Reactive O[C@@H](CN(CCCl)CCCl)[C@H](O)[C@@H](O)[C@H](O)CN(CCCl)CCCl ZINC000195460852 IB Annotated Reactive CC1=C2[C@@H]3OC(=O)[C@H](C)[C@]3(O)CC[C@@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000196226345 IB Annotated Anodyne COCCN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000199236977 IB Annotated Anodyne COCCN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000199236993 IB Annotated Anodyne Nc1ccn([C@@H]2O[C@H](C(=O)N3CCCN(Cc4cccs4)CC3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000199400373 IB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000002006579 IB Annotated Mild CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)O)C[C@H]1C)C2=O ZINC000002123889 IB Annotated Mild O=C1N=c2ccc(S(=O)(=O)NCN3CCOCC3)cc2=C1NNc1ccccc1Cl ZINC000200773980 IB Annotated Anodyne O=C1N=c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000200775428 IB Annotated Bother O=C1N=c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000200775465 IB Annotated Bother CC1=C2CC[C@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@](C)(O)[C@H]3[C@@H]2OC1=O ZINC000201765272 IB Annotated Anodyne O=C(OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1ccccc1 ZINC000204907596 IB Annotated Anodyne CC(=O)OC[C@H]1O[C@H](OCc2c(C)oc(=O)c3c(O)cc(O)cc23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000205275620 IB Annotated Anodyne C=CC[C@]1(C[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OCOC2=CC1=O ZINC000205834176 IB Annotated Mild COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(Br)c3=O)[C@@H]2N1C(=O)CN(C)C ZINC000206064386 IB Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CN(C)C ZINC000206064735 IB Annotated Anodyne Cc1nc(/C(=N/OC(C)(C)C(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@H]2C)cs1 ZINC000214135354 IB Annotated Mild in-man CO/N=C(\C(=O)N[C@H](C(=O)O)[C@@H]1N=C(C(=O)O)[C@@H](COC(N)=O)CS1)c1ccco1 ZINC000219058912 IB Annotated Mild in-vitro CNC(=O)c1c(C(N)=O)nn2c1[C@@H](C)COc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000219444823 IB Annotated Mild CNC(=O)c1c(C(N)=O)nn2c1[C@H](C)COc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000219486083 IB Annotated Mild CNC(=O)c1c(C(N)=O)nn2c1[C@@H](F)COc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000219510348 IB Annotated Mild CNC(=O)c1c(C(N)=O)nn2c1[C@H](F)COc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000219510428 IB Annotated Mild C=CCNC(=O)CN(CC(=O)OC)[C@H]1CCCC[C@@H]1N(CC(=O)OC)CC(=O)OC ZINC000022034074 IB Annotated Mild O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)NCCN=C=S ZINC000022034078 IB Annotated Reactive O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230067220 IB Annotated Mild in-man O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230067224 IB Annotated Mild in-man C/C1=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)=C\CC1 ZINC000230083927 IB Annotated Anodyne in-man C/C1=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)=C/CC1 ZINC000230083935 IB Annotated Anodyne in-man C/C(=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O ZINC000230091296 IB Annotated Anodyne in-man C/C(=C\C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O ZINC000230091299 IB Annotated Anodyne in-man C[C@@](O)(CS(C)(=O)=O)[C@H]1OC(=O)C=C2[C@@]3(C)[C@H]4O[C@H]4C[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@@]231 ZINC000238731464 IB Annotated Anodyne O=c1oc2c(O)c(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000238731971 IB Annotated Clean COc1cc(C)c2c(=O)cc([C@H](O)[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238732902 IB Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@@](C)(O2)[C@H]1O ZINC000238733295 IB Annotated Reactive C/C(=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000238733646 IB Annotated Anodyne O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238734449 IB Annotated Mild CC(=O)OC[C@]1(O)[C@@H](O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000238734564 IB Annotated Anodyne CC(=O)C[C@@H](C)O[C@@H]1O[C@@H](COC(=O)/C=C/c2cccc(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000238734812 IB Annotated Clean CC(=O)O[C@@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@H](O)[C@H]1O ZINC000238735166 IB Annotated Anodyne O=c1oc2c(O)c(O[C@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)cc3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000238735999 IB Annotated Clean CC(=O)O[C@@]1(C)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)O)C[C@@H]1C)[C@]23O ZINC000238736833 IB Annotated Bother O=c1c2cc(O)c(O)cc2oc2cc(O)c(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000238740871 IB Annotated Clean COc1ccc2c(c1O)N1C(=O)C[C@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14 ZINC000238740958 IB Annotated Anodyne CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@H](O)C(=O)[C@@H]2O)[C@H]2CC=C(CO)[C@@H]12 ZINC000238743123 IB Annotated Anodyne CC(C)CC(=O)O[C@@H]1CC=C(OO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC(=O)[C@H](C)[C@H]21 ZINC000238744429 IB Annotated Reactive C=C(CCO[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O)C[C@@H](O)/C=C(\C)C=O ZINC000238746264 IB Annotated Reactive Cc1cc(O)c2c(c1O)C(=O)c1cc(O[C@]3(C)O[C@@H](O)[C@H](O)[C@H](O)[C@H]3O)cc(O)c1C2=O ZINC000238746928 IB Annotated Clean CC(=O)O[C@@]1(C)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)[C@]23O ZINC000238747290 IB Annotated Bother CCC(=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238747539 IB Annotated Mild C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC[C@@H](O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238750451 IB Annotated Mild CC(=O)O[C@@H]1O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@H](O)[C@H]1O ZINC000238752414 IB Annotated Anodyne CO/C(CO)=C1\C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@@H]([C@@H](OC)[C@]12C)[C@@]3(O)C(C)C ZINC000238752636 IB Annotated Anodyne C/C(=C/Cc1c(O)cc2c(=O)c(C)coc2c1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238752755 IB Annotated Anodyne CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@H](O)C(=O)[C@@H]2O)[C@H]2CC[C@H](CO)[C@@H]12 ZINC000238752860 IB Annotated Anodyne CC(=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 ZINC000238753316 IB Annotated Anodyne CCC(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000238754055 IB Annotated Mild CC(=O)O[C@H]1O[C@H]([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238754411 IB Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C(\CO)CC[C@@H]12 ZINC000238755280 IB Annotated Mild CC(=O)CC(=O)OC[C@H]1O[C@@H](O[C@H]2OC=C(C(=O)O)[C@@H]3CC[C@H](C)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238755692 IB Annotated Anodyne CSCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238755736 IB Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC[C@@](CO)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 ZINC000238756143 IB Annotated Mild CC1=C2[C@@H]3OC(=O)[C@H](C)[C@]3(O)CC[C@@]2(C)CC[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238758192 IB Annotated Anodyne CCC(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238759867 IB Annotated Mild COc1cc2c(cc1OC)[C@@]13CCNC[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@@]5(O)CC3=O ZINC000238761449 IB Annotated Anodyne CCCC(=O)CCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238764710 IB Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238765669 IB Annotated Anodyne O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)c(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc21 ZINC000238767605 IB Annotated Clean CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SCC)[C@H](O)[C@@H](O)[C@H]2O)N(CC)C1 ZINC000238769028 IB Annotated Anodyne COC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC)[C@H](OC)[C@@H](O)[C@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC ZINC000238769102 IB Annotated Anodyne CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H]2CC[C@H](CO)[C@@H]12 ZINC000238769669 IB Annotated Anodyne CC[C@@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CC(=O)N3CC[C@@H](OC1=O)[C@@]23O ZINC000238770047 IB Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@@](C)(O2)[C@H]1O ZINC000238770284 IB Annotated Reactive CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000238771515 IB Annotated Mild C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(O)[C@@H]2C1 ZINC000238771956 IB Annotated Mild O=C(C[C@H](O)c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1O ZINC000238775084 IB Annotated Anodyne CO[C@H]1[C@H]2CC[C@H](NC(=O)CO)[C@H]3[CH]C(=O)[C@H](OC)[CH][CH][C@@H]3[C@H]2[C@H](OC)[C@@H]2OCO[C@H]12 ZINC000238775313 IB Annotated Anodyne CO[C@H]1[CH][CH][C@@H]2[C@H]([CH]C1=O)[C@@H](NC(=O)CO)[C@H](O)C[C@H]1[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@H]12 ZINC000238775327 IB Annotated Anodyne O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238776069 IB Annotated Mild CO/C(CO)=C1/C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@@H]3C(=O)O[C@H]([C@@H](OC)[C@@]21C)[C@@]3(O)C(C)C ZINC000238776108 IB Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]23C(=O)O[C@@](C)(CC[C@@H]2O)[C@@H]3C1 ZINC000238776276 IB Annotated Anodyne O=S(=O)(O)/N=C(/Cc1c[nH]c2ccccc12)SC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238777980 IB Annotated Mild O=S(=O)(O)/N=C(\Cc1c[nH]c2ccccc12)SC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238778260 IB Annotated Mild COc1cc(O[C@H]2C[C@@H](O)C[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@@H]3O)O2)cc(OC)c1OC ZINC000238781858 IB Annotated Anodyne C[S@](=O)CCCCCC/C(=N\S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238782850 IB Annotated Mild C[S@](=O)CCCCCC/C(=N/S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238782853 IB Annotated Mild CO/C(CO)=C1/C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@@H]([C@@H](OC)[C@@]21C)[C@@]3(O)C(C)C ZINC000238783262 IB Annotated Anodyne CC(=O)OC[C@]1(O)[C@@H](O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000238784015 IB Annotated Anodyne CC(/C=C\[C@@]1(O)[C@@H](C)C[C@@H](O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238785018 IB Annotated Anodyne CC(/C=C/[C@@]1(O)[C@](C)(CO)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C(=O)O ZINC000238787444 IB Annotated Anodyne O=C(NCCN1CCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002965083 IB Annotated Anodyne CN[C@H](C(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000253632981 IB Annotated Anodyne CN[C@H](C(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000253632983 IB Annotated Anodyne CN[C@H](C(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000253632984 IB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4c[nH]cn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253633906 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4c[nH]cn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253633909 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4c[nH]cn4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000253633911 IB Annotated Mild C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@H](O)[C@H](O)[C@@H]1O ZINC000253634700 IB Annotated Anodyne C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@H](O)[C@H](O)[C@H]1O ZINC000253634702 IB Annotated Anodyne C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@H](O)[C@@H](O)[C@H]1O ZINC000253634704 IB Annotated Anodyne C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253634706 IB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4COC(C)(C)O4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253634741 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4COC(C)(C)O4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253634742 IB Annotated Mild CC(=O)O[C@H]1[C@H]2[C@H]3CC[C@H]([C@@H](O)[C@H]3O)[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253634788 IB Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@H]3CC[C@H]([C@@H](O)[C@H]3O)[C@H]2[C@H]1OC(C)=O ZINC000253634789 IB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCO)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253636331 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000253636333 IB Annotated Mild CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O ZINC000253636823 IB Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253637147 IB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253637150 IB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000253637151 IB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000253637154 IB Annotated Anodyne 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C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C)C(=O)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255287371 IB Annotated Anodyne C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@H]3CCO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C)C[C@@H]21 ZINC000257396751 IB Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2C[C@@H](C)[C@H]3CCO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C)C[C@H]12 ZINC000257396752 IB Annotated Anodyne C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OCC[C@H]12 ZINC000257396753 IB Annotated Anodyne C[C@@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OCC[C@H]12 ZINC000257396754 IB Annotated Anodyne O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257407287 IB Annotated Mild O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257407288 IB Annotated Mild 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CC(=O)O[C@@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@H](O)[C@H](O)[C@H]1O ZINC000257605717 IB Annotated Anodyne CC(=O)O[C@@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257605718 IB Annotated Anodyne CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257746697 IB Annotated Mild CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257746698 IB Annotated Mild CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257746699 IB Annotated Mild CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257746700 IB Annotated Mild C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC(=O)[C@H](C)[C@H]21 ZINC000257784406 IB Annotated Anodyne C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC(=O)[C@H](C)[C@H]21 ZINC000257784409 IB Annotated Anodyne 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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)cc1C#N ZINC000026739610 IB Annotated Mild C=CCOc1c(F)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)c(F)c1O ZINC000026749064 IB Annotated Mild COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@@H]2O[C@@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987454 IB Annotated Anodyne COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@H]2O[C@@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987460 IB Annotated Anodyne COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@@H]2O[C@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987472 IB Annotated Anodyne COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@H]2O[C@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987479 IB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC/C(=N/O)C4)C3)[C@H](C)[C@H]12 ZINC000027517959 IB Annotated Mild C#C[C@H](CC(=O)OCC)NC(=O)Cn1c(=O)[nH]c2ccc(N3CCNCC3)cc2c1=O ZINC000027523283 IB Annotated Mild CN(C)CCNC(=O)c1nc(NC(=O)CCCNC(=O)c2nc(NC=O)cn2C)cn1C ZINC000027883048 IB Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)c1cc(=O)[nH]c(O)n1 ZINC000028002317 IB Annotated Anodyne CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](Cn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028096656 IB Annotated Anodyne Cn1c(NCCCN2CCN(c3ccc4c(c3)OC[C@H](CO)O4)CC2)cc(=O)n(C)c1=O ZINC000028332581 IB Annotated Clean Cn1c(NCCCN2CCN(c3ccc4c(c3)OC[C@@H](CO)O4)CC2)cc(=O)n(C)c1=O ZINC000028332585 IB Annotated Clean CCO[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000028465290 IB Annotated Anodyne COc1cc([N+](=O)[O-])cc(C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c1OC ZINC000028477275 IB Annotated Bother COc1cc([C@H]2[C@@]3(O)[C@@H](O)[C@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000028540670 IB Annotated Anodyne in-vitro [N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)CN2CC[C@@H](NC(=O)[C@@H]3CCCN3)C2=O)cc1 ZINC000028567715 IB Annotated Mild C[C@H]1C(c2cn3cnc(C(=O)[C@@H]4C[C@@H](O)CN4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028640344 IB Annotated Anodyne CC(=O)O[C@H]1O[C@H]([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000028652368 IB Annotated Anodyne in-vitro biogenic CO/N=C(\CNC(C)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000028709425 IB Annotated Mild CO/N=C(\CNC(N)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000028709432 IB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCOS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712652 IB Annotated Anodyne C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCOS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712653 IB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCOS4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712654 IB Annotated Anodyne C[C@H]1C(S[C@@H]2CN[C@H](CN3CCOS3(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000028712655 IB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760714 IB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760716 IB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760718 IB Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760720 IB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761373 IB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761375 IB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761377 IB Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)NCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761379 IB Annotated Anodyne O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCO)c21 ZINC000028761620 IB Annotated Clean CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(C)=O ZINC000028816970 IB Annotated Reactive COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](Cn3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1 ZINC000028973391 IB Annotated Anodyne COc1cc(C)c(C(=O)O[C@H]2[C@H](Cn3ccc(=O)[nH]c3=O)O[C@H](CO)[C@H]2O)c(OC)c1 ZINC000028973397 IB Annotated Anodyne COc1ccc2cc(N(C)C(=O)C3=NO[C@H]4[C@H](O)C=C[C@@H](O)[C@@]4(O)C3)c(=O)oc2c1OC ZINC000029048285 IB Annotated Anodyne CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC(F)F)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000029048417 IB Annotated Reactive O=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1 ZINC000029053142 IB Annotated Anodyne Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O ZINC000029124339 IB Annotated Bother Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128370 IB Annotated Mild Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128371 IB Annotated Mild O=NN(CCCl)C(=O)NCC[C@H](n1cc(F)c(=O)[nH]c1=O)n1c(=O)[nH]cc(F)c1=O ZINC000029210112 IB Annotated Reactive O=NN(CCCl)C(=O)NCC[C@@H](n1cc(F)c(=O)[nH]c1=O)n1c(=O)[nH]cc(F)c1=O ZINC000029210117 IB Annotated Reactive CCOCOc1ccc(/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 ZINC000029322057 IB Annotated Anodyne C=CCN(C(C)=O)c1ccc(/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 ZINC000029336127 IB Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(=O)O)C3)[C@H](C)[C@H]12 ZINC000029394185 IB Annotated Anodyne COC(=O)CCNC(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000029395124 IB Annotated Anodyne C=CCOc1cc2c(cc1O)C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]1O)CCC2 ZINC000029464264 IB Annotated Mild NS(=O)(=O)c1cc(C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)ccc1Cl ZINC000029483586 IB Annotated Anodyne C[C@@H]1O[C@@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029563154 IB Annotated Anodyne C[C@H]1O[C@@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029563158 IB Annotated Anodyne C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029563161 IB Annotated Anodyne C[C@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)c2ccc(C(=O)O)[nH]2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029563165 IB Annotated Anodyne CN[C@H](C(=O)NCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000029563919 IB Annotated Anodyne CN[C@H](C(=O)NCCCCCCO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000029563923 IB Annotated Anodyne CN[C@H](C(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000029563927 IB Annotated Anodyne CN[C@H](C(=O)NCCCCCCO[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000029563930 IB Annotated Anodyne O=C(CNCCO)Nc1ccc(NC(=O)CNCCO)c2c1C(=O)c1ccccc1C2=O ZINC000029569004 IB Annotated Clean CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299805736 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299805737 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299805766 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299805767 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCN(C)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299805830 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCN(C)CC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299805831 IB Annotated Mild COCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000299809027 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299809380 IB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@H]1N[C@H]12 ZINC000299809382 IB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC[C@@H]4CCCN4C)C3=O)N1C[C@H]1N[C@H]12 ZINC000299809668 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC[C@@H]4CCCN4C)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299809669 IB Annotated Mild CCOC(=O)CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 ZINC000299809900 IB Annotated Mild Cn1c(O)c(C(c2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000299823852 IB Annotated Anodyne COc1ccc(C(c2c(O)n(C)c(=O)n(C)c2=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1 ZINC000299831564 IB Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H]1SC[C@H](C(=O)N(C)C)N1C(C)=O ZINC000299849739 IB Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@@H]1SC[C@@H](C(=O)N(C)C)N1C(C)=O ZINC000299849740 IB Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@@H]1SC[C@H](C(=O)N(C)C)N1C(C)=O ZINC000299849742 IB Annotated Anodyne CCCCCCCCOC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299851590 IB Annotated Mild O=C(O)[C@H]1O[C@H](ON2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299853230 IB Annotated Anodyne O=C(O)[C@H]1O[C@@H](ON2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299853231 IB Annotated Anodyne Cc1cc2c(c(C)c1CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@](C)(CO)C2 ZINC000299854170 IB Annotated Anodyne C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)[C@H]3C[C@H]12 ZINC000299881681 IB Annotated Anodyne O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000030160081 IB Annotated Mild in-vitro CSCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000030160095 IB Annotated Mild in-vitro NNC(=O)N1C(=O)c2cc(S(=O)(=O)O)cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O ZINC000031351553 IB Annotated Reactive in-vitro O=C(C[C@@H](O)c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000031425095 IB Annotated Anodyne O=C(C[C@H](O)c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000031425096 IB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](Nc2nc(N)n(C)c(=O)c2N=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000031853510 IB Annotated Anodyne CC(=O)O[C@H]1CO[C@H](Nc2nc(N)n(C)c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031853514 IB Annotated Anodyne Cn1c(=O)c2c(ncn2CCCCOc2ccc3c(c2)[n+](=O)nc(N)n3O)n(C)c1=O ZINC000031861630 IB Annotated Anodyne CC(=O)O[C@@H]1[C@H](Nn2c(=O)[nH]c3ccccc3c2=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000031894976 IB Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](Nn2c(=O)[nH]c3ccccc3c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031894980 IB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](Nn2c(=O)[nH]c3ccccc3c2=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000031894985 IB Annotated Anodyne CC(=O)O[C@H]1CO[C@H](Nn2c(=O)[nH]c3ccccc3c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031894989 IB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@@H]1OC(C)=O)OCO4 ZINC000031998176 IB Annotated Anodyne O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000032209659 IB Annotated Mild in-vitro O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000032209662 IB Annotated Mild in-vitro CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@@H](C)O)C[C@H]1C)C2=O ZINC000033955134 IB Annotated Anodyne CO/C(CO)=C1\C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@@H]3C(=O)O[C@H]([C@@H](OC)[C@@]21C)[C@@]3(O)C(C)C ZINC000034207941 IB Annotated Anodyne in-vitro biogenic C=C(CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O)C[C@@H](O)/C=C(\C)C=O ZINC000034370163 IB Annotated Reactive CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]23C(=O)O[C@@](C)(CC[C@H]2O)[C@@H]3C1 ZINC000034479462 IB Annotated Anodyne in-vitro biogenic CNC(=O)c1ncn(-c2cc3c(=O)n(NS(C)(=O)=O)c(O)nc3cc2C(F)(F)F)n1 ZINC000034636939 IB Annotated Anodyne CCc1c(C(=O)N/N=C/c2ccc(OCC(N)=O)c(OC)c2)nnn1-c1nonc1N ZINC000003637730 IB Annotated Reactive C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4C)C3)[C@H](C)[C@H]12 ZINC000003975809 IB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/CNS(C)(=O)=O)C3)[C@H](C)[C@H]12 ZINC000003981940 IB Annotated Anodyne COCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)[C@@]3(O)CC[C@@](C)(O)[C@H](O)[C@]23OC1=O ZINC000035070527 IB Annotated Anodyne C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)C[C@H](O)C[C@@](C)(O)[C@H]2C1 ZINC000036378761 IB Annotated Mild C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)C[C@H](O)C[C@@](C)(O)[C@@H]2C1 ZINC000036378762 IB Annotated Mild O=C(O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@H]21)c1ccccc1 ZINC000036402567 IB Annotated Anodyne COCCOCC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377803823 IB Annotated Bother CN(C)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377811658 IB Annotated Bother CN(C)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377811659 IB Annotated Bother CN(C)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377829957 IB Annotated Bother CN(C)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377829958 IB Annotated Bother CN(CCO)[N+](=O)NOc1cc(N2CCN(CC(=O)O)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377845786 IB Annotated Bother O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000038138547 IB Annotated Mild in-man O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000038138548 IB Annotated Mild in-man CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@@H]1C[C@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O ZINC000038140664 IB Annotated Reactive CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12 ZINC000038140665 IB Annotated Reactive CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@@H]1C[C@@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O ZINC000038140666 IB Annotated Reactive CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12 ZINC000038140667 IB Annotated Reactive COC1=C(Cc2ccccc2)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(O)[C@@H]3[C@H](CN21)N3C ZINC000038150121 IB Annotated Mild O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000038810748 IB Annotated Mild O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000038821842 IB Annotated Mild in-man O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000038821844 IB Annotated Mild in-man O=C(c1ccc(O)c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O)[C@H](O)Cc1ccc(O)c(O)c1 ZINC000039107809 IB Annotated Clean CC(C)NS(=O)(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1 ZINC000039931919 IB Annotated Anodyne O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004096928 IB Annotated Mild in-vitro C[C@@]12C[C@@H]3O[C@@H]3[C@]3(C)C(=O)O[C@H]([C@H]4O[C@@]45C1=CC(=O)O[C@@H]5[C@@](C)(O)CS(C)(=O)=O)[C@H]23 ZINC000004097899 IB Annotated Anodyne in-vitro biogenic CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](O)[C@@H]12)C3(C)C ZINC000004102267 IB Annotated Anodyne in-vitro O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NC[C@@H]1CCCO1 ZINC000004144821 IB Annotated Anodyne O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NC[C@H]1CCCO1 ZINC000004144826 IB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@H](O)[C@H]1O ZINC000040395475 IB Annotated Clean CN[C@H](C(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)c1ccc(C(=O)O)[nH]1 ZINC000040440009 IB Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@H]([C@@H]3CC[C@H]2[C@H](O)[C@@H]3O)[C@H]1OC(C)=O ZINC000040449310 IB Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@H]([C@@H]3CC[C@H]2[C@H](O)[C@@H]3O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000040449312 IB Annotated Anodyne Cc1cc(C)cc(Nc2nc(N3C[C@@H](N)C[C@@H](N)C3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)c1 ZINC000040575583 IB Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc4c(c3)CCC4)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000040576631 IB Annotated Anodyne CC[C@H]1O[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040848829 IB Annotated Mild CC[C@@H]1O[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040848832 IB Annotated Mild CC[C@H]1O[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040848834 IB Annotated Mild CC[C@@H]1O[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040848836 IB Annotated Mild COc1cc(O[C@H]2C[C@@H](O)C[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)O2)cc(OC)c1OC ZINC000040861066 IB Annotated Anodyne O=C1N2[C@@H]3[C@@H](O)CC[C@H](O)[C@H]3C[C@]23SS[C@]12C[C@@H]1[C@@H](O)CC[C@H](O)[C@H]1N2C3=O ZINC000040867115 IB Annotated Reactive in-vitro CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)([C@H](O)c1ccccc1)[C@@H]2O ZINC000040899430 IB Annotated Mild CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)([C@@H](O)c1ccccc1)[C@@H]2O ZINC000040899433 IB Annotated Mild CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)/C=C/C(C)=O)=C(C)C2=O)[C@H]1O ZINC000040899912 IB Annotated Mild O=C1C=CC(O)(CCO[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 ZINC000040917557 IB Annotated Mild Cc1ccc(S(=O)(=O)Nc2nc(C)c(C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2)cc1 ZINC000040977017 IB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2C[C@H](O)C(C)(C)[C@]21O)[C@H]3O ZINC000042835172 IB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@H]3O ZINC000042877024 IB Annotated Anodyne in-vitro biogenic CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000042964275 IB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043006920 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCC4OCCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043006922 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CCN(C)CC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043006932 IB Annotated Mild Cc1ccc(S(=O)(=O)N(CCOCP(=O)(O)O)Cn2ccc(N)nc2=O)cc1 ZINC000043073547 IB Annotated Anodyne CCOC(=O)[C@H](CC)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043077174 IB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nnc(C)s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043422795 IB Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nnc(C)s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043422796 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCCC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043422820 IB 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)cn1 ZINC000043427046 IB 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)cn1 ZINC000043427048 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4CCCCO4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043693149 IB Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H]1SC[C@@H](C(=O)N(C)C)N1C(C)=O ZINC000043707323 IB Annotated Anodyne COC1=C(Br)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3[C@H](CN21)N3C ZINC000043845747 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC[C@@H]4CCCN4C)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000044281724 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCO)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000044323409 IB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC[C@@H]4COC(C)(C)O4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000044324242 IB Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004781331 IB Annotated Anodyne COc1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2c(=O)oc3c(O)c(O)cc4c(=O)oc1c2c34 ZINC000045284355 IB Annotated Clean O=C1c2c(O)ccc(NCCNCCO)c2C(=O)c2c(NCCNCCO)ccc(O)c21 ZINC000045284841 IB Annotated Clean NCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000045287501 IB Annotated Clean CNc1[nH]c(=N)nc2c1ncn2CCCn1cc(Cn2cnc3c(NC)[nH]c(=N)nc32)nn1 ZINC000473113674 IB Annotated Anodyne N=c1nc(O)c2ncn(CCCCn3cc(Cn4cnc5c(O)nc(=N)[nH]c54)nn3)c2[nH]1 ZINC000473117283 IB Annotated Anodyne NCCCCN(CCCN)C(=O)CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000473136111 IB Annotated Bother CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCc4cnc[nH]4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000473235176 IB Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCc4cnc[nH]4)C3=O)N1C[C@H]1N[C@H]12 ZINC000473235182 IB Annotated Mild N#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)nc1 ZINC000049018228 IB Annotated Mild CC(C)OCCCNC(=O)CN1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1 ZINC000049033815 IB Annotated Mild COc1ccc([C@@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3O)=C2C#N)cc1 ZINC000049046527 IB Annotated Reactive COc1ccc([C@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3O)=C2C#N)cc1 ZINC000049046531 IB Annotated Reactive COc1ccc(-c2c(C#N)c(N)nc(S[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3O)c2C#N)cc1 ZINC000049068048 IB Annotated Mild COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCNC(=O)C(C)(C)[C@H](O)c1ccccc1 ZINC000049116198 IB Annotated Mild COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCNC(=O)C(C)(C)[C@@H](O)c1ccccc1 ZINC000049116202 IB Annotated Mild 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)CNCCN ZINC000049762833 IB 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)CNCCO ZINC000049767326 IB Annotated Anodyne COc1ccc([C@@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)=C2C#N)cc1 ZINC000049793829 IB Annotated Reactive COc1ccc([C@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)=C2C#N)cc1 ZINC000049793830 IB Annotated Reactive C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000049802279 IB Annotated Reactive C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000049802280 IB Annotated Reactive C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000049802281 IB Annotated Reactive C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000049802282 IB Annotated Reactive C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@](C)(O2)[C@H]1O ZINC000523041596 IB Annotated Reactive C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@](C)(O2)[C@H]1O ZINC000523041607 IB Annotated Reactive C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000523041639 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000523041641 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000523041644 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000523041646 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000523042039 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000523042040 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000523042042 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000523042044 IB Annotated Mild biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000523042110 IB Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000523042114 IB Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000523042115 IB Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000523042116 IB Annotated Mild CN(C)c1ccc(Nc2nc(N3C[C@@H](N)C[C@@H](N)C3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)cc1 ZINC000052971487 IB Annotated Anodyne C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000053229177 IB Annotated Anodyne C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000053244194 IB Annotated Anodyne Cc1cc2nc3c(O)nc(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H]3CO[P@](=O)(O)O3)c2cc1C ZINC000535379321 IB Annotated Bother CCOC(=O)[C@@H](SCCO)[C@H](C(=O)OCC)n1cnc2c(=O)[nH]c(NC(C)=O)nc21 ZINC000005541434 IB Annotated Anodyne CCOC(=O)[C@@H](SCCO)[C@@H](C(=O)OCC)n1cnc2c(=O)[nH]c(NC(C)=O)nc21 ZINC000005541437 IB Annotated Anodyne CCOC(=O)[C@@H]([C@@H](SCCO)C(=O)OCC)n1cnc2c(=O)[nH]c(NC(C)=O)nc21 ZINC000005541439 IB Annotated Anodyne CCOC(=O)[C@H](SCCO)[C@@H](C(=O)OCC)n1cnc2c(=O)[nH]c(NC(C)=O)nc21 ZINC000005541440 IB Annotated Anodyne CC(=O)O[C@@H]1CO[C@H](Nn2c(=O)[nH]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005543359 IB Annotated Anodyne COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005763054 IB Annotated Bother CC(=O)O[C@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005822301 IB Annotated Anodyne CC(=O)O[C@@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005822302 IB Annotated Anodyne CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874476 IB Annotated Mild in-vitro CSCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874477 IB Annotated Mild in-vitro CCOC(=O)CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000058507493 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058522886 IB Annotated Mild CCCCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000058547936 IB Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCCO)C3=O)N1C[C@H]1N[C@H]12 ZINC000058563473 IB Annotated Mild CN1CCc2c(S(=O)(=O)N(C)C)cc3c(c2C1)NC(=O)/C3=N\O[C@@H](CCO)C(=O)O ZINC000058563722 IB Annotated Mild COCCOCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000058569307 IB Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@H]1N[C@H]12 ZINC000058583408 IB Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCC4OCCCO4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058640404 IB Annotated Mild C[C@](COC(N)=O)([C@@H](Nc1c(C=O)cc2cc(C(N)=O)ccn12)C(=O)O)[S@@](=O)O ZINC000058650896 IB Annotated Anodyne C=C1CS[C@H]([C@H](NC(=O)C[C@H]2CCCS2)C(=O)OC[C@H](N)C(=O)O)N=C1C(=O)O ZINC000058660924 IB Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 ZINC000586940003 IB Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1 ZINC000586940402 IB Annotated Reactive N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 ZINC000586940560 IB Annotated Mild CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(O)nc(N)nc4[nH]3)CC2)CC1 ZINC000586956105 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 ZINC000587217847 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 ZINC000587217851 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 ZINC000587217853 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 ZINC000587217856 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218656 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218658 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218661 IB Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218663 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c12 ZINC000587223572 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 ZINC000587223573 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 ZINC000587223575 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c12 ZINC000587223576 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12 ZINC000587224015 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 ZINC000587224017 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 ZINC000587224019 IB Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12 ZINC000587224020 IB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C)c(Cl)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235423 IB Annotated Anodyne Cc1cncc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587273496 IB Annotated Bother Cc1nccc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12 ZINC000587273508 IB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(CO)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273512 IB Annotated Bother Cc1cnc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000587273526 IB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(N)c(N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274295 IB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274340 IB Annotated Bother Cc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1 ZINC000587274743 IB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(N)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274751 IB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274904 IB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275079 IB Annotated Bother Cc1ccnc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12 ZINC000587275125 IB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccnc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275178 IB Annotated Bother COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587350747 IB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587350762 IB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@H](O)CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587350773 IB Annotated Anodyne COC(=O)[C@]1([C@H](O)[C@H](O)[C@@H](O)CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587350778 IB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587359823 IB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 ZINC000587359828 IB Annotated Anodyne O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587359830 IB Annotated Anodyne O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 ZINC000587359831 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)CC2=O ZINC000587473428 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)CC2=O ZINC000587473429 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CN1CCOCC1)([C@@H](O)[C@H](O)[C@H](O)CO)CC2=O ZINC000587473734 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CN1CCOCC1)([C@@H](O)[C@H](O)[C@H](O)CO)CC2=O ZINC000587473735 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)CC2=O ZINC000587489395 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)CC2=O ZINC000587489420 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)CC2=O ZINC000587489421 IB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)CC2=O ZINC000587489422 IB Annotated Anodyne O=C1C[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 ZINC000587531725 IB Annotated Anodyne O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 ZINC000587531730 IB Annotated Anodyne O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 ZINC000587531731 IB Annotated Anodyne O=C1C[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 ZINC000587531732 IB Annotated Anodyne NC(=O)C[C@@H](NS(=O)(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1)C(=O)O ZINC000587562885 IB Annotated Anodyne NC(=O)C[C@H](NS(=O)(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1)C(=O)O ZINC000587562886 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587577217 IB Annotated Anodyne CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587577222 IB Annotated Anodyne CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577223 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587577225 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587577226 IB Annotated Anodyne CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587577227 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587577228 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587577229 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587747288 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587747294 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587747296 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587747298 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587747300 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587747302 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587747304 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587747305 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587751246 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587751248 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587751250 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587751252 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587751258 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587751259 IB Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000587751260 IB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000587751262 IB Annotated Anodyne N=c1[nH]cc2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)c(O)c4)[C@H](O)C3)nc-2[nH]1 ZINC000587949158 IB Annotated Clean N=c1[nH]cc2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)C3)nc-2[nH]1 ZINC000587949162 IB Annotated Clean C[C@H](Cn1nccn1)n1nnc2cc3c(=O)n([C@H](C)Cn4nccn4)nnc3cc2c1=O ZINC000059186014 IB Annotated Bother C[C@H](Cn1ccnn1)n1nnc2cc3c(=O)n([C@H](C)Cn4ccnn4)nnc3cc2c1=O ZINC000059191111 IB Annotated Bother O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 ZINC000059223352 IB Annotated Anodyne CC(=O)O[C@H]1CC[C@@H](OC(C)=O)[C@H]2[C@H](O)[C@H](O)[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000006010153 IB Annotated Anodyne OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccco3)C[C@@H](CO)O2)CC1 ZINC000061896255 IB Annotated Anodyne OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1 ZINC000061926247 IB Annotated Anodyne Cc1cc(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c(C)n1-c1cccnc1 ZINC000061931289 IB Annotated Anodyne COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c(Cl)c1O ZINC000061931292 IB Annotated Anodyne NC(=O)c1ncn([C@@H]2O[C@H](CNS(=O)(=O)c3cc4ccccc4s3)[C@@H](O)[C@H]2O)n1 ZINC000061935895 IB Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947144 IB Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947146 IB Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COC ZINC000061947152 IB Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947257 IB 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(F)cc1 ZINC000061947266 IB Annotated Anodyne CN(CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000618007194 IB Annotated Reactive CN(CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000618007196 IB Annotated Reactive CCOc1ccc(S(=O)(=O)NC(=O)CC[C@@H]2N[C@H]3C(=O)NC(=O)N(C)[C@H]3N2)cc1 ZINC000618014291 IB Annotated Anodyne CCOc1ccc(S(=O)(=O)NC(=O)CC[C@@H]2N[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N2)cc1 ZINC000618014305 IB Annotated Anodyne CCOc1ccc(S(=O)(=O)NC(=O)CC[C@@H]2N[C@@H]3C(=O)NC(=O)N(C)[C@H]3N2)cc1 ZINC000618014306 IB Annotated Anodyne CCOc1ccc(S(=O)(=O)NC(=O)CC[C@H]2N[C@@H]3[C@@H](N2)C(=O)NC(=O)N3C)cc1 ZINC000618014307 IB Annotated Anodyne C[C@H]1[C@H]2C(=O)N[C@@H](c3cccc(S(=O)(=O)NCC(=O)O)c3)N[C@H]2S[C@H]1C(=O)O ZINC000618015434 IB Annotated Anodyne C[C@@H]1[C@H](C(=O)O)S[C@@H]2N[C@H](c3cccc(S(=O)(=O)NCC(=O)O)c3)NC(=O)[C@H]21 ZINC000618015435 IB Annotated Anodyne C[C@H]1[C@H]2C(=O)N[C@H](c3cccc(S(=O)(=O)NCC(=O)O)c3)N[C@H]2S[C@H]1C(=O)O ZINC000618015436 IB Annotated Anodyne C[C@@H]1[C@H](C(=O)O)S[C@@H]2N[C@@H](c3cccc(S(=O)(=O)NCC(=O)O)c3)NC(=O)[C@H]21 ZINC000618015437 IB Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](N1CCCC1)N2CCSc1nnnn1-c1ccccc1 ZINC000618016533 IB Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](N1CCCC1)N2CCSc1nnnn1-c1ccccc1 ZINC000618016534 IB Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](N1CCCC1)N2CCSc1nnnn1-c1ccccc1 ZINC000618016535 IB Annotated Anodyne CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](N1CCCC1)N2CCSc1nnnn1-c1ccccc1 ZINC000618016536 IB Annotated Anodyne CCN1C(=O)[C@]2(O)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@]14[C@H](O)[C@H]2OC ZINC000621431290 IB Annotated Anodyne CCN1C(=O)[C@]2(O)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@]14[C@@H](O)[C@H]2OC ZINC000621431291 IB Annotated Anodyne CN1CCc2c(S(=O)(=O)N(C)C)cc3c(c2C1)NC(=O)/C3=N\O[C@H](CCO)C(=O)O ZINC000064343444 IB Annotated Mild NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(=O)(=O)NCCOCCO)cc1)C(=O)N2 ZINC000064531790 IB Annotated Mild CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000064622595 IB Annotated Anodyne in-vitro biogenic O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O ZINC000064633501 IB Annotated Anodyne in-vitro O=C(NC/C=C/[C@H]1O[C@@H](n2ccc(=O)cc2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O ZINC000064744342 IB Annotated Clean CC(=O)O[C@@H]1[C@@H](C(=O)N[C@H](CO)C(C)C)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000653768345 IB Annotated Anodyne CN1C(=O)[C@@H]2C[C@]3(CN2C(=O)c2cc(Br)ccc21)O[C@@H](CO)[C@H](O)[C@H]3O ZINC000066102164 IB Annotated Anodyne CN1C(=O)[C@H]2C[C@@]3(CN2C(=O)c2cc(Br)ccc21)O[C@H](CO)[C@@H](O)[C@@H]3O ZINC000066112611 IB Annotated Anodyne CC1=C(C(=O)NNC(N)=S)C(c2ccc(O)cc2)C(C(=O)NNC(N)=S)=C(C)N1 ZINC000066156694 IB Annotated Reactive C/C(=C\c1cc(F)c(OCCO)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066259953 IB Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000067902774 IB Annotated Mild CC(=C/C(=O)O)/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000067903394 IB Annotated Anodyne CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000067903395 IB Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(OOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c1C2=O ZINC000070451109 IB Annotated Reactive in-vitro biogenic CCCC(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070454793 IB Annotated Mild in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1cccc(OOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c1C2=O ZINC000070455628 IB Annotated Reactive in-vitro biogenic C[C@@]1(CNC(=O)[C@H](CN)NC(=O)c2ccc(C#Cc3ccccc3)cc2)NC(=O)NC1=O ZINC000071788666 IB Annotated Mild C[C@]1(CNC(=O)[C@H](CN)NC(=O)c2ccc(C#Cc3ccccc3)cc2)NC(=O)NC1=O ZINC000071788668 IB Annotated Mild CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000072138351 IB Annotated Anodyne CS[C@@]12C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C(=O)[C@@]13C[C@H]4C(=O)C[C@@H](S1)[C@H](O)[C@H]4N3C2=O ZINC000073039737 IB Annotated Anodyne O=C1CC[C@H](O)[C@H]2[C@H]1C[C@@]13SS[C@]4(C[C@@H]5[C@@H](O)CC[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000073047624 IB Annotated Reactive CS[C@@]12C[C@@H]3[C@@H](O)CC[C@H](O)[C@H]3N1C(=O)[C@@]13C[C@H]4C(=O)C[C@@H](S1)[C@H](O)[C@H]4N3C2=O ZINC000073055725 IB Annotated Anodyne O=c1oc2c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000073158469 IB Annotated Clean C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n([C@H](C)Cn4ncnn4)cnc3cc2c1=O ZINC000073165472 IB Annotated Bother O=c1[nH]cnc2c1ncn2[C@]1(SCc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H]1O ZINC000078938629 IB Annotated Bother in-vitro C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@H]12 ZINC000082051265 IB Annotated Mild C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(CCN)CCO ZINC000082082850 IB Annotated Anodyne C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(CCN)CCO ZINC000082082851 IB Annotated Anodyne CN(CC(=O)OCCN(CCN)CCO)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085619 IB Annotated Anodyne NCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205356 IB Annotated Anodyne COc1cc([C@@H]2[C@@]3(O)[C@@H](O)[C@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000083921049 IB Annotated Anodyne in-vitro C[C@@]1(O)CC(=O)c2c(cc3cccc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)c3c2O)C1 ZINC000083921266 IB Annotated Anodyne in-vitro C[C@]1(O)CC(=O)c2c(cc3cccc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)c3c2O)C1 ZINC000083921270 IB Annotated Anodyne in-vitro C[C@@]1(O)CC(=O)c2c(cc3cccc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)c3c2O)C1 ZINC000083921272 IB Annotated Anodyne in-vitro C[C@]1(O)CC(=O)c2c(cc3cccc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)c3c2O)C1 ZINC000083921275 IB Annotated Anodyne in-vitro Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c1C2=O ZINC000083924379 IB Annotated Clean in-vitro Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c1C2=O ZINC000083924384 IB Annotated Clean in-vitro Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1C2=O ZINC000083924389 IB Annotated Clean in-vitro Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1C2=O ZINC000083924390 IB Annotated Clean in-vitro C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000084688233 IB Annotated Reactive C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000084688234 IB Annotated Reactive C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000084739006 IB Annotated Reactive C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 ZINC000084739008 IB Annotated Reactive COc1c(O)cc2c(=O)oc3c(O)c(O[C@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000085504573 IB Annotated Bother in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CC ZINC000085507396 IB Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H](O)[C@H](O)C(C)(C)[C@]21O)[C@H]3O ZINC000085532041 IB Annotated Anodyne in-vitro biogenic CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)/C=C/C(C)=O)=C(C)C2=O)[C@@H]1O ZINC000085553158 IB Annotated Mild CC(=O)OC[C@]12[C@H](O)[C@H](OC(C)=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000085564206 IB Annotated Anodyne CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567355 IB Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@]1(CC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085568772 IB Annotated Clean in-vitro biogenic C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)[C@@H]2[C@@H](C)C(=O)C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085580368 IB Annotated Anodyne in-man C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)[C@@H]2[C@@H](C)C(=O)C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085580371 IB Annotated Anodyne in-man C[C@H]1C(=O)C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000085580376 IB Annotated Anodyne in-man C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)C(=O)C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@]3(C)CC[C@H]12 ZINC000085580378 IB Annotated Anodyne in-man 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(C)cc2c1 ZINC000085592501 IB Annotated Anodyne in-vitro biogenic COc1cc2c(cc1O)CCC(C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]1(O)O3)=C2 ZINC000085595411 IB Annotated Anodyne in-vitro biogenic COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)c(CCO)cc1O ZINC000085595427 IB Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085643185 IB Annotated Reactive in-vitro biogenic CC[C@@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(C(C)C)[C@@H](O)C(=O)O[C@@H]1C)[C@@H]23 ZINC000086037167 IB Annotated Anodyne CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086052365 IB Annotated Mild in-man CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000086052366 IB Annotated Mild in-man CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000088282704 IB Annotated Anodyne O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)NC[C@H]12 ZINC000009575110 IB Annotated Unstable C[C@]1([C@@]2(O)C[C@@H](O)[C@H](O)[C@H](CO)O2)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000095486259 IB Annotated Anodyne in-vitro biogenic COC1=C(C)C(=O)c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(NNC(C)=O)c2C1=O ZINC000095588664 IB Annotated Reactive CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(F)c2)[C@](O)(CO)[C@]1(C)O ZINC000095590043 IB Annotated Anodyne CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(OC)c2)[C@](O)(CO)[C@]1(C)O ZINC000095592904 IB Annotated Anodyne COc1ccc(/C=C2\NC(=O)N(C[C@H](O)CN3CCN(CCO)CC3)C2=O)c(OC)c1 ZINC000095596800 IB Annotated Anodyne COc1ccc(/C=C2\NC(=O)N(C[C@@H](O)CN3CCN(CCO)CC3)C2=O)c(OC)c1 ZINC000095596801 IB Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000095598870 IB Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000095598871 IB Annotated Anodyne C/C1=C\[C@H]2OC(=O)[C@H](C)[C@@H]2CC/C(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)=C/CC1 ZINC000095619384 IB Annotated Anodyne in-man endogenous C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)=C\CC1 ZINC000095619385 IB Annotated Anodyne in-man endogenous C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)=C/CC1 ZINC000095619386 IB Annotated Anodyne in-man endogenous O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095676043 IB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095676044 IB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095676045 IB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095676046 IB Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095676047 IB Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095676048 IB Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095676049 IB Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095676050 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1 ZINC000095676245 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1 ZINC000095676246 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1 ZINC000095676247 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1 ZINC000095676248 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1 ZINC000095676249 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1 ZINC000095676250 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1 ZINC000095676251 IB Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1 ZINC000095676252 IB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 ZINC000095677277 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1 ZINC000095677278 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 ZINC000095677279 IB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1 ZINC000095677280 IB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 ZINC000095677281 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1 ZINC000095677282 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2C=C[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 ZINC000095677283 IB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C=C[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1 ZINC000095677284 IB Annotated Anodyne O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000095808869 IB Annotated Reactive COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866456 IB Annotated Mild COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866501 IB Annotated Mild COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 ZINC000095866503 IB Annotated Mild COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866506 IB Annotated Mild COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 ZINC000095866508 IB Annotated Mild COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866973 IB Annotated Mild COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 ZINC000095866974 IB Annotated Mild COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 ZINC000095866975 IB Annotated Mild Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCC4)CC[C@@H]32)c1 ZINC000095886228 IB Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4CCC4)CC[C@H]32)c1 ZINC000095886229 IB Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCC4)CC[C@H]32)c1 ZINC000095886230 IB Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCC4)CC[C@@H]32)c1 ZINC000095886231 IB Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCC4)CC[C@H]32)c1 ZINC000095886232 IB Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCC4)CC[C@@H]32)c1 ZINC000095886233 IB Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCC4)CC[C@@H]32)c1 ZINC000095886234 IB Annotated Anodyne CS(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095886643 IB Annotated Anodyne CS(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095886644 IB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CCOCC3)O2)CC1 ZINC000095886874 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CCOCC3)O2)CC1 ZINC000095886875 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CCOCC3)O2)CC1 ZINC000095886876 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)C3CCOCC3)O2)CC1 ZINC000095886877 IB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CCOCC3)O2)CC1 ZINC000095886878 IB Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCOCC3)O2)CC1 ZINC000095886879 IB Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCOCC3)O2)CC1 ZINC000095886880 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO ZINC000095905368 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO ZINC000095905369 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO ZINC000095905370 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO ZINC000095905371 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO ZINC000095905373 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO ZINC000095905374 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO ZINC000095905375 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO ZINC000095905377 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO ZINC000095905391 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO ZINC000095905392 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO ZINC000095905393 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO ZINC000095905394 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO ZINC000095905395 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO ZINC000095905396 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO ZINC000095905397 IB Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO ZINC000095905398 IB Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907572 IB Annotated Anodyne O=C(C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907573 IB Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907574 IB Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907575 IB Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907576 IB Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907577 IB Annotated Anodyne O=C(C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1 ZINC000095907578 IB Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1 ZINC000095907579 IB Annotated Anodyne CC(=O)O[C@H]1[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@@H]([C@@]23C)[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]12 ZINC000095909273 IB Annotated Mild in-vitro biogenic CC(=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@H](C)[C@@]1(O)[C@]23C ZINC000095909274 IB Annotated Mild in-vitro biogenic C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@](C)(O)[C@@H]2C1 ZINC000095909404 IB Annotated Mild in-vitro biogenic CC1=CC[C@@H](O)[C@@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12 ZINC000095910244 IB Annotated Anodyne in-vitro biogenic O=c1oc2c(O)c(O[C@H]3OC[C@H](O)[C@@H](O)[C@H]3O)cc3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000095910866 IB Annotated Clean in-vitro biogenic C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 ZINC000095911964 IB Annotated Mild in-vitro biogenic C[C@@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)Cc2ccc(O)c(O)c2)CC(=O)O1 ZINC000095912290 IB Annotated Clean in-vitro biogenic CC(=O)O[C@@H]1[C@@H](O)[C@@]23C[C@@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H](O)[C@H](O)C(C)(C)[C@]21O)[C@](C)(O)C3 ZINC000095913404 IB Annotated Anodyne in-vitro biogenic 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](O)[C@@]3(O)OC2 ZINC000095913415 IB Annotated Anodyne in-vitro biogenic CC(=O)OC[C@]1(O)[C@@H](O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O ZINC000095913416 IB Annotated Anodyne in-vitro biogenic CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000095913996 IB Annotated Anodyne in-vitro biogenic O=C(C[C@@H](O)c1ccc(O)cc1)c1ccc(O)c([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000095914620 IB Annotated Anodyne in-vitro biogenic C[C@@H]1O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@@H](O)[C@H]1O ZINC000095914831 IB Annotated Clean in-vitro biogenic COC(=O)[C@@H]1CN(CCO)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019090 IB Annotated Anodyne COC(=O)[C@H]1CN(CCO)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019091 IB Annotated Anodyne C=CCN1[C@H](C(=O)OC)CN(Cc2cn(CCC3OCCO3)nn2)CCS1(=O)=O ZINC000096019582 IB Annotated Anodyne C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(CCC3OCCO3)nn2)CCS1(=O)=O ZINC000096019583 IB Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(C3CCCC3)CCS2(=O)=O)nn1 ZINC000096019746 IB Annotated Anodyne CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(C3CCCC3)CCS2(=O)=O)nn1 ZINC000096019748 IB Annotated Anodyne Cc1ccc(Cn2cc(CN3C[C@H](N4CCN(CCO)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020904 IB Annotated Anodyne Cc1ccc(Cn2cc(CN3C[C@@H](N4CCN(CCO)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020905 IB Annotated Anodyne COCCCn1cc(CN2C[C@@H](N3CCN(CCN(C)C)CC3)CS2(=O)=O)nn1 ZINC000096020922 IB Annotated Anodyne COCCCn1cc(CN2C[C@H](N3CCN(CCN(C)C)CC3)CS2(=O)=O)nn1 ZINC000096020923 IB Annotated Anodyne C=CS(=O)(=O)N[C@@H](CSSC[C@H](NS(=O)(=O)C=C)C(=O)OC)C(=O)OC ZINC000096021304 IB Annotated Anodyne C=C1[C@@H](O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@]13C(=O)O[C@H]4C[C@](C)(O)[C@H]([C@H]41)[C@@]31C=C(C)[C@]2(O)O1 ZINC000096085344 IB Annotated Mild in-vitro COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000096269544 IB Annotated Anodyne CCOC(=O)/C=c1/s/c(=C/c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1 ZINC000096792873 IB Annotated Anodyne CN(CCO)/[N+]([O-])=N\Oc1cc(N2CCN(CC(=O)O)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000096907374 IB Annotated Clean COc1cc(O)c2c(c1)[C@@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000096908057 IB Annotated Anodyne COc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000096908058 IB Annotated Anodyne CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000096910064 IB Annotated Anodyne C=C1CS[C@H]([C@H](NC(=O)C[C@@H]2CCCS2)C(=O)OC[C@H](N)C(=O)O)N=C1C(=O)O ZINC000098209396 IB Annotated Mild