O=C(CBr)NCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O ZINC000100008566 KB Annotated Reactive COc1cccc2c1[C@@H](O)c1c(O)c3c(c(O)c1[C@@H]2O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054194 KB Annotated Anodyne in-man COc1cccc2c1[C@H](O)c1c(O)c3c(c(O)c1[C@@H]2O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054198 KB Annotated Anodyne in-man COc1cccc2c1[C@@H](O)c1c(O)c3c(c(O)c1[C@H]2O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054201 KB Annotated Anodyne in-man COc1cccc2c1[C@H](O)c1c(O)c3c(c(O)c1[C@H]2O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054205 KB Annotated Anodyne in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054208 KB Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054210 KB Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054212 KB Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000100054214 KB Annotated Clean in-man COC(=O)[C@]12C[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCCNC1)C(C)C)C2 ZINC000100055828 KB Annotated Anodyne COC(=O)[C@@]12C[C@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCCNC1)C(C)C)C2 ZINC000100055832 KB Annotated Anodyne C=CCn1c(=O)c2c(n(CC=C)c1=O)=N/C(=C1/C=C(OCC(=O)N3CCN(c4ccccc4)CC3)NN1C)N=2 ZINC000100057415 KB Annotated Mild in-vitro C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@](O)([C@@H](O)C[C@@]3(O)[C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](O)[C@]5(O)O[C@]46C[C@@]13O)[C@]2(C)O ZINC000100058500 KB Annotated Anodyne Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccc(O)cc1)CC2=O ZINC000100156940 KB Annotated Anodyne C[C@H]1O[C@@H]2C[C@@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@@]1(C)CN2C(=O)NC1=O ZINC000100193540 KB Annotated Anodyne in-vitro C[C@@H]1O[C@@H]2C[C@@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@@]1(C)CN2C(=O)NC1=O ZINC000100193546 KB Annotated Anodyne in-vitro C[C@H]1O[C@@H]2C[C@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@@]1(C)CN2C(=O)NC1=O ZINC000100193549 KB Annotated Anodyne in-vitro C[C@@H]1O[C@@H]2C[C@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@@]1(C)CN2C(=O)NC1=O ZINC000100193553 KB Annotated Anodyne in-vitro C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000100204629 KB Annotated Mild in-vitro C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O ZINC000100204633 KB Annotated Mild in-vitro COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C ZINC000100303146 KB Annotated Mild in-vitro COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N)C4=O ZINC000100303679 KB Annotated Mild in-vitro N[C@@H](CCOc1ccc(/C(=N\O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000100599332 KB Annotated Mild O=C1O[C@@H]2[C@@H](O[C@@H]([C@@H](O)CO)[C@H]2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000100773897 KB Annotated Clean in-man endogenous O=C1O[C@@H]2[C@@H](O[C@H]([C@H](O)CO)[C@H]2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000100773900 KB Annotated Clean in-man endogenous O=C1O[C@@H]2[C@@H](O[C@H]([C@@H](O)CO)[C@H]2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000100773901 KB Annotated Clean in-man endogenous O=C1O[C@@H]2[C@@H](O[C@@H](CO)[C@@H](O)[C@@H]2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000100773903 KB Annotated Clean in-man endogenous O=C1O[C@@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000100773907 KB Annotated Clean in-man endogenous O=C1O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000100773910 KB Annotated Clean in-man endogenous O=C1O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000100773913 KB Annotated Clean in-man endogenous O=c1oc2c(O)c(O)c(-c3c(O)c(O)c(O)c4cc([C@H](O)[C@H](O)[C@@H](O)CO)oc(=O)c34)c3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000100773918 KB Annotated Clean in-man endogenous O=c1oc2c(O)c(O)c(-c3c(O)c(O)c(O)c4cc([C@H](O)[C@@H](O)[C@@H](O)CO)oc(=O)c34)c3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000100773921 KB Annotated Clean in-man endogenous CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100775692 KB Annotated Mild in-man endogenous CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100775693 KB Annotated Mild in-man endogenous CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100775696 KB Annotated Mild in-man endogenous CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100775699 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)[C@@H](O)C/C=C(/C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100776898 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)[C@H](O)C/C=C(/C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100776901 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)[C@@H](O)C/C=C(/C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100776903 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)[C@H](O)C/C=C(/C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100776905 KB Annotated Mild in-man endogenous O=C(O)C[C@H](C1=C(O)[C@](O)([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)C(C(=O)/C=C/c2ccc(O)cc2)=C1O)c1ccc(O)cc1 ZINC000100777335 KB Annotated Mild in-man endogenous O=C(O)C[C@H](C1=C(O)[C@](O)([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)C(C(=O)/C=C/c2ccc(O)cc2)=C1O)c1ccc(O)cc1 ZINC000100777336 KB Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@]1(O)C[C@H](O)[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4 ZINC000100777456 KB Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@]1(O)C[C@H](O)[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4 ZINC000100777458 KB Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@]1(O)C[C@H](O)[C@@H]1[C@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4 ZINC000100777460 KB Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@]1(O)C[C@H](O)[C@@H]1[C@H]2CC[C@@]2(O)C(=O)O[C@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4 ZINC000100777462 KB Annotated Mild in-man endogenous C[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@H]5[C@H]3CC[C@@]5(C)O)[C@@]2(O)[C@]14C ZINC000100777991 KB Annotated Anodyne in-man endogenous C[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@H]5[C@H]3CC[C@@]5(C)O)[C@@]2(O)[C@]14C ZINC000100777993 KB Annotated Anodyne in-man endogenous C[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@H]5[C@H]3CC[C@@]5(C)O)[C@@]2(O)[C@]14C ZINC000100777994 KB Annotated Anodyne in-man endogenous C[C@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@H]5[C@H]3CC[C@@]5(C)O)[C@@]2(O)[C@]14C ZINC000100777996 KB Annotated Anodyne in-man endogenous CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](C)[C@@H]42)[C@@]13C ZINC000100778432 KB Annotated Anodyne in-man endogenous CC(C)[C@H]1C[C@@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](C)[C@@H]42)[C@@]13C ZINC000100778435 KB Annotated Anodyne in-man endogenous CC(C)[C@@H]1C[C@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](C)[C@@H]42)[C@@]13C ZINC000100778436 KB Annotated Anodyne in-man endogenous CC(C)[C@H]1C[C@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](C)[C@@H]42)[C@@]13C ZINC000100778438 KB Annotated Anodyne in-man endogenous C[C@]1(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@]12O)[C@@](O)(CO)C3 ZINC000100778479 KB Annotated Anodyne in-man endogenous C[C@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]1CC[C@@]13C[C@@H](CC[C@]12O)[C@@](O)(CO)C3 ZINC000100778483 KB Annotated Anodyne in-man endogenous C[C@]1(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@]12O)[C@@](O)(CO)C3 ZINC000100778486 KB Annotated Anodyne in-man endogenous C[C@@]1(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@]12O)[C@@](O)(CO)C3 ZINC000100778488 KB Annotated Anodyne in-man endogenous C[C@@]12CC(=O)c3occc3[C@@H]1CC[C@@]13C[C@@H](C[C@@H](O)[C@@H]21)[C@@](O)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000100778908 KB Annotated Anodyne in-man endogenous C[C@]12CC(=O)c3occc3[C@@H]1CC[C@@]13C[C@@H](C[C@@H](O)[C@@H]21)[C@@](O)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000100778910 KB Annotated Anodyne in-man endogenous C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@@H](O)[C@@H]21)[C@@](O)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000100778913 KB Annotated Anodyne in-man endogenous C[C@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@@H](O)[C@@H]21)[C@@](O)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000100778915 KB Annotated Anodyne in-man endogenous C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@]1(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000100780520 KB Annotated Mild in-man endogenous C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@]1(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000100780522 KB Annotated Mild in-man endogenous C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000100780525 KB Annotated Mild in-man endogenous C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@]1(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000100780529 KB Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782296 KB Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782299 KB Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782302 KB Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782304 KB Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782418 KB Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@@]2(C)[C@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782420 KB Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782422 KB Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@@]2(C)[C@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782423 KB Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782425 KB Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782427 KB Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782429 KB Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC/C(C)=C/CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782431 KB Annotated Mild in-man endogenous C[C@@]12CCC[C@](C)([C@@H]3CC[C@@H]4C[C@]3(C=O)C[C@@]4(O)CO)[C@@H]1[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)OC2=O ZINC000100782444 KB Annotated Anodyne in-man endogenous C[C@]12CCC[C@](C)([C@@H]3CC[C@@H]4C[C@]3(C=O)C[C@@]4(O)CO)[C@@H]1[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)OC2=O ZINC000100782446 KB Annotated Anodyne in-man endogenous C[C@@]1([C@@H]2CC[C@@H]3C[C@]2(C=O)C[C@@]3(O)CO)CCC[C@@]2(C)C(=O)O[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]12 ZINC000100782449 KB Annotated Anodyne in-man endogenous C[C@]12CCC[C@@](C)([C@@H]3CC[C@@H]4C[C@]3(C=O)C[C@@]4(O)CO)[C@@H]1[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)OC2=O ZINC000100782451 KB Annotated Anodyne in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782510 KB Annotated Mild in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782511 KB Annotated Mild in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782515 KB Annotated Mild in-man endogenous C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782517 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=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)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783155 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=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)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783156 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=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)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783160 KB Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=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)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783161 KB Annotated Mild in-man endogenous CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nnnn4-c4ccccc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100804220 KB Annotated Mild CC(=O)O[C@@]1(CO)CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000100823809 KB Annotated Anodyne in-man CC(=O)O[C@]1(CO)CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000100823810 KB Annotated Anodyne in-man CC(=O)O[C@@]1(CO)CO[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000100823811 KB Annotated Anodyne in-man CC(=O)O[C@]1(CO)CO[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000100823814 KB Annotated Anodyne in-man COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3C[C@@H](OC)[C@@H](OC)[C@H](O)/C3=C\C#N)O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O ZINC000100823833 KB Annotated Reactive in-man COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3C[C@H](OC)[C@@H](OC)[C@H](O)/C3=C\C#N)O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O ZINC000100823835 KB Annotated Reactive in-man COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@H]3C[C@@H](OC)[C@@H](OC)[C@H](O)/C3=C\C#N)O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O ZINC000100823836 KB Annotated Reactive in-man COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@H]3C[C@H](OC)[C@@H](OC)[C@H](O)/C3=C\C#N)O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O ZINC000100823839 KB Annotated Reactive in-man CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100826220 KB Annotated Mild in-man CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@H](C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100826221 KB Annotated Mild in-man CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100826222 KB Annotated Mild in-man CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100826223 KB Annotated Mild in-man COc1cc2c(cc1[C@@H]1COc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C1=O)OCO2 ZINC000100829217 KB Annotated Anodyne in-man COc1cc2c(cc1[C@H]1COc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C1=O)OCO2 ZINC000100829219 KB Annotated Anodyne in-man COc1cc2c(cc1[C@@H]1COc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C1=O)OCO2 ZINC000100829220 KB Annotated Anodyne in-man COc1cc2c(cc1[C@H]1COc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C1=O)OCO2 ZINC000100829222 KB Annotated Anodyne in-man Cc1cccc2c1C(O)=C1C(=O)[C@H]3C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000100854225 KB Annotated Mild Cc1cccc2c1C(O)=C1C(=O)[C@H]3C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O ZINC000100854229 KB Annotated Mild Cc1cccc2c1C(O)=C1C(=O)[C@@H]3C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000100854233 KB Annotated Mild Cc1cccc2c1C(O)=C1C(=O)[C@@H]3C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O ZINC000100854237 KB Annotated Mild C[C@@]1([C@@H]2CC[C@@H]3C[C@@]2(C=O)C[C@]3(O)CO)CCC[C@@]2(C)C(=O)O[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000100891876 KB Annotated Mild CC(=O)c1c(O)c(/C(C)=N/c2cc(NC(=O)C(CO)CO)cc(NC(=O)C(CO)CO)c2)c(O)oc1=O ZINC000100903658 KB Annotated Mild C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](OCc6ccccc6)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O ZINC000100934504 KB Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@@]34[C@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](OCc6ccccc6)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O ZINC000100934510 KB Annotated Anodyne C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](OCc6ccccc6)[C@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O ZINC000100934678 KB Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@@]34[C@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](OCc6ccccc6)[C@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O ZINC000100934683 KB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000100958371 KB Annotated Anodyne CN(C)[C@@H]1C(=O)[C@H](C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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ZINC000141549480 KB Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N5CCN(C)C(=O)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141679138 KB Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NC5CN(C)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142271277 KB Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N5CCS(=O)(=O)CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142619496 KB Annotated Anodyne NC1=N[C@]2(O)C[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)N(CCS(=O)(=O)O)[C@@H]2N1 ZINC000143131757 KB Annotated Anodyne CC(=O)OC[C@]1(O)[C@@H](O)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](OC(=O)c3ccccc3)[C@H]12 ZINC000143239286 KB Annotated Anodyne C[C@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6C[C@H](O)[C@H]3C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@@H]23)O4 ZINC000143594198 KB Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2s1 ZINC000143933099 KB Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2s1 ZINC000143933311 KB Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1 ZINC000143939266 KB Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1 ZINC000143939465 KB Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000144095370 KB Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000144095573 KB Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@](CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000144196256 KB Annotated Anodyne C=C1C[C@H](O[C@H]2CCCNC2)[C@H]2[C@H](C(=O)O)C(=O)O[C@@H]2[C@H]2C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000144271798 KB Annotated Mild COC(=O)N1c2c(ccc3c2OCO3)[C@]23CCN4C[C@@H]5OC(=O)[C@@](CC[C@@H]2[C@@]1(O)C(=O)OC)([C@@H]5O)[C@@H]43 ZINC000014589227 KB Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCC[C@@H]1NC(=N)NC1=O)=NO2 ZINC000014683676 KB Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1 ZINC000014951501 KB Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5[C@@H](O)CO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145698676 KB Annotated Anodyne C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H]([C@H](C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C ZINC000145722072 KB Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5[C@H](O)CO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145741553 KB Annotated Anodyne C[C@]1(O)[C@@H](OC(=O)/C=C/c2ccccc2)C[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000146260383 KB Annotated Reactive C[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@H]4C[C@H](O[C@@]4(C)[C@H]1O)[C@]32O ZINC000147122844 KB Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000147326462 KB Annotated Anodyne COc1cc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)cc(OC)c1OC ZINC000147521130 KB Annotated Clean CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000148298019 KB Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O ZINC000148298583 KB Annotated Anodyne Cn1cc(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NC[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)c(=O)n(C)c1=O ZINC000149833590 KB Annotated Anodyne N[C@H](CCOc1ccc(/C(=N\O)C(=O)N[C@@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000001532784 KB Annotated Mild CCOC(=O)[C@@]1(C#N)C(=O)c2cc[n+](CC[n+]3ccc4c(c3)C(=O)[C@](C#N)(C(=O)OCC)C4=O)cc2C1=O ZINC000001650238 KB Annotated Mild CCOC(=O)[C@]1(C#N)C(=O)c2cc[n+](CC[n+]3ccc4c(c3)C(=O)[C@](C#N)(C(=O)OCC)C4=O)cc2C1=O ZINC000001650239 KB Annotated Mild CCOC(=O)[C@@]1(C#N)C(=O)c2cc[n+](CC[n+]3ccc4c(c3)C(=O)[C@@](C#N)(C(=O)OCC)C4=O)cc2C1=O ZINC000001650240 KB Annotated Mild C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150338763 KB Annotated Mild in-man biogenic C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150338766 KB Annotated Mild in-man biogenic C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150338768 KB Annotated Mild in-man biogenic C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150338769 KB Annotated Mild in-man biogenic CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)CC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1I ZINC000150339509 KB Annotated Anodyne in-man CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I ZINC000150339512 KB Annotated Anodyne in-man CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(C)CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I ZINC000150339513 KB Annotated Anodyne in-man COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150340300 KB Annotated Mild in-vitro COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150340303 KB Annotated Mild in-vitro COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150340306 KB Annotated Mild in-vitro COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150340309 KB Annotated Mild in-vitro CNC(=N)NCc1c(CCc2ccc(N)nc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000150343503 KB Annotated Clean in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(CCCCO)c(CNC(=N)NC)c(O)c1C2=O ZINC000150343519 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3c4cc5c(c(OC[C@H](O)CC=O)c4O[C@H]4O[C@H]6COC[C@@H]3CC[C@@H](O)CC#C[C@@]6(O)[C@@H](O)[C@@H]4O)C(=O)c3cc(CO)ccc3C5=O)C2=N1 ZINC000150345245 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C(CCO)=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@]3(O)[C@@H](CO)CC[C@@]4(O)[C@H]3O)C2=N1 ZINC000150345248 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3/C(CCO)=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345252 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3c4cc5c(c(OC[C@H](O)CC=O)c4O[C@H]4O[C@@H](COC[C@H]3CCCO)[C@H](O)[C@@H](O)[C@@]4(O)CCO)C(=O)c3cc(CO)ccc3C5=O)C2=N1 ZINC000150345253 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@]3(O)[C@@H](CO)CC[C@@]4(O)[C@H]3O)C2=N1 ZINC000150345262 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@]3(O)[C@H](CO)CC[C@@]4(O)[C@H]3O)C2=N1 ZINC000150345265 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3c4cc5c(c(OC[C@H](O)CC=O)c4O[C@H]4O[C@@H]([C@H]6CC[C@H](CCO)[C@H]3CO6)[C@H](O)[C@@H](O)[C@@H]4O)C(=O)c3cc(CO)ccc3C5=O)C2=N1 ZINC000150345269 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345284 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3c4cc5c(c(OC[C@H](O)CC=O)c4O[C@H]4O[C@@H](COC[C@@H]3CCCO)[C@H](O)[C@@H](O)[C@@H]4O)C(=O)c3cc(CO)ccc3C5=O)C2=N1 ZINC000150345287 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3/C(CCO)=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345291 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345303 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345304 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OC[C@H](O)CC=O)c3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OCCc3ccnc(N)c3)C(=O)c3cc(CO)ccc3C4=O)C2=N1 ZINC000150345312 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345324 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345330 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345331 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345345 KB Annotated Clean in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3 ZINC000150346202 KB Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)CCCCO)C3 ZINC000150346234 KB Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000150346241 KB Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)CCCO)C3 ZINC000150346251 KB Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)CCCO)C3 ZINC000150346316 KB Annotated Anodyne in-vitro biogenic CC1(c2c[c-](Cc3c(O[C@H]4O[C@H](C(=O)O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc4[o+]c(-c5ccc(O)c(O)c5)[cH-]c(=O)c4c3O)cn2)CCCC1 ZINC000150348948 KB Annotated Clean in-vitro biogenic CC(C)CCc1c[c-](Cc2c(O[C@H]3O[C@H](C(=O)O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc3[o+]c(-c4ccc(O)c(O)c4)[cH-]c(=O)c3c2O)cn1 ZINC000150349029 KB Annotated Clean in-vitro biogenic CCCCc1c[c-](Cc2c(O[C@H]3O[C@H](C(=O)O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc3[o+]c(-c4ccc(O)c(O)c4)[cH-]c(=O)c3c2O)cn1 ZINC000150349033 KB Annotated Clean in-vitro biogenic N[C@@H](CCCC[n+]1cc(CC[C@@H](N)C(=O)O)cc(CC[C@@H](N)C(=O)O)c1/C=C/C(CC[C@@H](N)C(=O)O)CC[C@@H](N)C(=O)O)C(=O)O ZINC000150351420 KB Annotated Anodyne in-man endogenous N[C@H](CCCC[n+]1cc(CC[C@@H](N)C(=O)O)cc(CC[C@@H](N)C(=O)O)c1/C=C/C(CC[C@@H](N)C(=O)O)CC[C@@H](N)C(=O)O)C(=O)O ZINC000150351421 KB Annotated Anodyne in-man endogenous N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(=O)O)cc(CC[C@@H](N)C(=O)O)c1/C=C/C(CC[C@@H](N)C(=O)O)CC[C@@H](N)C(=O)O)C(=O)O ZINC000150351422 KB Annotated Anodyne in-man endogenous N[C@@H](CCc1cc(CC[C@@H](N)C(=O)O)c(/C=C/C(CC[C@@H](N)C(=O)O)CC[C@@H](N)C(=O)O)[n+](CCCC[C@@H](N)C(=O)O)c1)C(=O)O ZINC000150351424 KB Annotated Anodyne in-man endogenous COc1c(O[C@@H]2O[C@H](C(=O)O)[C@](O)(CC3=NC=N[CH+]3)[C@@H](O)[C@H]2O)cc2[o+]c(-c3ccc(O[C@H](CO)[C@H](O)[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000150351620 KB Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(OCO)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351627 KB Annotated Mild in-vitro biogenic CNCCOc1c(O[C@@H]2O[C@H](C(=O)O)[C@](O)(CC3=NC=N[CH+]3)[C@@H](O)[C@H]2O)cc2[o+]c(-c3ccc(OC[C@H](O)[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000150351632 KB Annotated Mild in-vitro biogenic O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000150354146 KB Annotated Clean NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@H]2Oc3cc4c(c(C[N+]5=CC6=CC=NC6=C5CO)c3C#CC[C@]1(O)[C@H](O)[C@H]2O)[C@@H]1Oc2c(ccc(OCO)c2OCCO)[C@@H]1[C@H](Cc1ccccc1)O4 ZINC000150354340 KB Annotated Mild in-vitro biogenic NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@H]2Oc3cc4c(c(C[N+]5=CC6=CC=NC6=C5CO)c3CC[C@@]2(O)[C@@H](O)[C@@H]1O)[C@@H]1Oc2c(ccc(OCO)c2OCCO)[C@@H]1[C@H](Cc1ccccc1)O4 ZINC000150354347 KB Annotated Anodyne in-vitro biogenic NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@@H](Oc2cc(C[N+]3=CC4=CC=NC4=C3CO)c3c(c2)O[C@H](Cc2ccccc2)[C@H]2c4ccc(OCO)c(OCCO)c4O[C@@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000150354373 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4CO)cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354413 KB Annotated Anodyne in-vitro biogenic N[C@H]1NC=C[C@@]2(O[C@H]3Oc4cc5c(c(C[N+]6=CC7=CC=NC7=C6CO)c4C#CC[C@]2(O)[C@H](O)[C@H]3O)[C@@H]2Oc3c(ccc(OCO)c3OCCO)[C@@H]2[C@@H](Cc2ccccc2)O5)[C@@H]1OC(=O)CC(=O)O ZINC000150354419 KB Annotated Mild in-vitro biogenic N[C@H]1NC=C[C@@]2(O[C@@H](Oc3cc(C[N+]4=CC5=CC=NC5=C4CO)c4c(c3)O[C@@H](Cc3ccccc3)[C@H]3c5ccc(OCO)c(OCCO)c5O[C@@H]43)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CC(=O)O ZINC000150354453 KB Annotated Anodyne in-vitro biogenic NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@@H](Oc2cc(C[N+]3=CC4=CC=NC4=C3)c3c(c2)O[C@@H](Cc2ccccc2)[C@H]2c4ccc(OCO)c(OCCO)c4O[C@@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000150354460 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)C#CC[C@]3(O)[C@H](O)[C@@H](O)[C@H](O4)O[C@@H]3[C@H](OC(=O)CC(=O)O)C(N)N)OC[C@@H]21 ZINC000150354667 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)C#CC[C@]3(O)[C@H](O)[C@@H](O)[C@H](O4)O[C@@H]3[C@H](OC(=O)CC(=O)O)C(N)N)OC[C@@H]21 ZINC000150354698 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)C[C@H]3CC[C@]5(O)[C@H](O)[C@@]3(O)[C@H](O4)O[C@@H]5[C@H](OC(=O)CC(=O)O)C(N)N)OC[C@@H]21 ZINC000150354703 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)OC[C@@H]21 ZINC000150354711 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3C3=c4ccccc4=N[CH+]3)OC[C@@H]21 ZINC000150354717 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)CC[C@@]3(O)[C@@H](O)[C@H](O)[C@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)O[C@H]3O4)OC[C@@H]21 ZINC000150354725 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3C3=c4ccccc4=N[CH+]3)OC[C@@H]21 ZINC000150354731 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000150354827 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000150354870 KB Annotated Anodyne in-vitro biogenic COc1c2cc(c(O[C@@H]3O[C@@H](CO[C@@H]4O[C@@](O)(CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000150364959 KB Annotated Anodyne in-man COc1c2cc(c(O[C@H]3O[C@@H](CO[C@@H]4O[C@@](O)(CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000150364961 KB Annotated Anodyne in-man COc1c2cc(c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@](O)(CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000150364963 KB Annotated Anodyne in-man COc1c2cc(c(O[C@H]3O[C@H](CO[C@@H]4O[C@@](O)(CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000150364965 KB Annotated Anodyne in-man O=C(O[C@@H]1Cc2c(O)cc3c(c2O[C@@H]1c1cc(O)c(O)c(O)c1)[C@]1(O)C(=O)O[C@@H]([C@H](O)CO)[C@]1(O)O3)c1cc(O)c(O)c(O)c1 ZINC000150368159 KB Annotated Clean in-man O=C(O[C@@H]1Cc2c(O)cc3c(c2O[C@@H]1c1cc(O)c(O)c(O)c1)[C@]1(O)C(=O)O[C@@H]([C@@H](O)CO)[C@]1(O)O3)c1cc(O)c(O)c(O)c1 ZINC000150368162 KB Annotated Clean in-man O=C(OC[C@@H]1O[C@H](O)[C@](COC(=O)c2cc(O)c(O)c(O)c2)(OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000150368330 KB Annotated Clean in-man O=C(OC[C@H]1O[C@H](O)[C@](COC(=O)c2cc(O)c(O)c(O)c2)(OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000150368332 KB Annotated Clean in-man O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@@H](C(=O)O)/[N+]3=C/C=C2/C=C(C(=O)O)N[C@@H](C(=O)O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000150368717 KB Annotated Mild in-man O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@@H](C(=O)O)/[N+]3=C/C=C2/C=C(C(=O)O)N[C@@H](C(=O)O)C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000150368719 KB Annotated Mild in-man O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@@H](C(=O)O)/[N+]3=C/C=C2/C=C(C(=O)O)N[C@@H](C(=O)O)C2)[C@H](O)[C@H](O)[C@@H]1O ZINC000150368720 KB Annotated Mild in-man 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C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000169296742 KB Annotated Mild CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3[C@H](CCCN3C)C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3[C@@H](CCCN3C)C(=O)N(O)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C ZINC000169296894 KB Annotated Anodyne CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(C(C)=O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C ZINC000169297051 KB Annotated Anodyne CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(OC)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(OC)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C ZINC000169297642 KB Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000169297733 KB Annotated Mild 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Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)C(O)=C3C(C)C)/C(=C/N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)C(O)=C2C(C)C ZINC000169300407 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1 ZINC000169300631 KB Annotated Mild NC1=N[C@@H]([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(C4CCCCC4)cc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)Nc3ccc(Br)cc3)CNC2=O)CCN1 ZINC000169300931 KB Annotated Anodyne NC1=N[C@H]([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(C4CCCCC4)cc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)Nc3ccc(Br)cc3)CNC2=O)CCN1 ZINC000169300932 KB Annotated Anodyne NC1=N[C@@H]([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(C4CCCCC4)cc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)Nc3ccc(Br)cc3)CNC2=O)CCN1 ZINC000169300933 KB Annotated Anodyne NC1=N[C@H]([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(C4CCCCC4)cc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)Nc3ccc(Br)cc3)CNC2=O)CCN1 ZINC000169300934 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000169301681 KB Annotated Mild COC[C@]12CN(C=O)[C@@H]3[C@@H]4[C@@H](OC)[C@@H]1[C@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@]4(OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1 ZINC000169301690 KB Annotated Anodyne COC[C@]12CN(C=O)[C@H]3[C@@H]4[C@@H](OC)[C@@H]1[C@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@]4(OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1 ZINC000169301691 KB Annotated Anodyne COC[C@]12CN(C=O)[C@@H]3[C@H]4[C@@H](OC)[C@@H]1[C@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@]4(OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1 ZINC000169301692 KB Annotated Anodyne COC[C@]12CN(C=O)[C@H]3[C@H]4[C@@H](OC)[C@@H]1[C@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@]4(OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1 ZINC000169301693 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000169302112 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@@H](C)O)nn3)CC2)n1 ZINC000169302781 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@@H](C)O)nn3)CC2)n1 ZINC000169302782 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@H](C)O)nn3)CC2)n1 ZINC000169302784 KB Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)[C@@H](O)[C@H](C)O1 ZINC000169303549 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)[C@@H](O)[C@H](C)O1 ZINC000169303552 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)[C@@H](O)[C@H](C)O1 ZINC000169303554 KB Annotated Clean C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)c2C)NC1=O ZINC000169303661 KB Annotated Anodyne CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34[C@H]1[C@@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@]4(O)[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169304053 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000169304250 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169304689 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)n1 ZINC000169305519 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169306166 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169306167 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@H](N)CO)nn3)CC2)n1 ZINC000169306168 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)CO)nn3)CC2)n1 ZINC000169306170 KB Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000169309048 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1 ZINC000169310058 KB Annotated Mild CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169311438 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169311440 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1 ZINC000169311612 KB Annotated Mild CS[C@]12C(=O)N3[C@H]4Nc5ccccc5[C@]4(O)[C@@H](O)[C@@]3(SC)C(=O)N1[C@@H]1CC3=C(C(=O)[C@@]1(O)[C@H]2O)C(C)(C)[C@H](C)O3 ZINC000169312185 KB Annotated Mild CS[C@]12C(=O)N3[C@H]4Nc5ccccc5[C@]4(O)[C@@H](O)[C@@]3(SC)C(=O)N1[C@H]1CC3=C(C(=O)[C@@]1(O)[C@H]2O)C(C)(C)[C@H](C)O3 ZINC000169312187 KB Annotated Mild C[C@@H]1OC2=C(C(=O)[C@]3(O)[C@H](C2)N2C(=O)[C@@]45SS[C@@]2(C(=O)N4[C@H]2Nc4ccccc4[C@]2(O)[C@H]5O)[C@@H]3O)C1(C)C ZINC000169312197 KB Annotated Reactive CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169313054 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169313055 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@@H](C)O)nn3)CC2)n1 ZINC000169313185 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@H](C)O)nn3)CC2)n1 ZINC000169313186 KB Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169313891 KB Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169317108 KB Annotated Clean C=C1[C@@H]([C@@]2(C)[C@@H](CC(=O)O)OC[C@]3(C)OC(=O)C[C@@H]32)[C@@H](O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132 ZINC000169317302 KB Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](CC(=O)O)OC[C@]3(C)OC(=O)C[C@@H]32)[C@@H](O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132 ZINC000169317304 KB Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](CC(=O)O)OC[C@]3(C)OC(=O)C[C@@H]32)[C@@H](O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132 ZINC000169317306 KB Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](CC(=O)O)OC[C@]3(C)OC(=O)C[C@@H]32)[C@@H](O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132 ZINC000169317308 KB Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@]5(C)[C@H](C6=CCOC6=O)C[C@H](O)[C@]5(O)[C@@]4(C)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317748 KB Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]23CO[C@@H]4[C@@H](O)[C@]5(C)[C@@H]([C@]1(COC2=O)[C@@H]43)[C@](O)(C(=O)OC)O[C@@]51[C@H]2C[C@H]3[C@]4(C=CO[C@H]4O2)O[C@]31C ZINC000169317750 KB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC[C@@H]4CCCC[C@@H](CNC5=C(C)C(=O)C6=C(C5=O)[C@@H](COC(N)=O)[C@@]5(OC)[C@H]7N[C@H]7CN65)SS4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000169317962 KB Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC[C@@H]4CCCC[C@H](CNC5=C(C)C(=O)C6=C(C5=O)[C@@H](COC(N)=O)[C@@]5(OC)[C@H]7N[C@H]7CN65)SS4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000169317964 KB Annotated Reactive O=C(/C=C/c1c2ccccc2c(/C=C/C(=O)NC(CO)(CO)CO)c2ccccc12)NC(CO)(CO)CO ZINC000169321719 KB Annotated Bother NCc1ccc(C(=O)N[C@H](CCCN=C(N)N)C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N[C@H](CO)C(=O)N[C@@H]2CSc4ccccc4N(CC(=O)O)C2=O)CN3CCc2ccccc2)cc1 ZINC000169323332 KB Annotated Mild NCc1ccc(C(=O)N[C@H](CCCN=C(N)N)C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CSc4ccccc4N(CC(=O)O)C2=O)CN3CCc2ccccc2)cc1 ZINC000169323335 KB Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)[C@H](O)[C@H](C)O1 ZINC000169323857 KB Annotated Clean Cc1c2oc3c(C)ccc(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)[C@@H](C)O)c3nc-2c(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)[C@@H](C)O)c(N)c1=O ZINC000169324045 KB Annotated Bother CCCCCCCCCCCCCCc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)nn1 ZINC000169324046 KB Annotated Mild CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1c2nc3c(C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC)C(C)C)[C@@H](C)O)ccc(C)c3oc-2c(C)c(=O)c1N)[C@@H](C)O)C(C)C ZINC000169324056 KB Annotated Bother CCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O ZINC000169324058 KB Annotated Mild CCCCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O ZINC000169324062 KB Annotated Mild O=c1nc(NOCc2cccc(Br)c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169328381 KB Annotated Anodyne O=c1nc(NOCc2cccc(I)c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169328384 KB Annotated Anodyne O=c1nc(NOCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169328386 KB Annotated Anodyne O=c1nc(NOCc2ccc(I)cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169328388 KB Annotated Anodyne C#CCCC#Cc1cccc(CONc2ccn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)c1 ZINC000169328395 KB Annotated Mild CC(=O)NCCn1cc(CCO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(NOCc4ccccc4)nc3=O)[C@H](O)[C@@H]2O)nn1 ZINC000169328409 KB Annotated Anodyne CCCCCCCCCCCCCCCCS(=O)(=O)C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O ZINC000169329596 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1 ZINC000169330015 KB Annotated Mild C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000169330918 KB Annotated Clean O=C1CC[C@@H]2O[C@@H](O[C@@H]3CCCC[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@@H](Cc4ccccc4)C(=O)O)[C@H]3O1)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000169331997 KB Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169332492 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c(F)c2)[C@H](O)[C@H](C)O1 ZINC000169333082 KB Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@H]2C[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)C[C@H]2O[C@H](CC2CCCCC2)C(=O)O)O[C@@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000169334104 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169334419 KB Annotated Anodyne O=C1[C@H]2O[C@H](OC/C=C\CO[C@H]3O[C@H](C(=O)N(Cc4cnc5ccccc5n4)Cc4ccc(cc4)CN1Cc1cnc4ccccc4n1)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O ZINC000169335462 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169335630 KB Annotated Mild O=C[C@]1(/C=C\O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H]1O ZINC000169336071 KB Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2cc([N+](=O)[O-])ccc2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](C)O1 ZINC000169339098 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2cc(F)ccc2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](C)O1 ZINC000169339102 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c([N+](=O)[O-])c2)[C@H](O)[C@H](C)O1 ZINC000169339104 KB Annotated Clean C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000169339700 KB Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)[C@H](O)[C@H](C)O1 ZINC000169339743 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2cc(Cl)ccc2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](C)O1 ZINC000169339746 KB Annotated Clean O=c1nc(NOCCCCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340923 KB Annotated Anodyne O=c1nc(NOCCOc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340925 KB Annotated Anodyne O=c1nc(NOCCCc2cccc(F)c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340932 KB Annotated Anodyne O=c1nc(NOCCCc2ccc(F)cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340934 KB Annotated Anodyne O=c1nc(NOCCCc2cccc([N+](=O)[O-])c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340942 KB Annotated Bother O=c1nc(NOCCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340944 KB Annotated Bother COc1ccc(CCCONc2ccn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)cc1 ZINC000169340948 KB Annotated Anodyne O=c1nc(NOCCCc2ccsc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340955 KB Annotated Anodyne COc1ccc2c(c1)Oc1cc(O)ccc1/C2=C1\C=C/C(=N/c2nc(O)nc(OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H]3O)n2)C=C1C(=O)O ZINC000169340961 KB Annotated Mild COc1ccc2c(c1)Oc1cc(O)ccc1/C2=C1\C=C/C(=N/c2nc(O)nc(OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H]3O)n2)C=C1C(=O)O ZINC000169340963 KB Annotated Mild COc1ccc2c(c1)Oc1cc(O)ccc1/C2=C1\C=C/C(=N/c2nc(O)nc(OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H]3O)n2)C=C1C(=O)O ZINC000169340964 KB Annotated Mild C#CCCNC(=O)COc1ccc(CCCONc2ccn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)cc1 ZINC000169340965 KB Annotated Mild COc1ccc2c(c1)Oc1cc(O)ccc1/C2=C1\C=C/C(=N/c2nc(O)nc(OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H]3O)n2)C=C1C(=O)O ZINC000169340966 KB Annotated Mild COC[C@]12CN(C=O)[C@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169341595 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1 ZINC000169341985 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1 ZINC000169341987 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169343262 KB Annotated Mild Cn1cc(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c(=O)n(C)c1=O ZINC000169343439 KB Annotated Anodyne COC(=O)C[C@@H](C(=O)O)[C@@H]1c2c(C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2OC(=O)[C@@H]1O ZINC000169344770 KB Annotated Clean COC(=O)C[C@H](C(=O)O)[C@@H]1c2c(C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2OC(=O)[C@@H]1O ZINC000169344772 KB Annotated Clean COC(=O)C[C@@H](C(=O)O)[C@H]1c2c(C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2OC(=O)[C@@H]1O ZINC000169344773 KB Annotated Clean COC(=O)C[C@H](C(=O)O)[C@H]1c2c(C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2OC(=O)[C@@H]1O ZINC000169344775 KB Annotated Clean CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCOCCC/N=C4/C(=O)C5=C(C(O)=C4C)N4C[C@H]6N[C@@H]6[C@]4(OC)[C@@H]5COC(N)=O)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000169345305 KB Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCOCCC/N=C4/C(=O)C5=C(C(O)=C4C)N4C[C@@H]6N[C@@H]6[C@]4(OC)[C@@H]5COC(N)=O)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000169345306 KB Annotated Mild NC[C@@H](O)c1c2c(c(O)c(SC[C@@H](N)C(=O)O)c1SC[C@H](N)C(=O)O)N[C@H](C(=O)O)CS2 ZINC000169345849 KB Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)CCCCCC(=O)N1[C@H]2CN3C4=C(C(=O)C(=N)C(C)=C4O)[C@@H](COC(N)=O)[C@@]3(OC)[C@H]21 ZINC000169346045 KB Annotated Mild CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C ZINC000169346835 KB Annotated Clean CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O ZINC000169347589 KB Annotated Mild CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O ZINC000169347590 KB Annotated Mild CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)O)C[C@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O ZINC000169347591 KB Annotated Mild CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)O)C[C@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O 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C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1 ZINC000169354965 KB Annotated Mild C[C@@H]1CC[C@@H]2N(C[C@H]3[C@]4(O)C[C@@]56O[C@]7(O)[C@H](O)CC[C@]5(C)[C@H]7CC[C@H]6[C@]4(O)C[C@H](O)[C@]34[C@@]2(O)[C@]4(C)O)C1 ZINC000169355109 KB Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@]3(O)C[C@@]45O[C@]6(O)[C@H](O)CC[C@]4(C)[C@H]6CC[C@H]5[C@]3(O)C[C@H](O)[C@]13[C@@]2(O)[C@]3(C)O ZINC000169355110 KB Annotated Anodyne C[C@@H]1CC[C@H]2N(C[C@H]3[C@]4(O)C[C@@]56O[C@]7(O)[C@H](O)CC[C@]5(C)[C@H]7CC[C@H]6[C@]4(O)C[C@H](O)[C@]34[C@@]2(O)[C@]4(C)O)C1 ZINC000169355111 KB Annotated Anodyne C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@]3(O)C[C@@]45O[C@]6(O)[C@H](O)CC[C@]4(C)[C@H]6CC[C@H]5[C@]3(O)C[C@H](O)[C@]13[C@@]2(O)[C@]3(C)O ZINC000169355112 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169355581 KB Annotated Mild 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C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1 ZINC000169356149 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)n1 ZINC000169356157 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169356309 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169356340 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc([C@H](N)[C@@H](C)CC)nn3)CC2)n1 ZINC000169356341 KB Annotated Mild COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@H](O)[C@H](C)c4ccncc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000169356464 KB Annotated Anodyne C/C(Cl)=C\C(Cl)=C\C=C\C=C\C=C\C=C\C(O)=C1/C(=O)[C@H](CC(N)=O)N([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)C1=O ZINC000169357795 KB Annotated Mild C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H]1[C@]21CO1 ZINC000169358001 KB Annotated Anodyne C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H]1[C@]21CO1 ZINC000169358002 KB Annotated Anodyne C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]1[C@]21CO1 ZINC000169358003 KB Annotated Anodyne C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]1[C@]21CO1 ZINC000169358004 KB Annotated Anodyne CN1[C@H]2C[C@@H](C(=O)O)[C@@H]1[C@@H]1CC3=C(C(=O)C(SCCO)=C(SCCO)C3=O)[C@H](CO)N1[C@H]2C#N ZINC000169359228 KB Annotated Mild COC(=O)CNC(=O)[C@H](NC(=O)[C@H]1CSSCC/C=C\[C@@H](O)CC(=O)N[C@H](C)C(=O)N1)C(C)C ZINC000169359575 KB Annotated Reactive CCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O ZINC000169359837 KB Annotated Mild CCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O ZINC000169359838 KB Annotated Mild 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Annotated Clean CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000195871236 KB Annotated Mild C=C(NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O ZINC000195877894 KB Annotated Clean CC(=O)OC[C@@]1(O)[C@@H](OC(C)=O)C[C@@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000195893914 KB Annotated Anodyne O=C(Oc1c(O)cc(C(=O)Oc2c(O)cc(C(=O)O[C@@H]3C[C@](O)(C(=O)O)C[C@@H](O)[C@H]3O)cc2O)cc1O)c1cc(O)c(O)c(O)c1 ZINC000195905814 KB Annotated Clean Cc1cc(O)c2c(c1-c1c(C)cc3c(O)ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c3c1O)C(=O)C=CC2=O ZINC000195911392 KB Annotated Mild CC[C@H](C)[C@H](NC(=O)[C@H](O)CNC=O)C(=O)N[C@H]1CNC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)/C=C/c2csc(n2)[C@H](COC)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O ZINC000195917114 KB Annotated 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C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)CO)nn3)CC2)n1 ZINC000196260691 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000196262991 KB Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O ZINC000197202035 KB Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O ZINC000197202064 KB Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O ZINC000197202102 KB Annotated Mild 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CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO ZINC000198074473 KB Annotated Anodyne CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO ZINC000198074481 KB Annotated Anodyne CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO ZINC000198074716 KB Annotated Anodyne COC(=O)c1ccccc1NC(=O)[C@H](CC[S@](C)=O)NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C ZINC000198093240 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@@H](O)c2ccc(O)c(OC)c2)C(=O)O1 ZINC000198130888 KB Annotated Anodyne COC(=O)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2[C@@H]1[C@H](CC(=O)O)C(=O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000198280332 KB Annotated Clean CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)Cc1cc2c(OC[C@@H](O)C(C)(C)O)c3ccoc3cc2oc1=O ZINC000198860766 KB Annotated Anodyne Nc1ccn([C@@H]2O[C@H](C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3cccc4c3OCO4)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000199713513 KB Annotated Anodyne COc1ccccc1C(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)CC1 ZINC000199713543 KB Annotated Anodyne Cc1ccc2nc(CN(C)C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[nH]c2c1 ZINC000199714705 KB Annotated Anodyne Cc1ccc2nc(CN(C)C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@H](O)[C@@H]3O)[nH]c2c1 ZINC000199715369 KB Annotated Anodyne C[C@H]1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C\c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 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CC(C)[C@H]1NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)cc4N[C@H]3N2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O ZINC000200791191 KB Annotated Anodyne Cc1oc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)O ZINC000200849034 KB Annotated Anodyne in-vitro CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@H]2S(=O)(=O)C1(C)C ZINC000200929720 KB Annotated Anodyne NC1=N[C@H]2O[C@H]3N=C(N)N[C@@]3(O)[C@H]3[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](OS(=O)(=O)O)[C@]23N1 ZINC000201776620 KB Annotated Anodyne COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(COC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)[C@H]1O ZINC000205232173 KB Annotated Anodyne CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(C(=O)O)c2)B(O)O)c2ccc(O)cc2)C(=O)C1=O ZINC000205602685 KB Annotated Reactive Nc1nc(=O)c2ncn(COCCOC(=O)CCCC(=O)NCCC[Si]34OCCN(CCO3)CCO4)c2[nH]1 ZINC000205831499 KB Annotated Reactive C[C@H]1CN2C[C@H](C)O[Si](CCCNC(=O)CCC(=O)OCCOCn3cnc4c(=O)nc(N)[nH]c43)(O1)O[C@H](C)C2 ZINC000205845335 KB Annotated Reactive C[C@H]1CN2C[C@@H](C)O[Si](CCCNC(=O)CCC(=O)OCCOCn3cnc4c(=O)nc(N)[nH]c43)(O1)O[C@H](C)C2 ZINC000205845353 KB Annotated Reactive C[C@H]1CN2C[C@H](C)O[Si](CCCNC(=O)CCC(=O)OCCOCn3cnc4c(=O)nc(N)[nH]c43)(O1)O[C@@H](C)C2 ZINC000205845375 KB Annotated Reactive COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000205849907 KB Annotated Mild in-vitro NC1=NC(=N\CCS(=O)(=O)O)/C(=C\[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000209071211 KB Annotated Mild CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)[C@H](C)NCCC2OCC(C)(C)CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000209645129 KB Annotated Anodyne NC1=N[C@@H]2N(CCS(=O)(=O)O)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)C[C@]2(O)N1 ZINC000212046275 KB Annotated Anodyne O=C(NCCN(CCNC(=O)c1cc(O)c(O)c(O)c1)CCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000218542722 KB Annotated Clean 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C/C(=C/C(=O)N(O)CCC[C@H](N)C(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@H](N)C(=O)O)CCO ZINC000238739772 KB Annotated Anodyne O=C(O)C[C@@H](C1=C(O)[C@@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(C(=O)/C=C\c2ccc(O)cc2)=C1O)c1ccc(O)cc1 ZINC000238740299 KB Annotated Mild CO[C@H]1OC[C@H](O[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238740309 KB Annotated Anodyne CC(=O)O[C@H]1CO[C@H](O[C@H]2CO[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238740481 KB Annotated Anodyne C[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H]1O ZINC000238740776 KB Annotated Mild Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)c(CC(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2O)c1 ZINC000238740881 KB Annotated Anodyne CC(=O)O[C@H]1[C@H](OCC2=CO[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H]2CC[C@]3(O)CO)O[C@H](CO)[C@@H](O)[C@H]1OC(C)=O 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CC[C@H](N)C(=O)NC[C@@H]1C2=C(C[C@H]3[C@@H]4C5=C(C[C@H]([C@@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000238746241 KB Annotated Mild CN[C@H]1[C@H](C)O[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000238746419 KB Annotated Clean CC(C)=CC(=O)[C@]1(O)[C@H](O)C(C)(C)[C@@H](O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C ZINC000238746420 KB Annotated Mild CC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O ZINC000238746612 KB Annotated Anodyne COc1cc([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000238748236 KB Annotated Anodyne C[C@H]1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](COC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21 ZINC000238748424 KB Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238748441 KB Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C[C@@H](C)C(=O)O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000238748612 KB Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc4ccn(C)c4c3-c3cc4c(cc3CO)OCO4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000238748975 KB Annotated Anodyne C[C@@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21 ZINC000238749010 KB Annotated Anodyne COc1cc([C@H]2O[C@@H](O)[C@@H]3[C@@H](c4ccc(O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)ccc1O ZINC000238749314 KB Annotated Anodyne COc1cc(O)c2c(c1Cl)[C@](C)(O)[C@H]1C[C@@]3(O)[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O ZINC000238749344 KB Annotated Mild C[C@@H]1O[C@H](O[C@H]2CO[C@H](Oc3cc(O)cc(O)c3C(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 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COC(=O)C1=C2CC[C@@](C)(O)[C@@H]2[C@@H](O[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1OC ZINC000238751678 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2[C@@H](C(=O)O)[C@H]1Cc1c3[nH]c4ccccc4c3cc[n+]12 ZINC000238751828 KB Annotated Mild O=C(OC[C@@H]1O[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000238752306 KB Annotated Mild CC1=C(CC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C(=O)CC1 ZINC000238752551 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000238753008 KB Annotated Mild COc1cc2c(cc1[C@H]1COc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C1=O)OCO2 ZINC000238753105 KB Annotated Anodyne CC(C)(O)[C@@H]1COc2cc(O)c([C@H]3COc4c(c(O)cc(O)c4[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C3=O)cc21 ZINC000238753153 KB Annotated Anodyne COc1cc([C@@H](O[C@@H]2O[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O ZINC000238753389 KB Annotated Anodyne O=C(O[C@@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43 ZINC000238754154 KB Annotated Clean O=C1C=CC(O)(CC(=O)O[C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](O)[C@@H](O)[C@H]2OC(=O)CC2(O)C=CC(=O)C=C2)C=C1 ZINC000238754909 KB Annotated Mild C/C=C1/[C@H]2OC=C(C(=O)O)[C@H]1CC(=O)OC[C@@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238755156 KB Annotated Clean CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O ZINC000238755490 KB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](n3ccc(NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4)nc3=O)O[C@H]2C)[C@@H](O)[C@H](O)[C@@H]1N(C)C ZINC000238755577 KB Annotated Anodyne COC1=C(C)C(=O)C2=C(C[C@@H]3[C@@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@@H](OC)[C@H](CN3[C@H]2CNC(=O)C(C)=O)N4C)C1=O ZINC000238755943 KB Annotated Mild COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@@H]3O[C@H](OCCc4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)cc(OC)c1OC ZINC000238756262 KB Annotated Anodyne COc1cc(O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(OC)c(OC)c(OC)c(OC)c3oc2c1 ZINC000238756419 KB Annotated Bother CCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O ZINC000238756452 KB Annotated Anodyne C=C(C)[C@H]1NC(=O)[C@H]([C@H](O)c2cc(O)c(O)c(Cl)c2)N(C)C(=O)/C(=C\C(=O)O)NC(=O)/C(=C(/C)CC)NC(=O)[C@@H]2C=CCN2C(=O)[C@@H]([C@@](C)(O)CC)NC1=O ZINC000238756780 KB Annotated Mild CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(O[C@@]3(C)COC(C)=O)[C@@](C)(O)[C@@H](C(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000238756920 KB Annotated Anodyne COC[C@@H]1NC(=O)[C@@H]2C[C@H](Cl)CNN2C(=O)[C@H](C(C)(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@@H](O)CC(=O)O)NC1=O ZINC000238757245 KB Annotated Reactive COC(=O)[C@H](O)C[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(=O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O ZINC000238757401 KB Annotated Clean C[C@@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C\c3ccc(O)cc3)[C@H]12 ZINC000238757584 KB Annotated Reactive COc1cc2c(-c3ccc4c(c3)OCO4)c3c(c(O[C@@H]4OC[C@](O)(CO)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c2cc1O)COC3=O ZINC000238757853 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2OC[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000238758387 KB Annotated Mild COC(=O)[C@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 ZINC000238758449 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000238758530 KB Annotated Mild OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000238758603 KB Annotated Clean CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(O)cc3)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1 ZINC000238758621 KB Annotated Mild COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4cc(O)c5c(c4)C[C@@H](C)OC5=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1OC ZINC000238758773 KB Annotated Anodyne C=C[C@H]1[C@@H](O[C@@H]2O[C@@H](CO)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@]21O ZINC000238759033 KB Annotated Mild O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238759067 KB Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C[C@H](C)CO)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000238759099 KB Annotated Anodyne CO[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SCCO)[C@H](OC(=O)c2ccc(N)cc2O)[C@@H](O)[C@H]1O ZINC000238759635 KB Annotated Anodyne CO[C@H](C(=O)[C@H](O)[C@H](C)O)[C@H]1Cc2cc3c([C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)c(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O ZINC000238760140 KB Annotated Anodyne CO[C@H](C)[C@@H](NC(=O)[C@H]1CCCN1C)[C@H]1O[C@H](SCCOC(=O)c2ccccc2N)[C@H](O)[C@@H](O)[C@H]1O ZINC000238760397 KB Annotated Anodyne CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2OC(=O)/C=C\c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000238761495 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]2OC(=O)c2cccc(O)c2)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C ZINC000238761562 KB Annotated Anodyne CO[C@H]1OC[C@H](OC(C)=O)[C@@H](O[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O ZINC000238761649 KB Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@H]1[C@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@@H](CNC(=O)[C@@](C)(O)CC(C)=O)N3[C@H](C#N)[C@@H](C2)N1C ZINC000238762486 KB Annotated Mild COC1=CC(=O)C2=C(C1=O)[C@@H](O)[C@H]1O[C@@]3(Oc4c(cc5cc(C)oc(=O)c5c4O)[C@H](O)[C@H]3O)[C@H](O)C1=C2O ZINC000238762527 KB Annotated Mild CO[C@H](C(=O)[C@H](O)[C@H](C)O)[C@@H]1Cc2cc3c([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O ZINC000238762735 KB Annotated Anodyne CC1=C2C(=O)OC[C@@H](C(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H](OC(=O)[C@@H]4COC(=O)C5=C(C)CC[C@H]54)[C@@H]3O)[C@@H]2CC1 ZINC000238763020 KB Annotated Anodyne CC1=C2C(=O)OC[C@H](C(=O)O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](OC(=O)[C@H]4COC(=O)C5=C(C)CC[C@@H]54)[C@@H]3O)[C@H]2CC1 ZINC000238763064 KB Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@]23OC[C@H](OC(C)=O)[C@H]2OC(=O)[C@@]32OC(=O)C[C@@H]2c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000238763364 KB Annotated Anodyne CC1=C2C(=O)OC[C@H](C(=O)OC[C@@H]3O[C@@H](O)[C@@H](O)[C@H](OC(=O)[C@H]4COC(=O)C5=C(C)CC[C@@H]54)[C@@H]3O)[C@H]2CC1 ZINC000238763438 KB Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000238763448 KB Annotated Reactive O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)C2=Cc3cc(O)c(O)cc3[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C1 ZINC000238763631 KB Annotated Clean C[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H]1O ZINC000238763769 KB Annotated Mild CC(=O)NC1=N[C@@H]([C@@H]2[C@@H](c3c[nH]c(NC(C)=O)n3)[C@H](CNC(=O)c3ccc[nH]3)[C@H]2CNC(=O)c2ccc[nH]2)C(=O)N1 ZINC000238763920 KB Annotated Anodyne COC(=O)C1=C2CC[C@@]3(O)C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CC[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000238764267 KB Annotated Anodyne COc1cc(O)c2c(=O)c3c(O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)ccc3oc2c1 ZINC000238764404 KB Annotated Bother C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000238764418 KB Annotated Mild CC1=C2C(=O)OC[C@@H](C(=O)O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3OC(=O)[C@@H]3COC(=O)C4=C(C)CC[C@H]43)[C@@H]2CC1 ZINC000238764726 KB Annotated Anodyne O=C(OC[C@]12C(=O)O[C@@H]3C[C@H](O)[C@H]1C[C@@]32O[C@@H]1O[C@H](COc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238764791 KB Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]1(C)O ZINC000238764995 KB Annotated Anodyne COc1cc(C(=O)NC[C@]2(C)O[C@@]3(OC(=O)[C@H]2O)C(=O)N=C([C@H](C=O)C(C)=O)O[C@H]3[C@H](O)[C@H]2CN2C(C)=O)c2cccc(C)c2c1 ZINC000238765024 KB Annotated Mild CS(=O)(=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238765320 KB Annotated Mild COC(=O)C1=C2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]3(O)C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CCC1 ZINC000238766393 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000238766472 KB Annotated Mild COc1cc(O)c2c(=O)cc([C@@]3(O)C=C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4OC(C)=O)C=C3)oc2c1 ZINC000238766868 KB Annotated Anodyne O=C(OC[C@]12C(=O)O[C@@H]3C[C@@H](O)[C@H]1C[C@@]32O[C@@H]1O[C@H](COc2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238766908 KB Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000238767140 KB Annotated Clean O=C(O)C[C@@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc4c(c(O)c3O)OC(=O)[C@H]41)O[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O ZINC000238767861 KB Annotated Clean CC[C@H]1O[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@H]3C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)O[C@@H]2C(C)C)CC[C@@H]1CCC(C)C ZINC000238768084 KB Annotated Anodyne COc1cc(O)c2c(=O)cc([C@@]3(O)C=C[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 ZINC000238768253 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)cc(/C=C\c4ccc(O)cc4)c3)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000238769148 KB Annotated Anodyne O=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2O)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H]1O)c1ccccc1 ZINC000238769939 KB Annotated Mild N=C1NC(=O)[C@H]([C@H]2[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]23NC(=N)N[C@H]3O)N1 ZINC000238770105 KB Annotated Anodyne COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5CO)c(OC)c4)OC[C@]23O)ccc1O ZINC000238770167 KB Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](OC[C@@H]3O[C@H](Oc4cc(O)cc5oc6c(O)ccc(O)c6c(=O)c45)[C@@H](O)[C@H](O)[C@H]3O)OC[C@H](O)[C@H]2O)ccc1O ZINC000238770458 KB Annotated Bother CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@@H]1O ZINC000238772198 KB Annotated Anodyne COC(=O)[C@@H]1O[C@H](O[C@@H]2[C@H](C)O[C@H](OC)[C@@H]3OC(C)(C)O[C@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238772740 KB Annotated Anodyne COc1c(C)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2c1C(=O)c1ccc(O)cc1C2=O ZINC000238773205 KB Annotated Clean COc1cc([C@@H]2Oc3c(O)cc(/C=C/[C@H](CO)CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3C2=O)ccc1O ZINC000238773913 KB Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12 ZINC000238774242 KB Annotated Mild 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[C@@H]1O[C@H](COc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@@H](O)[C@H](O)[C@H]1O ZINC000238774262 KB Annotated Clean CC(=O)C1=C[C@]2(O[C@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@H](C)O3)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]2[C@@H](O)[C@H]1O ZINC000238774500 KB Annotated Mild CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O ZINC000238774587 KB Annotated Anodyne COC(=O)[C@H]1OC(=O)C[C@H](C(=O)O)[C@H]1c1c(C(=O)O[C@@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](CO)C[C@H]2O)cc(O)c(O)c1O ZINC000238774603 KB Annotated Clean CC[C@@H]1O[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@H]3C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N[C@H](C)C(=O)O[C@@H]2C(C)C)CC[C@H]1CCC(C)C ZINC000238774752 KB Annotated Anodyne O=C(O)C[C@@H](C1=C(O)[C@@](O)([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)C(C(=O)/C=C/c2ccc(O)cc2)=C1O)c1ccc(O)cc1 ZINC000238774768 KB Annotated Mild O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238774981 KB Annotated Clean COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/C(=O)OC[C@@]3(O)CO[C@@H](O[C@H]4[C@H](Oc5ccc(O)c(C(=O)O)c5)OC[C@@H](O)[C@@H]4O)[C@@H]3O)cc2OC)ccc1O ZINC000238775043 KB Annotated Anodyne C[C@H]1C[C@@H]2OC(=O)[C@]3(Oc4ccc(-c5ccc6c(c5O)C(=O)[C@@]5(O)[C@@H]7C[C@H](C)[C@@H](O)[C@@]5(O6)C(=O)O7)c(O)c4C(=O)[C@@]23O)[C@@H]1O ZINC000238775225 KB Annotated Anodyne COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1O[C@H](COC(=O)Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238775732 KB Annotated Anodyne COc1cc(C(=O)OC[C@]2(O)CO[C@H](OC[C@@H]3O[C@H](Oc4cc(O)c5c(c4)C[C@H](C)OC5=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc(OC)c1OC ZINC000238775964 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)C[C@@H]3CC4=C(C(=O)c5c(O)cccc5C4=O)[C@@H](O)[C@H]32)C[C@@H](N)[C@@H]1O ZINC000238776538 KB Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(/C=O)C[C@H](O)[C@@H]12 ZINC000238776626 KB Annotated Reactive COC(=O)c1c(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000238776794 KB Annotated Mild CC(=O)CCC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C ZINC000238776926 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccc(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)OC(=O)C[C@H]12 ZINC000238777449 KB Annotated Anodyne CS/C=C/C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](N(C)C)[C@@H](O)[C@@H]3O)[C@@H](C)O2)c(=O)n1 ZINC000238777535 KB Annotated Anodyne COc1ccc(-c2cc(=O)c3c(O)c([C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3o2)c([C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1 ZINC000238777799 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12 ZINC000238777816 KB Annotated Anodyne COC(=O)C1=C2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@]3(O)C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CCC1 ZINC000238777885 KB Annotated Anodyne CC(C)(O)[C@@H]1CC(=O)[C@@]2(C)[C@H](CC[C@@]3(C)[C@@H](C4=C[C@@H](O)OC4=O)OC(=O)[C@H]4O[C@]432)[C@@]12COC(=O)C[C@H]2O ZINC000238777931 KB Annotated Anodyne COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@]4(O)[C@H]6C[C@@H](C)[C@@H](O)[C@]4(O5)C(=O)O6)c(O)c3C(=O)[C@@]1(O)[C@@H](O)C[C@H](C)[C@@H]2O ZINC000238778108 KB Annotated Anodyne N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(COC(=O)c3ccccc3)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238779166 KB Annotated Mild O=C(O)C[C@@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc4c(c(O)c3O)OC(=O)[C@H]41)O[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](O)[C@H]2O ZINC000238779705 KB Annotated Clean O=C(OC[C@H]1O[C@H](C[C@@H](O)CO)[C@H](O)[C@H]1O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O ZINC000238780579 KB Annotated Clean COc1c(O[C@H]2OC[C@H](O)[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc2c1O/C(=C\c1ccc(O)c(O)c1)C2=O ZINC000238780675 KB Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\CO[C@H]3O[C@@H](COC(=O)Cc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)CC/C=C(/C=O)C[C@H](O)[C@@H]12 ZINC000238780676 KB Annotated Reactive COC(=O)C[C@H](C(=O)O)[C@H]1c2c(C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2OC(=O)[C@H]1O ZINC000238780992 KB Annotated Clean C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@@H]21 ZINC000238781017 KB Annotated Mild OC[C@@]1(O)O[C@@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)c(O)c3)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O ZINC000238781048 KB Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](C(=O)O)[C@@H]1Cc1c3[nH]c4ccccc4c3cc[n+]12 ZINC000238781351 KB Annotated Mild C[C@@H]1O[C@H](O[C@]23CO[C@H](c4ccc(O)c(O)c4)[C@@]2(O)CO[C@@H]3c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O ZINC000238781775 KB Annotated Clean O=C(C[C@@H](O)/C=C/c1ccccc1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000238781899 KB Annotated Anodyne N[C@@H](CCCC[C@H](CC[C@H](N)C(=O)O)c1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@H](N)C(=O)O)cc1CC[C@H](N)C(=O)O)C(=O)O ZINC000238782691 KB Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@](COC(C)=O)(OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O ZINC000238783050 KB Annotated Anodyne CC(C)CC(=O)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238783686 KB Annotated Anodyne CC(C)C[C@@H]1C(=O)N2C[C@@H](C)C[C@@H]2C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N2NCCC[C@H]2C(=O)N2NC[C@@H](O)C[C@H]2C(=O)N1C ZINC000238783819 KB Annotated Anodyne CCC[C@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C1=O ZINC000238784223 KB Annotated Reactive COC(=O)C[C@@H]1C[C@]23[C@H](C(=O)c4c(O)cccc4[C@]2(O)O1)[C@@H]([C@H](O)CC(=O)OC)[C@]1(O)C(=O)c2cccc(O)c2C(=O)[C@@]13O ZINC000238784234 KB Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C1\c2[nH]c3ccccc3c2C(=O)C(=O)N1C ZINC000238784288 KB Annotated Mild COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](OC[C@@H]3O[C@H](Oc4cc(O)cc5oc6c(OC)ccc(O)c6c(=O)c45)[C@@H](O)[C@H](O)[C@H]3O)OC[C@H](O)[C@H]2O)ccc1O ZINC000238784852 KB Annotated Bother COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(COC(=O)/C=C\c2cc(OC)c(O)c(OC)c2)[C@H]1O ZINC000238785428 KB Annotated Anodyne NC1=N[C@@]23[C@@H](N1)O[C@H]1NC(N)=N[C@@]1(O)[C@@H]2[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H]3O ZINC000238786512 KB Annotated Anodyne Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccccc1)CC2=O ZINC000238787097 KB Annotated Anodyne COc1cc(/C=C\C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4cc(=O)oc5cccc(C)c45)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O ZINC000238787241 KB Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4cc(=O)oc5cccc(C)c45)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O ZINC000238787242 KB Annotated Anodyne C/C=C1\[C@H]2OC=C(C(=O)O)[C@H]1CC(=O)OC[C@@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238787678 KB Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCC(=O)c4ccccc4NC(=O)[C@H]3C[C@H]21 ZINC000238788044 KB Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H](O)[C@@H](O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238788788 KB Annotated Anodyne C[C@H]1OC2=C(C(=O)[C@]3(O)[C@H](C2)N2C(=O)[C@]45SS[C@]2(C(=O)N4[C@@H]2Nc4ccccc4[C@]2(O)[C@@H]5O)[C@H]3O)C1(C)C ZINC000238788862 KB Annotated Reactive C[C@@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H]12 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CC(=O)OC[C@@]1(O)[C@@H](O)C[C@@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C\c3ccc(O)cc3)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000255191347 KB Annotated Anodyne CC(=O)OC[C@@]1(O)[C@@H](O)C[C@@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000255191348 KB Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C\c2ccc(O)cc2)[C@H]2C[C@H](O)[C@](O)(COC(C)=O)[C@@H]12 ZINC000255191419 KB Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H]2C[C@H](O)[C@](O)(COC(C)=O)[C@@H]12 ZINC000255191422 KB Annotated Anodyne C=C1C[C@@H](OC(=O)[C@H](O)Cc2ccc(O)cc2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255192180 KB Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@@]7(C)CC[C@@H](C(C)(C)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O7)[C@@H](O)C[C@@]4(C)[C@@H]6C[C@H](O)[C@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255192563 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]45C[C@@]46CC[C@@]4(C)[C@H]([C@@]7(C)CC[C@H](C(C)(C)O[C@H]8O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)O7)[C@@H](O)C[C@@]4(C)[C@H]6C[C@@H](O)[C@H]5C3(C)C)OC[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255192568 KB Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255193094 KB Annotated Mild C/C1=C\[C@@H]2[C@H](C[C@@H](O)/C(C)=C/[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]3(O)C1=O)C2(C)C ZINC000255193098 KB Annotated Mild C[C@@H]1O[C@H](O[C@H]2[C@H](CO)O[C@H](OC[C@@H]3O[C@H](OC(=O)[C@@]45CC[C@]6(C)C(=C[C@@H](O)[C@@H]7[C@@]8(C)CCC(=O)C(C)(C)[C@@H]8CC[C@]76C)[C@@H]4CC(C)(C)C(=O)C5)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255193393 KB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CC[C@]6(C)C(=C[C@@H](O)[C@@H]7[C@]6(C)CC[C@H]6C(C)(C)C(=O)CC[C@@]76C)[C@H]4CC(C)(C)C(=O)C5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255193394 KB Annotated Anodyne CC(=O)[C@H](C)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255193424 KB Annotated Anodyne CCCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc([C@@H]4CC(=O)NCCCN(C(=O)[C@@H](C)CC)C[C@H](OC(C)=O)CCN4)cc3)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255193428 KB Annotated Anodyne CC(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@H]1C3 ZINC000255193457 KB Annotated Anodyne C[C@H]([C@@H]1C[C@H](O)C(C)(C)O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255193476 KB Annotated Anodyne C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12COC(=O)[C@](C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000255194029 KB Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3=CC[C@]12C ZINC000255194311 KB Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)[C@@H]1O ZINC000255195769 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255195819 KB Annotated Anodyne C=C[C@](C)(CC/C=C(\C)C(=O)O[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@](C)(C=C)CCC=C(C)C)[C@@H](O)[C@H]1O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255195976 KB Annotated Mild C=C[C@@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@](C)(C=C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255195977 KB Annotated Mild C/C=C(/N=C=S)C(=O)O[C@H]1[C@H](COC(C)=O)O[C@H]([C@@]2(O)CC(=O)C(N)=C(C(=O)O)C2=O)[C@@H](O)[C@H]1O[C@@H]1C[C@@H](OC)[C@@](O)([C@@H](C)OC(=O)[C@H](C)CC)[C@H](C)O1 ZINC000255196239 KB Annotated Reactive CC(=O)O[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@@]4(C)CO)[C@@H]2CC[C@H](C3)[C@@]1(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255196689 KB Annotated Anodyne C/C=C(/N=C=S)C(=O)O[C@H]1[C@H](COC(=O)CC)O[C@H]([C@@]2(O)CC(=O)C(N)=C(C(=O)O)C2=O)[C@H](O)[C@@H]1O[C@@H]1C[C@H](OC)[C@](O)([C@@H](C)OC(=O)[C@H](C)CC)[C@@H](C)O1 ZINC000255197302 KB Annotated Reactive CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000255197315 KB Annotated Anodyne CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000255197316 KB Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3[C@H](O)[C@@H](O)[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255197410 KB Annotated Anodyne CC(C)=CCCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255197440 KB Annotated Anodyne C=C(CC[C@@]1(OC)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255197458 KB Annotated Mild CCCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc([C@@H]4CC(=O)NCCCN(C(=O)CCC)C[C@H](OC(C)=O)CCN4)cc3)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255197504 KB Annotated Anodyne C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255197676 KB Annotated Mild COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@@H](O)[C@@H]2C ZINC000255198715 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)[C@@H](O)[C@@H](O)[C@@H]12 ZINC000255198716 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@@H]2C ZINC000255198717 KB Annotated Anodyne C/C(=C\CO)CC/C=C(\C)C(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000255198731 KB Annotated Anodyne C/C(=C/CO)CC/C=C(\C)C(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000255198732 KB Annotated Anodyne C/C(=C/CO)CC/C=C(/C)C(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000255198733 KB Annotated Anodyne C/C(=C\CO)CC/C=C(\C)C(=O)OCC1=C[C@@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000255198734 KB Annotated Anodyne C/C(=C/CC/C(C)=C/CO)C(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000255198735 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](OC(=O)/C(C)=C/CC/C(C)=C/CO)C[C@H]21 ZINC000255198743 KB Annotated Mild C[C@@]1(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC[C@H](C(O)(CO)CO)CC3=CC[C@@H]12 ZINC000255199873 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 ZINC000255199914 KB Annotated Mild CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255200425 KB Annotated Anodyne CNCCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]3(C)C(=O)OC)[C@H]1C ZINC000255200689 KB Annotated Anodyne CC(=O)O[C@@H]1[C@@]23CC[C@@H]4C5=CC(=O)O[C@@H]5CC[C@@]4(C)[C@@H]2CC[C@H](C3)[C@]1(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255200691 KB Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@](O)([C@@H](O)C[C@@]3(O)[C@@H]4CC[C@H]5C(=O)[C@@H](O)CC[C@]5(C)[C@@]4(O)C[C@@]13O)[C@]2(C)O ZINC000255200722 KB Annotated Anodyne C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255200767 KB Annotated Mild 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CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)=C\C(=O)O[C@@H]1C[C@](C)(O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]21 ZINC000255201081 KB Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5CC=C(C(C)=O)[C@@]5(C)CC[C@@H]4[C@]32C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255201116 KB Annotated Mild COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3CN4[C@@H](Cc5c([nH]c6ccccc56)[C@@H]4C[C@H]12)C(=O)O3 ZINC000255201121 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]3CN4[C@@H](Cc5c([nH]c6ccccc56)[C@@H]4C[C@H]12)C(=O)O3 ZINC000255201122 KB Annotated Anodyne CO[C@H]1O[C@@H](OC[C@H](C)CCC2=C(C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255201162 KB Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255201216 KB Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@H]5O[C@H]5[C@@]5(O)C[C@H](O[C@H]6O[C@H](CO[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000255201217 KB Annotated Anodyne COC[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)Cc2c(OC)c(OC)c3c(c2[C@H]1c1ccc(OC)c(OC)c1)OCO3 ZINC000255201287 KB Annotated Anodyne C[C@H](CCC(=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C ZINC000255201310 KB Annotated Anodyne CC(C)[C@]1(O)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]21 ZINC000255201348 KB Annotated Anodyne COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@H]2OC(=O)[C@@H](O)[C@]45C[C@@]4([C@H](OC(=O)C(C)C)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)([C@]25O)[C@]13C ZINC000255201364 KB Annotated Anodyne C[C@H]1[C@H](C)CC[C@@]23CO[C@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]7O[C@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@H]13 ZINC000255201433 KB Annotated Anodyne C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13 ZINC000255201438 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000255201663 KB Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](OC(C)=O)C[C@]2(O)[C@@H]3CC[C@]3(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)C[C@]23O)[C@H]1O ZINC000255201684 KB Annotated Anodyne CC(C)=C[C@@H]1C[C@@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)CC[C@@]54C)[C@@]34CO[C@@]2(C4)O1 ZINC000255201808 KB Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255201810 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255201822 KB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@]2(OC(C)=O)[C@@H](O)[C@@H](OC(=O)C3=CN(C)C(=O)CC3)[C@@H]3OC(=O)[C@@H](C)[C@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@]2([C@H](OC(C)=O)[C@@H]14)[C@@]3(C)O ZINC000255201833 KB Annotated Anodyne COC(=O)C1=C[C@H](O)C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)C3=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C ZINC000255202020 KB Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@@H]34)O[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000255202075 KB Annotated Anodyne C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H]([C@H]1O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]2OC(=O)[C@H](O)Cc1ccc(O)cc1 ZINC000255202095 KB Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCc1c(C(=O)O)nc(C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C=C)c2[nH]c3ccccc3c12 ZINC000255202255 KB Annotated Mild C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CCc1c(C(=O)O)nc(C[C@H]2C(C(=O)OC)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C=C)c2[nH]c3ccccc3c12 ZINC000255202257 KB Annotated Mild CC1(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@]23OC[C@@]4(CC[C@@](C)(C=O)C[C@@H]42)[C@H](O)C[C@]31C ZINC000255202879 KB Annotated Mild CC1(C)[C@@H](O[C@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]23OC[C@@]4(CC[C@](C)(C=O)C[C@H]42)[C@H](O)C[C@]31C ZINC000255202881 KB Annotated Mild 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CO[C@H]1CO[C@H](O[C@@H]2[C@@H](OC[C@H](CC[C@@H](C)[C@@H]3[C@H](O)[C@@H](O)[C@@H]4[C@]5(O)C[C@H](O)[C@@H]6[C@@H](O)[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@H](CO)[C@H]2O)[C@@H](OC)[C@@H]1O ZINC000255207613 KB Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OC[C@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000255207614 KB Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255207640 KB Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C[C@H]3O ZINC000255208064 KB Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255208134 KB Annotated Anodyne C[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C=C3C[C@@H]4O[C@]45[C@@H]([C@H](O)C(=O)[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)C[C@H]2O)O1 ZINC000255208196 KB Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@H](OC)[C@H](O[C@H]2O[C@H](COC)[C@@H](OC)[C@H](O[C@H]3O[C@H](COC)[C@@H](OC)[C@H](OC)[C@@H]3OC)[C@@H]2OC)[C@H]1OC)[C@@H](COC)OC ZINC000255208510 KB Annotated Anodyne COC[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](O[C@H]2O[C@H](COC)[C@H](O[C@H]3O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC ZINC000255208519 KB Annotated Anodyne C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]3[C@H]2C)[C@H]1CCOC(C)=O ZINC000255208527 KB Annotated Mild CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255208690 KB Annotated Anodyne C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C/C=C1/C(=O)CO[C@H]1O ZINC000255208726 KB Annotated Mild CC(C)[C@](O)(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255208727 KB Annotated Anodyne COC(=O)/C=C/[C@]1(C)[C@H]2CC[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)OC(=O)[C@H]4O[C@]43[C@]2(C)[C@]2(O)OC(C)(C)C(=O)[C@@]21O ZINC000255208803 KB Annotated Anodyne COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12 ZINC000255208861 KB Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)OC[C@@H](O)[C@@H]1O ZINC000255208886 KB Annotated Anodyne COC(=O)[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2O[C@H]2C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@]3(O)CC[C@]21C ZINC000255208915 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)[C@H](OC(C)=O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21 ZINC000255208974 KB Annotated Mild C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(=O)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O)c1O ZINC000255208975 KB Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](CO)O[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](OC)[C@@H](O)/C3=C/C#N)[C@@H]2O)ccc1O ZINC000255209026 KB Annotated Reactive 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KB Annotated Anodyne CCC(=O)[C@H]1O[C@@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)[C@H](C)[C@H]1OC(C)=O ZINC000255209321 KB Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@@]56O[C@@]46CC[C@H]3[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255209327 KB Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@@]56O[C@@]46CC[C@H]3[C@H]2OC(C)=O)O[C@@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255209328 KB Annotated Anodyne CC(=O)O[C@@H]1[C@]2(O)[C@@H](OC(C)=O)[C@]3(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(O)[C@]34COC(=O)C[C@H]3[C@@]1(C)C[C@]24O ZINC000255209445 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@]2(C)CCC[C@@]3(C)[C@@H]2CC[C@]24C[C@H](CC[C@H]23)[C@@](O)(CO)C4)[C@H](O)[C@H](O)[C@H]1O ZINC000255209484 KB Annotated Anodyne CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000255209496 KB Annotated Anodyne CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@]12O ZINC000255209596 KB Annotated Mild CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@]12O ZINC000255209597 KB Annotated Mild C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3[C@H]2C)[C@H]1CC=O ZINC000255209622 KB Annotated Mild 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CC(=O)O[C@H]1[C@@H]2[C@@H](C(=O)[C@H](O)[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@H]2[C@@H](O)[C@@H]3[C@H]([C@H](C)C=C4OC(=O)[C@@](C)(O)[C@@]43C)[C@@]2(C)[C@H]1OC(C)=O ZINC000255213152 KB Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H](O)[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2[C@@H](O)[C@@H]3[C@H]([C@H](C)C=C4OC(=O)[C@@](C)(O)[C@@]43C)[C@@]2(C)[C@H]1OC(C)=O ZINC000255213153 KB Annotated Anodyne CC1(C)CC[C@@]2(C=O)[C@@H](C1)[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O ZINC000255213211 KB Annotated Mild in-vitro C[C@@]12[C@@H]3C[C@@]4(C)C(=O)O[C@H](c5ccoc5)C[C@@H]4[C@H]1CC[C@H](O)[C@]2(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O3 ZINC000255213259 KB Annotated Anodyne 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COC[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](O[C@H]2O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC ZINC000255213934 KB Annotated Anodyne COC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](O[C@H]2O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](OC)[C@@H](COC)OC ZINC000255213937 KB Annotated Anodyne CC(C)=CCC[C@@](O)(C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]3CC[C@]12C ZINC000255214106 KB Annotated Anodyne COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@H]2OC(=O)[C@@H](O)[C@]45C[C@@]4([C@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@](O)([C@]25O)[C@]13C ZINC000255214108 KB Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2O[C@@H]2C[C@@H](OC)[C@@H](OC)[C@@H](O)/C2=C/C#N)ccc1O ZINC000255214210 KB Annotated Reactive 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COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(OC)c5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc3o2)cc1 ZINC000255214288 KB Annotated Anodyne C=C1C[C@]23C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000255214452 KB Annotated Mild C=C1C[C@]23C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000255214453 KB Annotated Mild C/C=C(\C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3[C@H]2[C@]12CO[C@](O)(C(=O)OC)[C@H]2[C@](C)([C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2O[C@H](OC)C[C@]12O)[C@H]3O ZINC000255214458 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O1 ZINC000255214581 KB Annotated Clean COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C\c2ccc(O)c(O)c2)C(=O)O1 ZINC000255214582 KB Annotated Clean CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1[C@H](O)C(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O ZINC000255214670 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@H]1CCc1cnc(C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2C=C)c2[nH]c3ccccc3c12 ZINC000255214691 KB Annotated Mild CC(=O)[C@@H](C)CC[C@@]1(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C2[C@@H](O)C[C@@H]3[C@]4(C)CC[C@@H](O[C@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255214718 KB Annotated Anodyne C=C1[C@H]2O[C@H]2[C@H](O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@@H]3C)[C@@H]1OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000255214759 KB Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c5ccccc5)[C@H]4OC(C)=O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255214760 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=CC4=C6C[C@@](C)(CO)CC[C@]6(CO)[C@H](O)C[C@]45C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255214837 KB Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=CC4=C6C[C@](C)(CO)CC[C@]6(CO)[C@@H](O)C[C@]45C)C3(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255214840 KB Annotated Anodyne C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255215543 KB Annotated Mild CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](CO[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255215613 KB Annotated Anodyne C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)[C@@H]3O ZINC000255216437 KB Annotated Anodyne C/C(=C\[C@@H]1C[C@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C=O)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)[C@@H](O)O1)CO ZINC000255216983 KB Annotated Mild C=C1C[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255217966 KB Annotated Mild C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2C(=C)C[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]12 ZINC000255217967 KB Annotated Mild C[C@H](CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255217974 KB Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H]2C[C@H](OC(C)=O)[C@](O)(COC(C)=O)[C@@H]12 ZINC000255218101 KB Annotated Anodyne COc1cc(/C=C\CC(=O)O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@@H]2CO)ccc1O ZINC000255218112 KB Annotated Anodyne COc1cc(/C=C/CC(=O)O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@@H]2CO)ccc1O ZINC000255218113 KB Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255218132 KB Annotated Anodyne CCC(=O)N1CCCNC(=O)C[C@@H](c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]3O)cc2)NCC[C@@H](OC(C)=O)C1 ZINC000255218197 KB Annotated Anodyne CO[C@H]1OC[C@@H](O[C@H]2OC[C@H](OC)[C@@H](OC)[C@H]2O[C@@H]2OC[C@H](OC)[C@@H](OC)[C@@H]2OC)[C@H](OC)[C@@H]1OC ZINC000255218212 KB Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@]3(C)[C@H](O)C[C@]12C ZINC000255218221 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@H]12 ZINC000255218227 KB Annotated Anodyne C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21 ZINC000255218380 KB Annotated Anodyne C/C=C1/[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@@H]21 ZINC000255218382 KB Annotated Anodyne O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H]3CN4CCc5c([nH]c6ccccc56)[C@]4(C[C@@H]12)O3 ZINC000255218503 KB Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000255218505 KB Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](O)[C@H](OC(C)=O)[C@@H]2O ZINC000255218568 KB Annotated Reactive C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000255218571 KB Annotated Mild C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000255218573 KB Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O[C@@H](CCC)CCCCCCC[C@H](O)CC(=O)OC)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000255218776 KB Annotated Anodyne C[C@@H](C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(C)CC[C@H]4C(=CC(=O)[C@@]5(C)C[C@@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)[C@@]3(C)CC[C@]12C ZINC000255218892 KB Annotated Mild CC(=O)OCC1=C[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@@](C)(O)[C@H](O)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@@H]1O ZINC000255218934 KB Annotated Anodyne C=C[C@@](C)(CC[C@H](O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255218965 KB Annotated Mild C=C[C@@](C)(CC[C@H](O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255218966 KB Annotated Mild C[C@H](CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255219000 KB Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000255219001 KB Annotated Anodyne CCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc([C@@H]4CC(=O)NCCCN(C(=O)[C@@H](C)CC)C[C@H](OC(C)=O)CCN4)cc3)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255219026 KB Annotated Anodyne CC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@]12C(=O)[C@H](CC[C@@]4(O)C(=O)[C@@]56[C@@H](CC[C@@H]4[C@H]5O)[C@@]45CO[C@]6(O)[C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@H](CC[C@@H]31)[C@H]2O ZINC000255219246 KB Annotated Anodyne CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 ZINC000255219257 KB Annotated Anodyne COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](O[C@H](C)CC[C@]4(O)[C@H](C)C[C@H](O)CC4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O ZINC000255219323 KB Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255219374 KB Annotated Anodyne C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 ZINC000255219409 KB Annotated Mild CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@H](C)C(=O)N3NC[C@H](O)C[C@@H]3C(=O)N3CC[C@@](C)(O)[C@H]3C(=O)N(O)[C@@H](C(C)C)C(=O)O[C@H]2C(C)C)O[C@@H]1CC ZINC000255219545 KB Annotated Anodyne C=C(C)C(=O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]12C ZINC000255219589 KB Annotated Mild CC(=O)OC[C@]12[C@H](O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000255219625 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255219626 KB Annotated Anodyne C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C\c3ccc(O)cc3)[C@@H]21 ZINC000255219649 KB Annotated Anodyne C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21 ZINC000255219650 KB Annotated Anodyne C[C@]1(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@](O)(CO)[C@H]3O ZINC000255219675 KB Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255219678 KB Annotated Anodyne COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@@H](O)[C@]24OC(=O)C[C@@H]2[C@](C)([C@@H](OC(C)=O)c2ccoc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@]13C ZINC000255219685 KB Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255219707 KB Annotated Anodyne COc1cc(C(=O)O[C@@H]2[C@@H](O)[C@@H]3C[C@@H]4OC[C@]2(O)[C@H]3[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)O4)ccc1O ZINC000255219724 KB Annotated Anodyne CCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O)O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255219740 KB Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255220042 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255220095 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255220096 KB Annotated Anodyne C=C(C)[C@@H]1CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](CC[C@]43C)C(C)(C)O[C@@H]5CC(=O)OC)[C@@H]12 ZINC000255220231 KB Annotated Mild C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)OC)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000255220232 KB Annotated Mild CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000255220281 KB Annotated Anodyne COC(=O)[C@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@H]2OC(=O)C[C@@H]4[C@](C)([C@@H](OC(C)=O)c5ccoc5)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)([C@]24O)[C@]13C ZINC000255220294 KB Annotated Anodyne O=C(OC[C@@]12[C@@H]3O[C@H]4C[C@@](O)(O3)[C@@H]1C[C@]42O[C@@H]1O[C@H](COc2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000255220328 KB Annotated Clean CC[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](NC(C)=O)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)OC)C[C@H](O)C[C@@H](O)[C@@H](O)/C=C/C(=O)O[C@@H]1C ZINC000255220338 KB Annotated Anodyne CC(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255220363 KB Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255220381 KB Annotated Anodyne 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)C[C@H](O)[C@@H](C(C)(C)O)O6)CC[C@]45C)[C@]3(C)CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255226352 KB Annotated Anodyne CC(=O)CCC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C ZINC000255226382 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C[C@@H]4C(=CC[C@H]5[C@]6(C)C[C@H]7O[C@@H]([C@H](O)C(C)(C)O)C[C@](C)(O)[C@@H]7[C@@]6(C)CC(=O)[C@]54C)C(C)(C)C3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255226418 KB Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C=O)[C@@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1 ZINC000255226433 KB Annotated Mild 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CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2CC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255228603 KB Annotated Mild CC(=O)O[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@@]4(C)C=O)[C@@H]2CC[C@H](C3)[C@@]1(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255228819 KB Annotated Mild C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255229359 KB Annotated Anodyne C[C@@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2OC[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4C(C)(C)[C@@H](O)C[C@@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255229367 KB Annotated Anodyne C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@]1(C)CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000255229934 KB Annotated Reactive 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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@H](O)[C@H]([C@H](C)[C@H]3CC(C)=C(CO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O3)[C@@]12C ZINC000255231218 KB Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@H](O)[C@H]([C@H](C)[C@H]3CC(C)=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O3)[C@@]12C ZINC000255231220 KB Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC ZINC000255231242 KB Annotated Anodyne C=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@H]1C3 ZINC000255231763 KB Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255231776 KB Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4CC[C@]3(C2)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255231780 KB Annotated Mild O=C(O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3[C@H]3CO[C@@H]1O[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]23 ZINC000255231824 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@H]4[C@H]5CC[C@H]6[C@@H](C[C@H](O)[C@H]7[C@@H](C(C)(C)O)CC[C@H]67)[C@@H]5C[C@H](O)[C@@H]4C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255231905 KB Annotated Anodyne C/C(=C/C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@](C)(CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255232814 KB Annotated Anodyne C/C(=C/C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255232827 KB Annotated Anodyne CC[C@H](C(C)C)[C@@H](O)C[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255232880 KB Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@H](CO)O[C@H](OC[C@@H]3O[C@H](OC(=O)[C@@]45CC[C@]6(C)C(=C[C@@H](O)[C@@H]7[C@@]8(C)CC[C@@H](O)C(C)(C)[C@H]8CC[C@]76C)[C@@H]4CC(C)(C)C(=O)C5)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255233565 KB Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@H](CO)O[C@H](OC[C@@H]3O[C@H](OC(=O)[C@@]45CC[C@@]6(C)C(=C[C@H](O)[C@@H]7[C@]6(C)CC[C@H]6C(C)(C)[C@H](O)CC[C@@]76C)[C@H]4CC(C)(C)C(=O)C5)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255233575 KB Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(OC)c3)cc2OC)cc(OC)c1O ZINC000255233651 KB Annotated Anodyne CC1(C)O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)C[C@H](O)[C@H]1O ZINC000255234218 KB Annotated Anodyne CC1(C)O[C@@](C)([C@H]2CC[C@]3(C)[C@H]2[C@@H](O)C[C@@H]2[C@]3(C)CC[C@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)CC[C@]23C)C[C@H](O)[C@@H]1O ZINC000255234222 KB Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6OC(=O)C(=O)[C@]6(O)CO)[C@](O)(C(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000255234262 KB Annotated Mild C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CC)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C ZINC000255234586 KB Annotated Anodyne CC1=CCC[C@@H]2[C@]1(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@H](C)[C@@]2(C)CC/C(=C/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO ZINC000255234896 KB Annotated Anodyne C[C@]12CC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255235209 KB Annotated Anodyne C[C@]12CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255235211 KB Annotated Anodyne CO[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@H]1[C@H]2CCC2=C[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)CC[C@@]21C=O ZINC000255235355 KB Annotated Mild C=C1CC[C@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 ZINC000255235585 KB Annotated Mild CC(C)[C@](O)(CO)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255235862 KB Annotated Anodyne CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@H](OC(=O)c6ccccc6)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C ZINC000255235933 KB Annotated Anodyne 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Annotated Anodyne CC(=O)OC[C@]1(C)O[C@]23[C@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)O ZINC000255237865 KB Annotated Anodyne CC(=O)OC[C@@]1(C)O[C@@]23[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)O ZINC000255237868 KB Annotated Anodyne CO[C@]12O[C@@H]3C[C@@]4(C)C(=C[C@H]3O[C@H](O[C@@H](C)[C@H]1O)[C@H]2O)[C@H](O)C[C@]1(O)[C@@H]4[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255238667 KB Annotated Anodyne CO[C@]12O[C@@H]3C[C@@]4(C)C(=C[C@H]3O[C@H](O[C@@H](C)[C@H]1O)[C@H]2O)[C@H](O)C[C@]1(O)[C@H]4[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255238699 KB Annotated Anodyne C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3[C@H]2C)[C@H]1CCOC(C)=O ZINC000255240500 KB Annotated Mild 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C[C@H](/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CCO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O ZINC000255242479 KB Annotated Anodyne CO[C@@H](CC(=O)O)[C@H](O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)[C@@H](C)O ZINC000255242915 KB Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1OC ZINC000255243137 KB Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC ZINC000255243141 KB Annotated Anodyne CC(=O)O[C@@H]1[C@@]23CC[C@@H]4C5=CC(=O)O[C@@H]5CC[C@@]4(C)[C@@H]2CC[C@H](C3)[C@@]1(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255243163 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](O)C[C@H]12 ZINC000255243515 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 ZINC000255243520 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](O)C[C@H]12 ZINC000255243525 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](O)C[C@H]12 ZINC000255243528 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 ZINC000255243530 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)O[C@H](O)C[C@H]12 ZINC000255243534 KB Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C(=O)[C@H](O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000255243940 KB Annotated Anodyne CC(=O)OC(C)(C)CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C ZINC000255244077 KB Annotated Mild COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000255245000 KB Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255245311 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@H]3[C@@H]([C@]5(C)C[C@H](O)[C@@H](C(C)(C)O)O5)CC[C@]34C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255245808 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@H]3[C@@H]([C@]5(C)C[C@H](O)[C@@H](C(C)(C)O)O5)CC[C@]34C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255245809 KB Annotated Anodyne C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/Cc4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000255245835 KB Annotated Clean C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@@H]4C[C@H](C5=CC(=O)OC5)O[C@H](O)[C@H]4CC[C@H]3C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255246551 KB Annotated Anodyne CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1C ZINC000255246560 KB Annotated Mild C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000255246691 KB Annotated Mild CO[C@H]1[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)/C=C/C=C/C=C/C=C/C=C(Cl)/C=C(/C)Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O ZINC000255246737 KB Annotated Mild C[C@@H]1CC[C@]2(C)C(C(=O)O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1 ZINC000255247127 KB Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](OC)[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H](OC)[C@H]2OC)[C@@H](OC)[C@H](OC)[C@H]1OC)OC ZINC000255247161 KB Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255247873 KB Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[C@H](O)C3 ZINC000255248342 KB Annotated Mild COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@]1(O)C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255248486 KB Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5C6=C(CC[C@@H]5[C@]43C)[C@@H]3[C@@H](O[C@@]4(OC[C@H](C)[C@H](O)[C@@H]4O)[C@H]3CO)C6=O)OC[C@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255248670 KB Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@H](O)[C@@H]2O ZINC000255248700 KB Annotated Mild C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255248835 KB Annotated Mild CC(C)[C@@](O)(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(C(=O)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)C[C@H](O)[C@]45C[C@]35CC[C@]12C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255248867 KB Annotated Anodyne CC(C)[C@@](O)(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255248869 KB Annotated Anodyne CC(C)[C@@](O)(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255248871 KB Annotated Anodyne C[C@H]1CO[C@@]2(C[C@@H]3C[C@@H]4[C@@H]5CC=C6C[C@@H](O)C[C@H](O[C@H]7OC[C@H](O)[C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@]6(C)[C@H]5CC[C@@]4(C)[C@@H]3[C@H]2C)[C@@H](O)[C@@H]1O ZINC000255248882 KB Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)[C@H]1OC)[C@@H](COC)OC ZINC000255248932 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H]1c3[nH]c4ccccc4c3CC[N@@+]1([O-])[C@@H]2CO ZINC000255249259 KB Annotated Bother C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)[C@]67C(=O)O[C@@](C)([C@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)[C@H]5CC[C@H]4C3(C)C)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255249783 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255249795 KB Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@@]35OC[C@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]45C)[C@]2(C)CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255249798 KB Annotated Anodyne C[C@@]1(C=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@H]2CC=C2[C@H]3C[C@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H](O)C[C@]21C ZINC000255250196 KB Annotated Mild C=C1[C@H]2C[C@H](O)[C@@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C2)[C@@H]1O ZINC000255250571 KB Annotated Mild CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255251245 KB Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1 ZINC000255251675 KB Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C[C@H](O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000255251775 KB Annotated Anodyne C=C1C[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255252290 KB Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@]7(C)CC[C@H](C(C)(C)O)O7)[C@@H](O)C[C@@]4(C)[C@@H]6C[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255253436 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@@]7(C)CC[C@@H](C(C)(C)O)O7)[C@@H](O)C[C@@]4(C)[C@@H]6C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255253437 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H]2CC[C@]34C[C@]35CC[C@@]3(C)[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255253438 KB Annotated Anodyne CC1(C)[C@H](O)CC[C@]2(C)[C@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@H]2[C@H]([C@]3(C)CC[C@H]([C@@](C)(O)CO)O3)CC[C@]21C ZINC000255253531 KB Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]3(C)CC[C@@H]([C@@](C)(O)CO)O3)CC[C@]21C ZINC000255253533 KB Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1[C@H](O)C3 ZINC000255253564 KB Annotated Mild CC(C)[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@](C)([C@H]2[C@H](O)C[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255253624 KB Annotated Anodyne C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000255254034 KB Annotated Mild C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000255254037 KB Annotated Mild C[C@@H](O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(COC(=O)c3ccc(O)cc3)[C@H]2O)CC1(C)C ZINC000255254542 KB Annotated Anodyne C=C(C)[C@@H](O)[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255254544 KB Annotated Mild CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255254560 KB Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255254864 KB Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255254867 KB Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255254869 KB Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4[C@@H](O)C[C@H](O[C@@H]5[C@@H](C)OC(=O)C[C@H]5OC)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)[C@@H]1O ZINC000255255312 KB Annotated Anodyne CO[C@H]1CC(=O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](OC)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255255316 KB Annotated Anodyne CO[C@@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)C[C@@H](O[C@@H]4[C@@H](C)OC(=O)C[C@H]4OC)O[C@@H]3C)C[C@H]2O)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1O ZINC000255255319 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)[C@H](OC(=O)/C=C\c2ccccc2)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O ZINC000255255858 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)[C@H](OC(=O)/C=C\c2ccccc2)[C@H](OC(=O)/C=C\c2ccccc2)[C@H]1O ZINC000255255861 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)/C=C\c2ccccc2)[C@H]1O ZINC000255255863 KB Annotated Anodyne C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@@]4(C)[C@]2(O)[C@@H](O)C[C@@H]1C3 ZINC000255255901 KB Annotated Mild C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@@]4(C)[C@]2(O)[C@@H](O)C[C@@H]1C3 ZINC000255255904 KB Annotated Mild C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc([C@@H]4CC(=O)NCCCN(C(=O)[C@@H](C)CC)C[C@H](OC(C)=O)CCN4)cc3)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255256305 KB Annotated Anodyne C[C@H]([C@H](O)CCC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255256589 KB Annotated Anodyne CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255256804 KB Annotated Anodyne C=C[C@](C)(CC/C=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)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255257466 KB Annotated Mild CO[C@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@@](C)(CO)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@H]12 ZINC000255257495 KB Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255257499 KB Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255257502 KB Annotated Anodyne CO[C@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255257503 KB Annotated Anodyne COc1ccc(-c2cc(=O)c3c(O)c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1C1=C[C@H](OC(C)=O)CC1(C)C ZINC000255257866 KB Annotated Clean CC(=O)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000255257867 KB Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)[C@@H]12 ZINC000255258125 KB Annotated Anodyne CO[C@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@]2(C)[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@@H](O)[C@]3(C)[C@H]12 ZINC000255258126 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3cccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21 ZINC000255258136 KB Annotated Mild C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(=O)c2cccc(O)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O)c1O ZINC000255258137 KB Annotated Mild C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4[C@H](O)C(=O)[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000255258149 KB Annotated Mild C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4[C@H](O)C(=O)[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000255258151 KB Annotated Mild CC(C)(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H]1CO[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O)[C@H]5C(C)(C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]56C[C@]46CC[C@@]23C)C1 ZINC000255258277 KB Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CO[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)C1 ZINC000255258278 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000255258281 KB Annotated Anodyne C[C@H](CCC(=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C ZINC000255258439 KB Annotated Anodyne CC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255258811 KB Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=CC[C@@]5(C)[C@@H]([C@@H](O)C[C@@H]5[C@H](C)CC[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)C(C)C)[C@]4(O)C[C@@H](O)[C@H]3[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000255259246 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@](C)(O)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000255259296 KB Annotated Anodyne COC[C@@]1(C[C@H]2C(=O)[C@@]34[C@@H](C(=O)[C@H](O)[C@@H]2[C@H]3O)[C@]2(C)CCC[C@](C)(CO)[C@H]2C[C@H]4O)C(=O)[C@@]23[C@@H](C(=O)[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O ZINC000255259355 KB Annotated Anodyne COC[C@@]1(C[C@@H]2C(=O)[C@@]34[C@@H](C(=O)[C@H](O)[C@@H]2[C@H]3O)[C@]2(C)CCC[C@](C)(CO)[C@H]2C[C@H]4O)C(=O)[C@@]23[C@@H](C(=O)[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O ZINC000255259356 KB Annotated Anodyne C=C1CC[C@@H]2[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@]2(C)[C@H]1CC(=O)c1ccoc1 ZINC000255259405 KB Annotated Mild CO[C@@H]1[C@H](O[C@@H]2[C@H](OCC[C@@H](C)/C=C/[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@]5(O)C[C@H](O)[C@H]6[C@@H](O)[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)OC[C@@H](O)[C@H]2O)OC[C@@H](O)[C@H]1O ZINC000255259410 KB Annotated Anodyne C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O ZINC000255259453 KB Annotated Mild C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CC)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255259478 KB Annotated Mild C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@@]2(O)[C@@H]51)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2CC[C@H]4C3=O ZINC000255259633 KB Annotated Anodyne C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@@](C)(O)[C@]2(O)[C@H]51)C[C@@]12OC(=O)C[C@@H]1O[C@](C)(CO)[C@H]2CC[C@@H]4C3=O ZINC000255259634 KB Annotated Anodyne C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1C[C@@](C)(O)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21 ZINC000255259704 KB Annotated Anodyne CCN1C[C@]2(COC)[C@H](O)[C@H](O)[C@H](OC)[C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255259719 KB Annotated Anodyne CCN1C[C@]2(COC)[C@H](O)[C@@H](O)[C@H](OC)[C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255259720 KB Annotated Anodyne COc1ccc([C@@H]2C[C@H]3O[C@H]4[C@H](Oc5c6c(c(C)c(c53)O2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC6)O[C@H](CO)[C@@H](O)[C@@H]4O)cc1 ZINC000255259876 KB Annotated Anodyne C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@H]2C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C3 ZINC000255259991 KB Annotated Mild COC[C@]12CN(C)[C@@H]3[C@@H]4[C@@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255259993 KB Annotated Anodyne C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255260026 KB Annotated Anodyne COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O ZINC000255260057 KB Annotated Anodyne COc1ccc(CCO[C@@H]2O[C@@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)cc1O ZINC000255260058 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255260072 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000255260073 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255260074 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255260075 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255260076 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C ZINC000255260077 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000255260078 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255260081 KB Annotated Anodyne COC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3[C@H](C)O[C@H](OC)[C@@H](OC)[C@@H]3OC)O[C@H](COC)[C@@H](OC)[C@@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC ZINC000255260126 KB Annotated Anodyne COC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3[C@H](C)O[C@@H](OC)[C@@H](OC)[C@@H]3OC)O[C@H](COC)[C@@H](OC)[C@@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC ZINC000255260127 KB Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255260137 KB Annotated Anodyne CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34[C@H]1[C@H]([C@H](OC)[C@H]23)[C@]1(OC)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@]4(O)[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255260191 KB Annotated Anodyne C=C1[C@H](OC(C)=O)[C@H](O)[C@@H](O)C(C)(C)[C@H]2O[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](O)[C@@H]2[C@@H]1O ZINC000255260469 KB Annotated Mild C=C(C)[C@H](CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255260470 KB Annotated Reactive C=C(C)[C@H](CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]12C)OO ZINC000255260471 KB Annotated Reactive 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C=C1CC(=O)[C@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255260752 KB Annotated Mild CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)CO)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]21CO1 ZINC000255260755 KB Annotated Anodyne CCC[C@]1(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2Cc3cc4c(OC)c(OC)c5c6c(oc5c4c(O)c3C(=O)[C@@]21O)C(=O)c1c(O)c2c(c(O)c1C6=O)C(=O)[C@@]1(O)[C@H]3[C@@H]2O[C@]1(CCC)[C@@H](O)[C@@H](O)[C@H]3O ZINC000255260796 KB Annotated Clean COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C ZINC000255260821 KB Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@](C)(C/C=C/C(C)(C)OO)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O 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CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000255260895 KB Annotated Anodyne CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255260900 KB Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C)OO ZINC000255260901 KB Annotated Reactive C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3[C@H]2C)[C@H]1CC(OC)OC ZINC000255261011 KB Annotated Mild 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CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@@]3(C)CO)[C@H]12 ZINC000255261692 KB Annotated Anodyne C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@H](OC(=O)[C@H](O)C(C)C)CC/C(=C\O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O ZINC000255261693 KB Annotated Mild C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@H](OC(=O)[C@H](O)C(C)C)CC/C(=C\O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]2[C@H]1O ZINC000255261694 KB Annotated Mild CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@H]3O[C@]321 ZINC000255261756 KB Annotated Anodyne COC[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1O[C@H](COC)[C@H](OC)[C@H](O[C@@H]2O[C@H](COC)[C@H](OC)[C@H]2OC)[C@H]1OC)[C@@H](COC)OC ZINC000255261787 KB Annotated Anodyne C/C=C1/[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC[C@H](C)[C@]3(O)CC[C@H](C)[C@H]3COC(=O)C[C@H]21 ZINC000255261838 KB Annotated Anodyne C[C@H]1/C=C/C=C/C=C/C=C/[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@@H](O)/C=C/C(=O)O[C@H]1C)C[C@@H](O)[C@@H]2C(=O)O ZINC000255261839 KB Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2/C=C/C=C/C=C/C=C/[C@@H](C)[C@@H](C)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)[C@@H](O)[C@H](N)[C@H]1O ZINC000255261840 KB Annotated Anodyne C=C(CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255261864 KB Annotated Mild CC[C@H](C)C(=O)N1CCCNC(=O)C[C@@H](c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)cc2)NCC[C@@H](O)C1 ZINC000255261904 KB Annotated Anodyne 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CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255262398 KB Annotated Anodyne C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO[C@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](OC)[C@H](O)[C@H]1O ZINC000255262425 KB Annotated Mild COC(=O)C1=C(O)CC[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@]3(O)C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@]12C ZINC000255262475 KB Annotated Anodyne CC(C)[C@](O)(CC[C@@H](CO)[C@H]1[C@@H](O)C[C@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255262531 KB Annotated Anodyne CC(C)[C@](O)(CC[C@@H](CO)[C@H]1[C@H](O)C[C@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255262532 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)CC[C@]21CO ZINC000255262537 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262575 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262576 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262577 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262578 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262579 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262580 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262581 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255262582 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000255262583 KB Annotated Anodyne CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255262621 KB Annotated Anodyne CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255262622 KB Annotated Anodyne CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000255262690 KB Annotated Anodyne C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6C[C@H](O)[C@H]5[C@@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@@]2(C)O ZINC000255262742 KB Annotated Anodyne CC1=C(CC[C@H](C)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000255262783 KB Annotated Anodyne CC1=C(CC[C@@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]12 ZINC000255262784 KB Annotated Anodyne CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000255262785 KB Annotated Anodyne CC1=C(CC[C@@H](C)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000255262786 KB Annotated Anodyne CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4C[C@H](O)[C@@H](C)[C@H]4C[C@@]2(CO)[C@]13C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255262877 KB Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](C5=CCOC5=O)O[C@@H](O)[C@@H]4CC[C@H]3C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255262961 KB Annotated Anodyne CC(C)=CC[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]2O)[C@](C)(O)[C@@H]1CC3 ZINC000255263195 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]12C ZINC000255263221 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255263223 KB Annotated Anodyne CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2[C@@]2(O)[C@H](C)O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H](O)[C@H]3O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@@H]2O ZINC000255263320 KB Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4C=CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12 ZINC000255263460 KB Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2C=CC[C@]21C ZINC000255263461 KB Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3cccc(O)c3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000255263570 KB Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@@]4(C)[C@@H](C[C@H](O)[C@@H]4[C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@H]6C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255263585 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)C[C@H](O)c2ccc(O)cc2)C(=O)O1 ZINC000255263597 KB Annotated Anodyne COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000255263611 KB Annotated Mild C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255263637 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)C(=O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255263655 KB Annotated Anodyne CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2C[C@@H](O)C2=C3[C@]4(CC[C@]21C)CC[C@@](C)(OC4=O)[C@@]3(C)O ZINC000255263830 KB Annotated Anodyne COC(=O)C1=CCC[C@H]2[C@]3(C)C[C@@H](C4=C[C@@H](OC)O[C@H]4OC)OC(=O)[C@@H]3C[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@]12C ZINC000255264157 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@H](C)[C@](C)(O)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255264177 KB Annotated Anodyne C[C@H]([C@H](O)[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OCC[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255264241 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4[C@H](O)C=C4[C@H]6CC(C)(C)CC[C@@]6(CO)[C@H](O)C[C@@]45C)C3(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255264286 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4[C@H](O)C=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255264287 KB Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2C[C@H](OC(C)=O)[C@](O)(COC(C)=O)[C@@H]12 ZINC000255264310 KB Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H]([C@@H](O)CO)O[C@H]2OC[C@@H](/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](OS(=O)(=O)O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000255264334 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)C[C@@H](OC(=O)/C(C)=C/CC/C(C)=C/CO)[C@]12O ZINC000255264339 KB Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H](O)[C@@](O)(CO)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000255264353 KB Annotated Mild CC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255264418 KB Annotated Anodyne COc1c(C)cc2c(c1O)[C@H](C)CC[C@H]2[C@H](C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255264464 KB Annotated Anodyne COc1c(C)cc2c(c1O)[C@H](C)CC[C@H]2[C@@H](C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255264465 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)O)[C@@H](O)C[C@@]4(C)[C@@H]6C[C@H](O)[C@@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255264501 KB Annotated Anodyne C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@H]21)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O ZINC000255264592 KB Annotated Anodyne COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](O[C@H](C)CC[C@@]4(O)[C@H](C)CC(=O)CC4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O ZINC000255264818 KB Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4[C@H](O)[C@@H](O)[C@]4(C)[C@@H]([C@@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O ZINC000255264835 KB Annotated Anodyne CO[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)O[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@H]6[C@H]5[C@@H](O)[C@H](O)[C@@]5(C)[C@@H]([C@H](C)O)CC[C@@]65O)C4)O[C@@H]3C)C[C@H]2OC)[C@H]1O ZINC000255264836 KB Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O[C@H]2O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@H](C)OC ZINC000255264856 KB Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255265945 KB Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](OS(=O)(=O)O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC[C@@H](O)[C@@H]1O ZINC000255266064 KB Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255266075 KB Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]([C@H](O)CO)O[C@H]2OC[C@@H](/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](OS(=O)(=O)O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)OC[C@@H](O)[C@@H]1O ZINC000255266236 KB Annotated Anodyne COC(=O)c1c(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000255266860 KB Annotated Mild CC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O ZINC000255267039 KB Annotated Anodyne C=C1CC[C@@H](O)[C@]2(C)C[C@H](O[C@H]3O[C@@H](CO[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C(C)C)C[C@@H]12 ZINC000255268058 KB Annotated Mild CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](O)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255268795 KB Annotated Anodyne C[C@H](CO)[C@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255268829 KB Annotated Anodyne C=C[C@@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@](C)(C=C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@H]1O ZINC000255269029 KB Annotated Mild C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](C)O[C@H](O[C@@H]2[C@@H](O[C@@](C)(C=C)CCC=C(C)C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@@H]1O ZINC000255269036 KB Annotated Mild COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@H]2OC(=O)[C@@H]4O[C@H](c5ccoc5)[C@@]56C[C@@]45[C@]2(O)[C@](O)([C@H](OC(=O)C(C)C)[C@@H]6OC(C)=O)[C@]13C ZINC000255269428 KB Annotated Anodyne C[C@H]1C[C@]2(O)O[C@@H]3C[C@@]4(C)C(=CC[C@]5(O)[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@@H](c6ccc(=O)oc6)CC[C@]54O)[C@@H](O)[C@H]3O[C@H](O1)[C@H]2O ZINC000255269502 KB Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000255269574 KB Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000255269575 KB Annotated Anodyne CC(C)=CCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255269591 KB Annotated Anodyne CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000255269632 KB Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@H](Cl)[C@H](OC(C)=O)[C@H](O)[C@]23C)[C@@H]2CC(=O)[C@H]([C@H](C)[C@H]3CC(C)=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O3)[C@@]12C ZINC000255269658 KB Annotated Reactive C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255269667 KB Annotated Anodyne C[C@H]([C@H]1C[C@@](C)(O)[C@](C)(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@H]4CC(=O)[C@]5(C)[C@H]3CC[C@@]21C ZINC000255269839 KB Annotated Anodyne C[C@@H]([C@@H]1C[C@@](C)(O)[C@](C)(O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@H]4CC(=O)[C@@]5(C)[C@H]3CC[C@@]21C ZINC000255269843 KB Annotated Anodyne CC[C@H](C(C)C)[C@@H](O)C[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255269857 KB Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@]45CO[C@@](C(=O)OC)(O[C@@]6(C)[C@H]7C[C@H](O[C@@H]8OC=C[C@@]87O)[C@]64O)[C@H]5[C@]1(C)[C@@H]32 ZINC000255269890 KB Annotated Anodyne 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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2CC(=O)[C@H]([C@H](C)[C@H]3CC(C)=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O3)[C@@]12C ZINC000255272102 KB Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3O[C@@H]3[C@]3(O)C[C@H]4O[C@H]4[C@H](OC(C)=O)[C@@]23C)[C@@H]2CC(=O)[C@@H]([C@@H](C)[C@@H]3CC(C)=C(CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(=O)O3)[C@]12C ZINC000255272103 KB Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272139 KB Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)C(=O)[C@@]4(CC[C@H]5C4=CC(=O)OC4)CC[C@H]3[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255272140 KB Annotated Anodyne 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Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H](C(=O)N[C@H](C)C(=O)N4C(=O)CC[C@H]4C(=O)N2C)N(C)C3=O)cc1 ZINC000255272605 KB Annotated Anodyne CC(C)=CCCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255272608 KB Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45CC[C@H]([C@H]6COC(=O)C6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272656 KB Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45CC[C@H]([C@H]6COC(=O)C6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272657 KB Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)C(=O)[C@@]4(CC[C@H]5[C@H]4COC(=O)C4)CC[C@H]3[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255272658 KB Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255272730 KB Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(OC(C)=O)CO[C@@H]3[C@@H]2[C@]12CO[C@](O)(C(=O)OC)[C@H]2[C@](C)([C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@@]21O)[C@@H]3O ZINC000255272789 KB Annotated Anodyne C[C@@]1(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@]12O)[C@@](O)(CO)C3 ZINC000255272822 KB Annotated Anodyne in-man endogenous 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C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4=CC=C5[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255273093 KB Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O[C@H]2O[C@H](C(=O)OC)[C@@H](O[C@@H]3O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@H](C)OC ZINC000255273221 KB Annotated Anodyne C[C@@]12[C@@H](c3ccc(=O)oc3)CC[C@]1(O)[C@]1(O)C[C@@H](O)C3=C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@H]1C[C@H]2O ZINC000255273308 KB Annotated Anodyne C[C@@H](C/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255273361 KB Annotated Anodyne CO[C@@H]1[C@H](OC(C)=O)[C@H](O[C@@H]2C[C@@]3(O)CC[C@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C=O)C[C@@H]2OC(C)=O)O[C@H](C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255273693 KB Annotated Mild CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@](CO)(C(=O)O)[C@@H]1CC3 ZINC000255273773 KB Annotated Anodyne CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255274007 KB Annotated Anodyne C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4C[C@@H](O)[C@]3(C2)[C@@H]1O ZINC000255274023 KB Annotated Mild CC(=O)O[C@@H]1[C@@]23CC[C@@H]4[C@@H](C=O)[C@H](O)CC[C@@]4(C)[C@@H]2CC[C@H](C3)[C@@]1(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255274065 KB Annotated Mild CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2[C@H](CO)O[C@H](O[C@H]3CC[C@]4(C)[C@H](C3)[C@H](OC(C)=O)C[C@@]3(O)[C@H]4C[C@H](O)[C@@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@@]34O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255274066 KB Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000255274106 KB Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O ZINC000255274107 KB Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000255274108 KB Annotated Mild CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C(=O)C[C@]12C ZINC000255274149 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@]45C)[C@]3(C)CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255274222 KB Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255274373 KB Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255274479 KB Annotated Anodyne C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)CC[C@@]3(C)[C@@H]2C[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255274541 KB Annotated Mild C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)CC[C@@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000255274543 KB Annotated Mild COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C\c2ccc(O)cc2)C(=O)O1 ZINC000255274735 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C\c2ccc(O)cc2)C(=O)O1 ZINC000255274737 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 ZINC000255274738 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C\c2ccc(O)cc2)C(=O)O1 ZINC000255274740 KB Annotated Anodyne COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 ZINC000255274743 KB Annotated Anodyne C=C[C@@](C)(O)CC/C=C(\CO)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000255274853 KB Annotated Mild COC[C@H](OC)[C@@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@@H](CO[C@@H]1O[C@H](COC)[C@@H](O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)OC ZINC000255274918 KB Annotated Anodyne 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Annotated Clean CC1=C(CC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)C[C@H](O)C1 ZINC000255277963 KB Annotated Anodyne C[C@]1(CO)C[C@@H](O)C[C@]2(C)[C@H]3CC[C@](CO[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)([C@@H](O)CO)C=C3CC[C@@H]12 ZINC000255278019 KB Annotated Anodyne C[C@]1(CO)C[C@@H](O)C[C@]2(C)[C@H]3CC[C@](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)([C@H](O)CO)C=C3CC[C@@H]12 ZINC000255278020 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C ZINC000255278116 KB Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255278122 KB Annotated Anodyne 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CC(=O)O[C@H]1[C@H]2[C@@](C)([C@H](OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]21CO1 ZINC000255285064 KB Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CO)\C=C/[C@H]2OC(C)=O)OC(=O)[C@@H]3C)[C@@]2(CO2)[C@@H]1OC(C)=O ZINC000255285065 KB Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(C[C@@H](O)[C@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255285092 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255285127 KB Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255285156 KB Annotated Anodyne CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C ZINC000255285159 KB Annotated Anodyne CC(C)=CC[C@H]1O[C@]2(O)[C@@H]([C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)[C@H]2O)[C@@]1(C)O ZINC000255285195 KB Annotated Anodyne CC(C)=CC[C@@H]1O[C@]2(O)[C@@H]([C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)[C@H]2O)[C@@]1(C)O ZINC000255285196 KB Annotated Anodyne CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 ZINC000255285390 KB Annotated Anodyne CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 ZINC000255285392 KB Annotated Anodyne C[C@@H](CO)[C@@]1(O)[C@@H]2OC(=O)[C@@H]([C@H]3CC=C4C5=C(CC[C@@]43C)[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]4O)C[C@@H]3CC5)[C@@H]2O[C@@]1(C)O ZINC000255285689 KB Annotated Anodyne C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255285774 KB Annotated Mild 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CCC(=O)O[C@@H]1[C@@]2(O)[C@@H](OC(C)=O)[C@]3(C)C[C@@]2(O)[C@]2(COC(=O)C[C@H]23)[C@@]2(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@@]12O ZINC000255286408 KB Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](OC(C)=O)C[C@]2(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]23O)[C@H]1O ZINC000255286494 KB Annotated Anodyne C/C(Cl)=C/C(Cl)=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)[C@H](CC(N)=O)N([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)C1=O ZINC000255286532 KB Annotated Mild C[C@@H](CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255286540 KB Annotated Anodyne C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255286541 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255286726 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255286756 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255286757 KB Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2OC(C)=O)cc(OC)c1O ZINC000255286856 KB Annotated Anodyne CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2OC(=O)[C@H](C)[C@H](C)O ZINC000255286963 KB Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H](C)CCC[C@]2(C)[C@H]3CC[C@]2(C)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255286980 KB Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC(=O)[C@@H]4[C@@H]([C@@]6(O)CC[C@@H](C(C)(C)O)[C@@H]6O)CC[C@]45C)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255287030 KB Annotated Anodyne 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C[C@@H](CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000255287806 KB Annotated Anodyne CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 ZINC000255287843 KB Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255287846 KB Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(CO)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255287892 KB Annotated Anodyne C=C1C[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 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CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255288091 KB Annotated Anodyne CC(=O)Nc1c(I)c(C(=O)N[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]2O)c(I)c(N(C)C(C)=O)c1I ZINC000255963851 KB Annotated Anodyne in-vitro COC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000255987290 KB Annotated Anodyne COC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 ZINC000255987291 KB Annotated Anodyne C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]1CC[C@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](C(=O)CO)CC[C@@H]13)[C@H](O)O2 ZINC000256079353 KB Annotated Anodyne in-man endogenous C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]34C[C@H](O[C@@H]4O)[C@H]12 ZINC000256079354 KB Annotated Anodyne in-man endogenous C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]1CC[C@H]1[C@@H]2[C@@H]2C[C@]3([C@@H](O)O2)[C@@H](C(=O)CO)CC[C@@H]13 ZINC000256079355 KB Annotated Anodyne in-man endogenous C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]34C[C@H](O[C@H]4O)[C@H]12 ZINC000256079356 KB Annotated Anodyne in-man endogenous O=C1C=CC=C/C1=C1\N/C(=C2/C=CC=CC2=O)N(c2ccc(C(=O)O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)N1 ZINC000256080640 KB Annotated Mild O=C1C=CC=C/C1=C1\N/C(=C2/C=CC=CC2=O)NN1c1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000256080641 KB Annotated Mild O=C1C=CC=C/C1=C1\N/C(=C2\C=CC=CC2=O)N(c2ccc(C(=O)O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)N1 ZINC000256080642 KB Annotated Mild O=C1C=CC=C/C1=C1/N/C(=C2/C=CC=CC2=O)N(c2ccc(C(=O)O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)N1 ZINC000256080643 KB Annotated Mild 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CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@]3(C)CC[C@H]([C@](C)(O)CO)O3)CC[C@@]21C ZINC000257502588 KB Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@]3(C)CC[C@H]([C@](C)(O)CO)O3)CC[C@@]21C ZINC000257502589 KB Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@]3(C)CC[C@H]([C@](C)(O)CO)O3)CC[C@@]21C ZINC000257502590 KB Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@]3(C)CC[C@H]([C@](C)(O)CO)O3)CC[C@@]21C ZINC000257502591 KB Annotated Anodyne N[C@@H](CCc1cc(CC[C@H](N)C(=O)O)c(/C=C/[C@@H](CC[C@H](N)C(=O)O)CC[C@@H](N)C(=O)O)[n+](CCCC[C@@H](N)C(=O)O)c1)C(=O)O ZINC000257505691 KB Annotated Anodyne N[C@@H](CCc1cc(CC[C@H](N)C(=O)O)c(/C=C/C(CC[C@@H](N)C(=O)O)CC[C@@H](N)C(=O)O)[n+](CCCC[C@@H](N)C(=O)O)c1)C(=O)O ZINC000257505692 KB Annotated Anodyne N[C@@H](CCc1cc(CC[C@H](N)C(=O)O)c(/C=C/C(CC[C@H](N)C(=O)O)CC[C@H](N)C(=O)O)[n+](CCCC[C@@H](N)C(=O)O)c1)C(=O)O ZINC000257505693 KB Annotated Anodyne N[C@@H](CCc1cc(CC[C@@H](N)C(=O)O)c(/C=C/C(CC[C@H](N)C(=O)O)CC[C@H](N)C(=O)O)[n+](CCCC[C@@H](N)C(=O)O)c1)C(=O)O ZINC000257505694 KB Annotated Anodyne O=C1O[C@@H]2[C@H](O[C@H]([C@H](O)CO)[C@H]2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000257505904 KB Annotated Clean O=C1O[C@H]2[C@@H](O)[C@@H]([C@@H](O)CO)O[C@@H]2c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000257505905 KB Annotated Clean O=C1O[C@@H]2[C@H](O[C@H]([C@@H](O)CO)[C@H]2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000257505906 KB Annotated Clean O=C1O[C@H]2[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]2c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21 ZINC000257505907 KB Annotated Clean C=C[C@](C)(CC/C=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)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257508672 KB Annotated Mild C=C[C@](C)(CC/C=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)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000257508673 KB Annotated Mild C=C[C@](C)(CC/C=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)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257508674 KB Annotated Mild C=C[C@](C)(CC/C=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)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000257508675 KB Annotated Mild COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](COC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O ZINC000257513255 KB Annotated Anodyne COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](COC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O ZINC000257513256 KB Annotated Anodyne COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](COC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O ZINC000257513257 KB Annotated Anodyne COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](COC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O ZINC000257513258 KB Annotated Anodyne C=C(C)[C@@H](CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257519354 KB Annotated Reactive C=C(C)[C@@H](CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257519355 KB Annotated Reactive C=C(C)[C@@H](CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257519356 KB Annotated Reactive C=C(C)[C@@H](CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257519357 KB Annotated Reactive CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C ZINC000257521718 KB Annotated Anodyne CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C ZINC000257521719 KB Annotated Anodyne CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C ZINC000257521720 KB Annotated Anodyne CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C ZINC000257521721 KB Annotated Anodyne CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257521797 KB Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257521798 KB Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257521799 KB Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C)OO ZINC000257521800 KB Annotated Reactive CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1C(=O)C[C@@]2(CO[C@H]3O[C@@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257529667 KB Annotated Anodyne CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1C(=O)C[C@@]2(CO[C@H]3O[C@@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257529668 KB Annotated Anodyne CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1C(=O)C[C@@]2(CO[C@H]3O[C@@H](CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257529669 KB Annotated Anodyne CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1C(=O)C[C@@]2(CO[C@H]3O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257529670 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257532385 KB Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257532386 KB Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257532387 KB Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257532388 KB Annotated Anodyne in-man endogenous CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000257532649 KB Annotated Anodyne CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000257532650 KB Annotated Anodyne CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000257532651 KB Annotated Anodyne CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000257532652 KB Annotated Anodyne C[C@]12CCC[C@@](C)([C@H]3CC[C@H]4C[C@]3(C=O)C[C@]4(O)CO)[C@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC2=O ZINC000257533199 KB Annotated Mild C[C@]12CCC[C@@](C)([C@@H]3CC[C@H]4C[C@]3(C=O)C[C@@]4(O)CO)[C@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC2=O ZINC000257533200 KB Annotated Mild C[C@]12CCC[C@@](C)([C@H]3CC[C@H]4C[C@]3(C=O)C[C@@]4(O)CO)[C@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC2=O ZINC000257533201 KB Annotated Mild C[C@]12CCC[C@@](C)([C@@H]3CC[C@H]4C[C@]3(C=O)C[C@]4(O)CO)[C@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC2=O ZINC000257533202 KB Annotated Mild C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)[C@H](O)[C@]4(O)[C@@H]3C[C@@]35O[C@@]6(O)[C@H](O)CC[C@@]3(C)[C@H]6C[C@H](O)[C@H]45)[C@]2(C)O)C1 ZINC000257533340 KB Annotated Anodyne C[C@@H]1CC[C@@H]2N(C[C@H]3[C@H]4C[C@@]56O[C@@]7(O)[C@H](O)CC[C@@]5(C)[C@H]7C[C@H](O)[C@H]6[C@]4(O)[C@@H](O)[C@@H](O)[C@@H]3[C@@]2(C)O)C1 ZINC000257533341 KB Annotated Anodyne C[C@@H]1CC[C@@H]2N(C[C@H]3[C@H]4C[C@@]56O[C@@]7(O)[C@H](O)CC[C@@]5(C)[C@H]7C[C@H](O)[C@@H]6[C@]4(O)[C@@H](O)[C@@H](O)[C@@H]3[C@@]2(C)O)C1 ZINC000257533342 KB Annotated Anodyne C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)[C@H](O)[C@@]4(O)[C@@H]5[C@@H](O)C[C@@H]6[C@]7(C)CC[C@@H](O)[C@]6(O)O[C@@]57C[C@H]34)[C@]2(C)O)C1 ZINC000257533343 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257534702 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257534703 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257534704 KB Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257534705 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000257540938 KB Annotated Anodyne CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](O)[C@@H]3OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]1([C@@H](OC(C)=O)[C@@H]4[C@@H](O)[C@H]2OC(C)=O)[C@@]3(C)O ZINC000257540939 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000257540940 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@H]2OC(C)=O)[C@@]4(C)O ZINC000257540941 KB Annotated Anodyne C[C@@]12CC(=O)c3occc3[C@@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@H]21)[C@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000257541751 KB Annotated Anodyne C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@H]21)[C@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000257541752 KB Annotated Anodyne C[C@]12CC(=O)c3occc3[C@@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@H]21)[C@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000257541753 KB Annotated Anodyne C[C@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@H]21)[C@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000257541754 KB Annotated Anodyne CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)C[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 ZINC000257548578 KB Annotated Anodyne CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)C[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 ZINC000257548579 KB Annotated Anodyne CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)C[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 ZINC000257548580 KB Annotated Anodyne CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)[C@@H](O)C[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 ZINC000257548581 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CCC(C)(C)CC4=C4CC[C@H]6[C@]7(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@H]7CC[C@]6(C)[C@@]4(C)CC5)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000257554739 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CCC(C)(C)CC4=C4CC[C@H]6[C@]7(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@H]7CC[C@]6(C)[C@@]4(C)CC5)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000257554740 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CCC(C)(C)CC4=C4CC[C@H]6[C@]7(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@H]7CC[C@]6(C)[C@@]4(C)CC5)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000257554741 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CCC(C)(C)CC4=C4CC[C@H]6[C@]7(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@H]7CC[C@]6(C)[C@@]4(C)CC5)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257554742 KB Annotated Anodyne C=C(C)C(=O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257559414 KB Annotated Mild C=C(C)C(=O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257559415 KB Annotated Mild C=C(C)C(=O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257559416 KB Annotated Mild C=C(C)C(=O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257559417 KB Annotated Mild C[C@@]1(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@@]12O)[C@](O)(CO)C3 ZINC000257562799 KB Annotated Anodyne C[C@@]1(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@]12O)[C@](O)(CO)C3 ZINC000257562800 KB Annotated Anodyne C[C@@]1(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@@]12O)[C@@](O)(CO)C3 ZINC000257562801 KB Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CCc4c(cc(O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000257589311 KB Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CCc4c(cc(O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000257589312 KB Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CCc4c(cc(O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000257589313 KB Annotated Anodyne 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Anodyne C=C(C)/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257615070 KB Annotated Mild C=C(C)/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257615071 KB Annotated Mild C=C(C)/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257615072 KB Annotated Mild C=C(C)/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257615073 KB Annotated Mild COc1c2cc(c(O[C@H]3O[C@@H](CO[C@@H]4O[C@@](O)(CO)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000257623530 KB Annotated Anodyne COc1c2cc(c(O[C@H]3O[C@@H](CO[C@@H]4O[C@](O)(CO)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000257623531 KB Annotated Anodyne COc1c2cc(c(O[C@H]3O[C@@H](CO[C@@H]4O[C@](O)(CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000257623532 KB Annotated Anodyne COc1c2cc(c(O[C@H]3O[C@@H](CO[C@@H]4O[C@@](O)(CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 ZINC000257623533 KB Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257631245 KB Annotated Mild CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257631246 KB Annotated Mild CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257631247 KB Annotated Mild CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257631248 KB Annotated Mild CC(C)[C@](O)(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000257631678 KB Annotated Anodyne CC(C)[C@](O)(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000257631679 KB Annotated Anodyne CC(C)[C@](O)(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257631680 KB Annotated Anodyne CC(C)[C@](O)(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257631681 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)C(=O)C[C@@]34CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@H](O)[C@H](O)[C@@H]1O ZINC000257639018 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)C(=O)C[C@@]34CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257639019 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)C(=O)C[C@@]34CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000257639020 KB Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)C(=O)C[C@@]34CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@H](O)[C@@H](O)[C@H]1O ZINC000257639021 KB Annotated Anodyne CC(C)(O)[C@H](O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C 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Annotated Anodyne COC(=O)[C@@H]1CSCc2c(N)cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029312617 KB Annotated Anodyne O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000029321903 KB Annotated Clean in-man O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000029321908 KB Annotated Clean in-man O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000029321913 KB Annotated Clean in-man O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000029321918 KB Annotated Clean in-man biogenic COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029323711 KB Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029323716 KB Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029325567 KB Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029325571 KB Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029327414 KB Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029327419 KB Annotated Anodyne CC(C)(c1ccc(O)cc1)c1ccc(O)c(C(=O)NC[C@@H]2O[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000029328127 KB Annotated Anodyne CC(C)(c1ccc(O)cc1)c1ccc(O)c(C(=O)NC[C@H]2O[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000029328133 KB Annotated Anodyne CC(C)(c1ccc(O)cc1)c1ccc(O)c(C(=O)NC[C@@H]2O[C@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000029328138 KB Annotated Anodyne CC(C)(c1ccc(O)cc1)c1ccc(O)c(C(=O)NC[C@H]2O[C@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000029328143 KB Annotated Anodyne O=C(OC[C@@H]1O[C@@H](O)[C@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000029330925 KB Annotated Clean in-man O=C(OC[C@H]1O[C@@H](O)[C@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000029330932 KB Annotated Clean in-man O=C(O)CC[C@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)CC(=O)Nc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@H]1O)C(=O)O ZINC000029335337 KB Annotated Anodyne O=C(O)CC[C@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)CC(=O)Nc2ccc(Cl)cc2Cl)[C@H](O)[C@H](O)[C@H]1O)C(=O)O ZINC000029335341 KB Annotated Anodyne O=C(O)CC[C@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)CC(=O)Nc2ccc(Cl)cc2Cl)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O ZINC000029335344 KB Annotated Anodyne O=C(O)CC[C@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)CC(=O)Nc2ccc(Cl)cc2Cl)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O ZINC000029335348 KB Annotated Anodyne NCC[C@@H]1NC(=O)CCNC(=O)c2cc(NC(=O)Cn3cnc4c(=O)[nH]c(N)nc43)ccc2OC[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000029390591 KB Annotated Anodyne NCC[C@@H]1NC(=O)CCNC(=O)c2cc(NC(=O)Cn3cnc4c(N)ncnc43)ccc2OC[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000029390594 KB Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCS(=O)(=O)N4CCCC4)C3)[C@H](C)[C@H]12 ZINC000029391041 KB Annotated Anodyne CN1C=c2ccccc2=C(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)C1 ZINC000029479155 KB Annotated Anodyne CN1C=c2ccccc2=C(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)C1 ZINC000029479158 KB Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1 ZINC000029482601 KB Annotated Mild Cc1ccc(S(=O)(=O)NC(=O)N2CCC[C@H]2C(=O)NCC(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1 ZINC000029483427 KB Annotated Mild O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN(CCO)CCO)ccc(NCCN(CCO)CCO)c21 ZINC000029547396 KB Annotated Clean O=C1c2ccccc2C(=O)c2c(NCCN(CCO)CCO)ccc(NCCN(CCO)CCO)c21 ZINC000029552991 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H](CO)N2CCO)[C@@H](C)O1 ZINC000299804606 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@H](CO)N2CCO)[C@@H](C)O1 ZINC000299804607 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@H](CO)N2CCO)[C@H](C)O1 ZINC000299804608 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 ZINC000299805987 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000299805988 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](C)O1 ZINC000299805989 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)[C@@H](C)O1 ZINC000299805995 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2C[C@H](O)[C@H](O)[C@@H](CO)O2)[C@H](C)O1 ZINC000299805996 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)[C@H](C)O1 ZINC000299805997 KB Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2C[C@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](C)O1 ZINC000299805998 KB Annotated Clean C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H](C(=O)O)[C@@H](C[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299806310 KB Annotated Anodyne C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H](C(=O)O)[C@@H](C[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299806311 KB Annotated Anodyne C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@@H](C[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299806312 KB Annotated Anodyne C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@@H](C[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299806313 KB Annotated Anodyne C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)NCCO)[C@H](C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299807068 KB Annotated Bother 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CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)C(N)=O ZINC000587232917 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)C(N)=O ZINC000587232918 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1)C(N)=O ZINC000587232921 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1)C(N)=O ZINC000587232922 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(N)=O ZINC000587232934 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(N)=O ZINC000587232935 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1)C(N)=O ZINC000587232978 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1)C(N)=O ZINC000587232980 KB Annotated Anodyne CCCCCOc1cc2nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)C(N)=O)[nH]c2cc1Br ZINC000587233049 KB Annotated Anodyne CCCCCOc1cc2nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)C(N)=O)[nH]c2cc1Br ZINC000587233053 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(N)=O ZINC000587233120 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(N)=O ZINC000587233124 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(N)=O ZINC000587233138 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(N)=O ZINC000587233145 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1)C(N)=O ZINC000587233150 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1)C(N)=O ZINC000587233153 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(N)=O ZINC000587233222 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(N)=O ZINC000587233223 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(Sc3ccccc3)cc2[nH]1)C(N)=O ZINC000587233426 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(Sc3ccccc3)cc2[nH]1)C(N)=O ZINC000587233431 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(N)=O ZINC000587233480 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(N)=O ZINC000587233481 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2c3ccccc3c3ccccc3c2[nH]1)C(N)=O ZINC000587233566 KB Annotated Bother CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2c3ccccc3c3ccccc3c2[nH]1)C(N)=O ZINC000587233579 KB Annotated Bother CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(N)=O ZINC000587233614 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(N)=O ZINC000587233619 KB Annotated Bother CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(N)=O ZINC000587233620 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(N)=O ZINC000587233628 KB Annotated Bother COc1ccc(-c2nnc(-c3ccc4nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]5NC(C)=O)C(N)=O)[nH]c4c3)o2)cc1 ZINC000587233687 KB Annotated Anodyne COc1ccc(-c2nnc(-c3ccc4nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)C(N)=O)[nH]c4c3)o2)cc1 ZINC000587233688 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(N)=O ZINC000587233691 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(N)=O ZINC000587233692 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1)C(N)=O ZINC000587233919 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1)C(N)=O ZINC000587233920 KB Annotated Anodyne CCCCOc1cc2nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)C(N)=O)[nH]c2cc1Br ZINC000587233928 KB Annotated Anodyne CCCCOc1cc2nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)C(N)=O)[nH]c2cc1Br ZINC000587233929 KB Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21)C(N)=O ZINC000587234063 KB Annotated Anodyne CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21)C(N)=O ZINC000587234066 KB Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)nc2c1 ZINC000587234819 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587234918 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587234921 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Br)c(Br)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235038 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235047 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235060 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235064 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235073 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235158 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235199 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235222 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235255 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(Br)ccc(Br)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235418 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(OC(C)C)c(Br)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235467 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235476 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235489 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235776 KB Annotated Anodyne CCCOc1cc2nc([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[nH]c2cc1Br ZINC000587235795 KB Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236107 KB Annotated Anodyne CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271667 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271674 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271794 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271796 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cnnc(O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271909 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cnnc(O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271911 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272094 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272095 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272296 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272297 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272521 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272522 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccnc(N)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272533 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccnc(N)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272535 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272584 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272586 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ncc[nH]c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273173 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ncc[nH]c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273175 KB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273702 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274009 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274010 KB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3nc(Br)c[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274142 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274561 KB Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274564 KB Annotated Bother COC(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1OC ZINC000587274789 KB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274875 KB Annotated Bother CCS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587275071 KB Annotated Bother CC1=C(c2ccc3nc([C@H]4O[C@@H](OCCn5c([N+](=O)[O-])cnc5C)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c3c2)NNC(=O)C1 ZINC000587275077 KB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275094 KB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275118 KB Annotated Bother COC(=O)c1cc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2cc1OC ZINC000587275132 KB Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275203 KB Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587296582 KB Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587296588 KB Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1=O ZINC000587298624 KB Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1=O ZINC000587298625 KB Annotated Anodyne COc1cccc2c1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587299523 KB Annotated Anodyne COc1cccc2c1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587299526 KB Annotated Anodyne CN1C[C@@H](O)C2=CC(=O)[C@]3(C=C21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587300032 KB Annotated Mild CN1C[C@@H](O)C2=CC(=O)[C@@]3(C=C21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587300035 KB Annotated Mild CN1C[C@H](O)C2=CC(=O)[C@@]3(C=C21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587300037 KB Annotated Mild CN1C[C@H](O)C2=CC(=O)[C@]3(C=C21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587300039 KB Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C=C(CN4CCOCC4)OCC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301079 KB Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C=C(CN4CCOCC4)OCC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301083 KB Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(COC(CN4CCOCC4)=CC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303619 KB Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(COC(CN4CCOCC4)=CC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303621 KB Annotated Mild C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCC[C@@]2([C@@H]3CO3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)NC1=O ZINC000587303972 KB Annotated Anodyne C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCC[C@@]2([C@H]3CO3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)NC1=O ZINC000587303978 KB Annotated Anodyne C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCC[C@]2([C@H]3CO3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)NC1=O ZINC000587303982 KB Annotated Anodyne C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCC[C@]2([C@@H]3CO3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)NC1=O ZINC000587303984 KB Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)N(CN4CCN(CCO)CC4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304031 KB Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)N(CN4CCN(CCO)CC4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304034 KB Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304489 KB Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304491 KB Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304493 KB Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304495 KB Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304723 KB Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304724 KB Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304725 KB Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304726 KB Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305653 KB Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305656 KB Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305658 KB Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305660 KB Annotated Anodyne Nc1ccn2c1[C@]1(CNC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587307002 KB Annotated Anodyne Nc1ccn2c1[C@@]1(CNC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587307006 KB Annotated Anodyne COCCCN1C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000587315787 KB Annotated Anodyne COCCCN1C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000587315797 KB Annotated Anodyne COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320853 KB Annotated Anodyne COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320860 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@@]32Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587356116 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@]32Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587356117 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@]32Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587356118 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@@]32Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587356119 KB Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)[C@@]1(O)C(C)=O ZINC000587397518 KB Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)[C@@]1(O)C(C)=O ZINC000587397519 KB Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)[C@@]1(O)C(C)=O ZINC000587397520 KB Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)[C@@]1(O)C(C)=O ZINC000587397521 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1CCNC(=N)N1)O2 ZINC000587398113 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1CCNC(=N)N1)O2 ZINC000587398114 KB Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587398396 KB Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587398397 KB Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587398398 KB Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587398399 KB Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587400095 KB Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587400431 KB Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587400432 KB Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 ZINC000587400433 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587406381 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587406384 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O[C@@H]1c1ccc(O)cc1 ZINC000587408811 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O[C@@H]1c1ccc(O)cc1 ZINC000587408821 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O[C@H]1c1ccc(O)cc1 ZINC000587408823 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O[C@H]1c1ccc(O)cc1 ZINC000587408825 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@H]12 ZINC000587408888 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@H]12 ZINC000587408903 KB Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587409596 KB Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587409602 KB Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587410058 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587410063 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587410064 KB Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587410067 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@H]([C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1CCNC(=N)N1)[C@@H](C2)C3=O ZINC000587441268 KB Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1CCNC(=N)N1)[C@@H](C2)C3=O ZINC000587441309 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)([C@]1(O)[C@H](n4ccc(O)nc4=O)O[C@H]([C@@H](O)C(C)=O)[C@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587441580 KB Annotated Anodyne COc1cc2c3c(c1)O[C@](C)([C@]1(O)[C@H](n4ccc(O)nc4=O)O[C@H]([C@H](O)C(C)=O)[C@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587441622 KB Annotated Anodyne COc1cc2c3c(c1)O[C@](C)([C@]1(O)[C@H](n4ccc(O)nc4=O)O[C@H]([C@@H](O)C(C)=O)[C@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587441625 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)([C@]1(O)[C@H](n4ccc(O)nc4=O)O[C@H]([C@H](O)C(C)=O)[C@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587441629 KB Annotated Anodyne COc1cc2c3c(c1)O[C@](C)([C@@]1(O)[C@@H]([C@H](O)C(C)=O)O[C@@H](n4ccc(O)nc4=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587442238 KB Annotated Anodyne COc1cc2c3c(c1)O[C@](C)([C@@]1(O)[C@@H]([C@@H](O)C(C)=O)O[C@@H](n4ccc(O)nc4=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587442240 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)([C@@]1(O)[C@@H]([C@@H](O)C(C)=O)O[C@@H](n4ccc(O)nc4=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587442243 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)([C@@]1(O)[C@@H]([C@H](O)C(C)=O)O[C@@H](n4ccc(O)nc4=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587442248 KB Annotated Anodyne COc1cc2c3c(c1)O[C@](C)([C@@H](O)[C@H]1O[C@@H](n4ccc(O)nc4=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587444916 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)([C@@H](O)[C@H]1O[C@@H](n4ccc(O)nc4=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587444920 KB Annotated Anodyne COc1cc2c3c(c1)O[C@](C)([C@H](O)[C@H]1O[C@@H](n4ccc(O)nc4=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587444923 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)([C@H](O)[C@H]1O[C@@H](n4ccc(O)nc4=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)[C@@H](C2)C3=O ZINC000587444927 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc4O[C@@H]1c1ccc(O)cc1)[C@@H](C2)C3=O ZINC000587449148 KB Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc4O[C@H]1c1ccc(O)cc1)[C@@H](C2)C3=O ZINC000587449202 KB Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc4O[C@@H]1c1ccc(O)cc1)[C@@H](C2)C3=O ZINC000587449204 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc4O[C@H]1c1ccc(O)cc1)[C@@H](C2)C3=O ZINC000587449205 KB Annotated Anodyne COc1ccc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(CC=C(C)C)c3O2)cc1 ZINC000587449379 KB Annotated Anodyne COc1ccc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(CC=C(C)C)c3O2)cc1 ZINC000587449393 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587450760 KB Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587450765 KB Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(O)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587450769 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(O)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587450771 KB Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587454095 KB Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587454096 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@H]12 ZINC000587454839 KB Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@H]12 ZINC000587454840 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H]([C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1CCNC(=N)N1)CC2=O ZINC000587480606 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1CCNC(=N)N1)CC2=O ZINC000587480615 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@]1(O)[C@H](n3ccc(O)nc3=O)O[C@H]([C@@H](O)C(C)=O)[C@]1(O)C(C)=O)CC2=O ZINC000587487780 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@]1(O)[C@H](n3ccc(O)nc3=O)O[C@H]([C@H](O)C(C)=O)[C@]1(O)C(C)=O)CC2=O ZINC000587487784 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)([C@]1(O)[C@H](n3ccc(O)nc3=O)O[C@H]([C@@H](O)C(C)=O)[C@]1(O)C(C)=O)CC2=O ZINC000587487786 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)([C@]1(O)[C@H](n3ccc(O)nc3=O)O[C@H]([C@H](O)C(C)=O)[C@]1(O)C(C)=O)CC2=O ZINC000587487787 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)([C@H](O)[C@H]1O[C@@H](n3ccc(O)nc3=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587487846 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@H](O)[C@H]1O[C@@H](n3ccc(O)nc3=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587487849 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)([C@@H](O)[C@H]1O[C@@H](n3ccc(O)nc3=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587487852 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@@H](O)[C@H]1O[C@@H](n3ccc(O)nc3=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587487853 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(OCCO)c(OCCO)c2)Oc2cc(OCCO)cc(O)c21 ZINC000587488298 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(OCCO)c(OCCO)c2)Oc2cc(OCCO)cc(O)c21 ZINC000587488317 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587489763 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587489774 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@@]1(O)[C@@H]([C@@H](O)C(C)=O)O[C@@H](n3ccc(O)nc3=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587490540 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)([C@@]1(O)[C@@H]([C@@H](O)C(C)=O)O[C@@H](n3ccc(O)nc3=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587490543 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)([C@@]1(O)[C@@H]([C@H](O)C(C)=O)O[C@@H](n3ccc(O)nc3=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587490544 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)([C@@]1(O)[C@@H]([C@H](O)C(C)=O)O[C@@H](n3ccc(O)nc3=O)[C@@]1(O)C(C)=O)CC2=O ZINC000587490545 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H]([C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)CC2=O ZINC000587493666 KB Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)CC2=O ZINC000587493674 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@]32CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](O)[C@H](O)[C@H]1O ZINC000587531090 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@@]32CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](O)[C@H](O)[C@H]1O ZINC000587531099 KB Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(OCCO)c(OCCO)c4)Oc4cc(OCCO)cc(O)c4[C@]34CC(=O)c3ccc5c(c3O4)CCCC5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587532064 KB Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(OCCO)c(OCCO)c4)Oc4cc(OCCO)cc(O)c4[C@@]34CC(=O)c3ccc5c(c3O4)CCCC5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587532068 KB Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587532138 KB Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587532148 KB Annotated Anodyne Cc1cc(Br)cc2nc(C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)[nH]c12 ZINC000587565311 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 ZINC000587565327 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000587565335 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2cc(Cl)cc(Cl)c2[nH]1 ZINC000587565348 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 ZINC000587565362 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2cccc(C(F)(F)F)c2[nH]1 ZINC000587565394 KB Annotated Anodyne Cc1cc2nc(C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)[nH]c2cc1Br ZINC000587565501 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2ccc(Oc3ccccc3)cc2[nH]1 ZINC000587565610 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC000587565621 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2ccc(C(C)(C)C)cc2[nH]1 ZINC000587565645 KB Annotated Anodyne Cc1c(Cl)ccc2nc(C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)[nH]c12 ZINC000587565665 KB Annotated Anodyne Cc1cc(Br)c2[nH]c(C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)nc2c1 ZINC000587565668 KB Annotated Anodyne Cc1c(Br)ccc2nc(C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)[nH]c12 ZINC000587565792 KB Annotated Anodyne Cc1cc(Cl)cc2nc(C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)[nH]c12 ZINC000587565902 KB Annotated Anodyne Cc1cc2nc(C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)[nH]c2cc1Cl ZINC000587565965 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2cc3ccccc3cc2[nH]1 ZINC000587566000 KB Annotated Anodyne CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)c1nc2cccc(C(C)(C)C)c2[nH]1 ZINC000587566063 KB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587578230 KB Annotated Anodyne CC(=O)N[C@@H]([C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587578231 KB Annotated Anodyne CC(=O)N[C@@H]([C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587578232 KB Annotated Anodyne CC(=O)N[C@@H]([C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587578233 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C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@]32Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587610075 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@]32Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587610079 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@@]32Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587610081 KB Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@@]32Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587610082 KB Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587753046 KB Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587753047 KB Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587753048 KB Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587753052 KB Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587753638 KB Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587753644 KB Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587753650 KB Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1[C@H](O)[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587753654 KB Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c12 ZINC000587839996 KB Annotated Clean C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@@]32N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H](O)[C@H](O)[C@H]1O ZINC000587839997 KB Annotated Clean C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)[C@]32N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H](O)[C@H](O)[C@H]1O ZINC000587839998 KB Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c12 ZINC000587839999 KB Annotated Clean CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840742 KB Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840743 KB Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840744 KB Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840745 KB Annotated Anodyne COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841238 KB Annotated Clean COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841239 KB Annotated Clean COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841240 KB Annotated Clean COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841241 KB Annotated Clean COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843108 KB Annotated Clean 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Annotated Anodyne O=C(CCC(=O)NCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1 ZINC000653810880 KB Annotated Anodyne CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C(=O)O[C@H]1[C@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000653821137 KB Annotated Anodyne CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NC[C@@H]4CC[C@@H](CNC5=C(C)C(=O)C6=C(C5=O)[C@@H](COC(=N)O)[C@@]5(OC)[C@H]7N[C@H]7CN65)SS4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000653830223 KB Annotated Reactive CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NC[C@H]4CC[C@H](CNC5=C(C)C(=O)C6=C(C5=O)[C@@H](COC(=N)O)[C@@]5(OC)[C@H]7N[C@H]7CN65)SS4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000653830224 KB Annotated Reactive COC(=O)c1cc(S(=O)(=O)NC[C@H]2O[C@@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)oc1C ZINC000653872969 KB Annotated Anodyne COC(=O)c1cc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)oc1C ZINC000653872975 KB Annotated Anodyne O=[N+]([O-])c1cccc(S(=O)(=O)N[C@H]2[C@H](O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)c1 ZINC000653872997 KB Annotated Bother O=[N+]([O-])c1cccc(S(=O)(=O)N[C@H]2[C@@H](O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)c1 ZINC000653872998 KB Annotated Bother CCCCCCCCCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000653873030 KB Annotated Mild CCCCCCCCCCCCCCCCN(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000653873031 KB Annotated Mild Cc1ccc(NC2=c3cc(S(=O)(=O)O)ccc3=NC2=O)cc1NC1=c2cc(S(=O)(=O)O)ccc2=NC1=O ZINC000653909258 KB Annotated Anodyne COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000653918613 KB Annotated Reactive COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000653918614 KB Annotated Reactive O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCn1cc(CN2CCCNCCNCCCNCC2)nn1 ZINC000653919129 KB Annotated Anodyne COCCOCCOCCNC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)NCCOCCOCCOC ZINC000066099549 KB Annotated Reactive C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O ZINC000067912275 KB Annotated Anodyne C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O ZINC000067912278 KB Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1C/C=C1\C(=O)OC[C@H]1O ZINC000070450820 KB Annotated Mild in-vitro biogenic COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](OC[C@H]3C(=O)OC[C@H]4C(CO)=CC[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000070450962 KB Annotated Anodyne in-vitro biogenic CC(=O)CCC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C ZINC000070451029 KB Annotated Anodyne in-vitro biogenic COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@](CO)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000070451031 KB Annotated Anodyne in-vitro biogenic CC(C)(O)[C@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)[C@@H](C4=C[C@H](O)OC4=O)OC(=O)[C@@H]4O[C@@]432)[C@]12COC(=O)C[C@H]2O ZINC000070451046 KB Annotated Anodyne in-vitro biogenic C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H](O)[C@@](O)(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000070451068 KB Annotated Mild in-vitro biogenic CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O ZINC000070451071 KB Annotated Reactive in-vitro biogenic COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](OCC3=CC[C@H]4[C@@H](CO)C(=O)OC[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000070454144 KB Annotated Anodyne in-vitro biogenic CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@@](C)(OC(=O)/C=C/c2ccccc2)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000070454354 KB Annotated Anodyne in-vitro biogenic C[C@@H]1C[C@H]2OC(=O)[C@@]3(Oc4ccc(-c5ccc6c(c5O)C(=O)[C@]5(O)[C@H]7C[C@@H](C)[C@@H](O)[C@]5(O6)C(=O)O7)c(O)c4C(=O)[C@]23O)[C@@H]1O ZINC000070454464 KB Annotated Anodyne CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)[C@H](C4=C[C@H](O)OC4=O)OC(=O)[C@@H]4O[C@@]432)[C@@]12COC(=O)C[C@@H]2O ZINC000070454607 KB Annotated Anodyne in-vitro biogenic CC(=O)CC[C@H]1[C@H](C)C[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C ZINC000070455044 KB Annotated Anodyne in-vitro biogenic C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](C)/C=C/[C@H]3[C@H](C)C[C@H](O)CC3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000070455045 KB Annotated Anodyne in-vitro biogenic C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](C)CC[C@H]3[C@H](C)C[C@H](O)CC3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000070455049 KB Annotated Anodyne in-vitro biogenic C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3C[C@@H](C)[C@H](CC[C@@H](C)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000070455050 KB Annotated Anodyne in-vitro biogenic COc1c(O)cc2c(=O)oc3c(OC)c(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000070455331 KB Annotated Bother in-vitro biogenic C=C(O[C@@H]1[C@@H]2[C@H](O)[C@](O)(CO)[C@@H](O)[C@]3(O)[C@@H](O)[C@@H](C)C[C@H]3[C@@]2(O)[C@H](C)C[C@@]1(O)C(=C)C)c1ccccc1 ZINC000070455575 KB Annotated Mild in-vitro biogenic COC/C=C1\CN2[C@H]3C[C@@]45C(=Nc6cc7c(c(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)c64)OCO7)OC[C@H]3[C@H]1C[C@H]25 ZINC000071295697 KB Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@H]5OC=C[C@]45O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000071928293 KB Annotated Anodyne in-vitro CCOCCOCCOCCOCCOCCOCCO[P@](=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O ZINC000072106395 KB Annotated Anodyne CCO[P@@](=O)(CO[C@H](CO)Cn1ccc(N)nc1=O)OC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)OC ZINC000072106993 KB Annotated Anodyne CCO[P@](=O)(CO[C@H](CO)Cn1ccc(N)nc1=O)OC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)OC ZINC000072106994 KB Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000072107911 KB Annotated Mild CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000072108105 KB Annotated Mild CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000072110326 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1 ZINC000072120526 KB Annotated Mild CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c(O)c2C)C(=O)c2ccccc2C3=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000072122726 KB Annotated Clean COCCOCCOCCOCCNC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)NCCOCCOCCOCCOC ZINC000072126765 KB Annotated Reactive CC(C)C[C@@H](CN)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)O ZINC000072126776 KB Annotated Anodyne CC(C)C[C@@H](CN)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O ZINC000072127012 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000072127023 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1 ZINC000072127679 KB Annotated Mild CC(C)C[C@@H](CN)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000072127722 KB Annotated Anodyne CC(C)C[C@@H](CN)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000072127998 KB Annotated Anodyne 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COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@@H]([C@H](C)C(=O)O)[C@](C)(CC(=O)O)[C@H]4[C@@H](O)[C@@H]2O ZINC000084652737 KB Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)[C@@H](O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000084653110 KB Annotated Anodyne C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]21 ZINC000084653329 KB Annotated Anodyne C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]21 ZINC000084653330 KB Annotated Anodyne CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 ZINC000084668458 KB Annotated Mild CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 ZINC000084668459 KB Annotated Mild O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2O)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 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NC(=O)C1(NC(=O)[C@@H]2C[C@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)c2cnccn2)CC1 ZINC000008691377 KB Annotated Anodyne C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O ZINC000008692057 KB Annotated Bother CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O ZINC000008692063 KB Annotated Bother NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O ZINC000008692064 KB Annotated Bother NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)N[C@H](CC(=O)O)C(N)=O)NC1=O ZINC000008692065 KB Annotated Bother C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O ZINC000008829333 KB Annotated Bother NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1 ZINC000008829335 KB Annotated Bother C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1 ZINC000008829341 KB 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Annotated Anodyne in-vitro biogenic COc1cc(CCO)c2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21 ZINC000085488653 KB Annotated Anodyne in-vitro biogenic COc1c(OCNC[C@H](C)O)ccc2c1O[C@H]1c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085488689 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@]4(CO)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085488700 KB Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CO)cc1O[C@@H]1O[C@@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)O[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489377 KB Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CO)cc1O[C@@H]1O[C@H]([C@@H](O)OC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489426 KB Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)cc(CCCN=C(N)N)c1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489595 KB Annotated Mild in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(cc(OC)c(O)c4OC)C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489641 KB Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)ccc1O[C@@H]1O[C@@]2(CCc3c(cc(OC)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489719 KB Annotated Anodyne in-vitro biogenic COc1cc(C(=O)OC[C@H]2O[C@H]3Oc4c(cc(C(=O)O)cc4OC)CC[C@@H](N=C(N)N)C#CC[C@@](O)([C@H]3O)[C@@H]2O)cc(OC)c1O ZINC000085489803 KB Annotated Mild in-vitro biogenic COc1cc2c(c(OC)c1O)CC[C@]1(COC2=O)O[C@@H](Oc2c(CCCN=C(N)N)cc(C(=O)O)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085489811 KB Annotated Mild in-vitro biogenic COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(CCCN=C(N)N)cc(C(=O)O)c4c3OCCC4)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000085489835 KB Annotated Mild in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCNC)OC=C(C(=O)O[C@@H]2CCC3(CCCC3)C2)[C@H]1/C=C/c1c[n+](CCO)cc(C(=O)O)c1/N=C(\N)NCCCO ZINC000085493171 KB Annotated Mild in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCC2)[C@H]1/C=C/c1c[n+](CCO)cc(C(=O)O)c1/N=C(\N)NCCCO ZINC000085493182 KB Annotated Mild in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C/c1c[n+](CCO)cc(C(=O)O)c1/N=C(\N)NCCCO ZINC000085493193 KB Annotated Mild in-vitro biogenic CNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC3CCCC3)[C@@H](/C=C/c3c[n+](CCO)cc(C(=O)O)c3/N=C(\N)NCCCO)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)C1(O)O ZINC000085493202 KB Annotated Mild in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCC2)[C@H]1/C=C/c1c[n+](CCO)cc(C(=O)O)c1/N=C(\N)NCCCO ZINC000085493262 KB Annotated Mild in-vitro biogenic CN/C(N)=N/c1c(/C=C/[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C=C2CCCCC2)c[n+](CCO)cc1C(=O)O ZINC000085493357 KB Annotated Mild in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C/c1c[n+](CCO)cc(C(=O)O)c1/N=C(\N)NC ZINC000085493374 KB Annotated Mild in-vitro biogenic CNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC3CCCCC3)[C@@](O)(/C=C/c3cc(C(=O)O)c[n+](CCO)c3)[C@H]2C=C2CCCC2)O[C@H](CO)[C@@H](O)C1(O)O ZINC000085493418 KB Annotated Anodyne in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)OC)[C@H]1/C=C/c1cc(C(=O)O)c[n+](CCO)c1 ZINC000085493443 KB Annotated Mild in-vitro biogenic COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O)[C@H](C=C2CCCCC2)[C@@H]1/C=C/c1cc(C(=O)O)c[n+](CCO)c1 ZINC000085493463 KB Annotated Anodyne in-vitro biogenic O=C(OCC[C@H](O)CO)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C2CCCCC2)[C@@H]1/C=C/c1cc(C(=O)O)c[n+](CCO)c1 ZINC000085493483 KB Annotated Anodyne in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2c(cc(O)c3c2[C@H](O)C[C@@]2(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(CCCO)C(=O)O ZINC000085505287 KB Annotated Mild in-vitro biogenic O=C(O)[C@H]1Cc2cc(O)c3c(c2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)[C@@H](O)C[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085505295 KB Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3C[C@@H]2C(=O)O)ccc1O ZINC000085505303 KB Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2c(cc(O)c3c2CC[C@@]2(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(CCCO)C(=O)O ZINC000085505332 KB Annotated Mild in-vitro biogenic O=C(O)[C@H]1Cc2cc(O)c3c(c2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085505336 KB Annotated Mild in-vitro biogenic O=C(O)[C@H]1Cc2cc(O)c3c(c2N1C(=O)/C=C/c1ccc(O)cc1)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085505409 KB Annotated Anodyne in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@H](OC(=O)/C(C)=C/CC/C(C)=C\CO)C[C@@H]21 ZINC000085506210 KB Annotated Mild in-vitro biogenic C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6C[C@@H](O)[C@H]5[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O ZINC000085506913 KB Annotated Anodyne in-vitro biogenic CNC[C@@H](c1ccccc1)c1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]3O)c(O)c(O)c2c1=O ZINC000085506944 KB Annotated Mild in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4CCCO)cc(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O ZINC000085507106 KB Annotated Clean in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc4c(c(=O)c3c(O)c2O)CCc2cc(O)ccc2-4)[C@H](O)C(O)(O)[C@@H]1O ZINC000085507116 KB Annotated Clean in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4CCCO)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085507124 KB Annotated Clean in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=c4nc(C(C)C)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507198 KB Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=c4nc[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507225 KB Annotated Mild 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@]23OC(CCCO)=c4nc(CC)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507230 KB Annotated Mild in-vitro biogenic COC(=O)C1=C[C@@H]2CCC=C[C@H]([C@@H]1CC(=O)O)[C@@H]2O[C@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4nc[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507232 KB Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@]1(CO)O[C@H](CO)[C@]2(C=c3[cH-]c(C(C)C)nc3=C(CCCO)O2)[C@H](O)[C@]1(O)CC ZINC000085507241 KB Annotated Mild 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@]23OC(CCO)=c4nc(CC)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507249 KB Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]c(C(C)C)nc3=C(CCCO)O2)[C@H](O)[C@H]1O ZINC000085507285 KB Annotated Mild in-vitro biogenic CCc1[cH-]c2c(n1)=CO[C@]13C=2CC[C@](O)([C@H](O[C@@H]2[C@@H]4C=C(C(=O)OC)[C@@H](CC(=O)O)[C@H]2C=CCC4)O[C@@H]1CO)[C@H]3O ZINC000085507300 KB Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]23OC=c4nc(C(C)C)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507310 KB Annotated Mild 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@]23OC=c4nc(CC)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507317 KB Annotated Mild in-vitro biogenic COC(=O)C1=C[C@@H]2CCC=C[C@H]([C@@H]1CC(=O)O)[C@@H]2O[C@@H]1O[C@H](CO)[C@]23OC=c4nc[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507320 KB Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]cnc3=C(CCCO)O2)[C@H](O)[C@H]1O ZINC000085507328 KB Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]cnc3=C(CCCO)O2)[C@H](O)[C@]1(O)CC ZINC000085507331 KB Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]cnc3=C(CCO)O2)[C@H](O)[C@H]1O ZINC000085507337 KB Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]c(C(C)C)nc3=CO2)[C@H](O)[C@H]1O ZINC000085507346 KB Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]cnc3=CO2)[C@H](O)[C@H]1O ZINC000085507359 KB Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]cnc3=CO2)[C@H](O)[C@]1(O)CC ZINC000085507368 KB Annotated Mild in-vitro biogenic COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](Oc3cc4c(cc3O)C[C@@H](C(=O)O)/[N+]4=C\C=C3/C=C(C(=O)O)N[C@H](C(=O)O)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000085507413 KB Annotated Mild in-vitro biogenic COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](Oc3cc4c(cc3O)C[C@@H](C(=O)O)/[N+]4=C\C=C3/C=C(C(=O)O)N[C@@H](C(=O)O)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000085507416 KB Annotated Mild in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@](O)(NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]2CC=C[C@H]3C(=O)OC1=C23 ZINC000085507700 KB Annotated Anodyne in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]2CC=C(CNC)[C@H]3C(=O)OC1=C23 ZINC000085507704 KB Annotated Anodyne in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]2CC=C[C@H]3C(=O)OC1=C23 ZINC000085507740 KB Annotated Anodyne in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)O[C@@H](CO)O4 ZINC000085508234 KB Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)O[C@@H](CO)O4 ZINC000085508240 KB Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508252 KB Annotated Reactive in-vitro biogenic CNC(=N)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)O[C@@H](CO)O4 ZINC000085508275 KB Annotated Reactive in-vitro biogenic N=C1NCCC#C[C@@]2(O)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](ON1)[C@H]2OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508294 KB Annotated Reactive in-vitro biogenic CNC[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2ccc3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](ONC(=N)NC)[C@@H]1O ZINC000085508302 KB Annotated Reactive in-vitro biogenic CNC(=N)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508313 KB Annotated Reactive in-vitro biogenic O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2ccc3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)O[C@@H](CO)O5)[C@@H](O)[C@@H]1O ZINC000085508371 KB Annotated Reactive in-vitro biogenic CNC[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2ccc3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](O)[C@@H]1O ZINC000085508405 KB Annotated Reactive in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)OC[C@@H]21 ZINC000085509085 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085509108 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@@]13CCc4cccc5c4=C([CH+]N=5)c4c5c(cc(c41)OC[C@@H]23)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@]1(O)CC5 ZINC000085509132 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccc(N)nc3)OC[C@@H]21 ZINC000085509175 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCC3)[C@@H]21 ZINC000085509211 KB Annotated Anodyne in-vitro biogenic COc1c(OCO)ccc2c1O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCC3)[C@@H]21 ZINC000085509214 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@]1(O)CC4 ZINC000085509257 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085509280 KB Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H]([C@H](CN)OC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509333 KB Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](CN)OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085509345 KB Annotated Anodyne in-vitro biogenic COc1c(OCO)ccc2c1O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509381 KB Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]3O[C@H](C(=O)/C=C/c4cc(O)c(O)cc4CO)[C@@H](CO)C[C@H]32)cc1O ZINC000085509515 KB Annotated Mild in-vitro biogenic CNC[C@@]1(OCC(=O)/C=C/c2cc(O)c(O)cc2CO)C[C@](OCC(=O)/C=C/c2ccc(OCCN)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O ZINC000085509571 KB Annotated Mild in-vitro biogenic C[C@@H]1OC=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H]3N(CC[C@@]34C(=O)Nc3ccccc34)C[C@H]12 ZINC000085509701 KB Annotated Anodyne in-vitro biogenic C[C@@H]1OC=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H]3N(CC[C@]34C(=O)Nc3ccccc34)C[C@H]12 ZINC000085530872 KB Annotated Anodyne in-vitro biogenic COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C ZINC000085531534 KB Annotated Mild in-vitro biogenic C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000085543589 KB Annotated Clean N[C@@H](CCOc1ccc([C@@H](NC=O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O ZINC000085550341 KB Annotated Anodyne CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(C)=O)NC1=O ZINC000085554920 KB Annotated Anodyne C[C@H]1C[C@@H]2OC(=O)[C@]3(Oc4ccc(-c5ccc6c(c5O)C(=O)[C@@]5(O)[C@@H]7C[C@H](C)[C@H](O)[C@@]5(O6)C(=O)O7)c(O)c4C(=O)[C@@]23O)[C@H]1O ZINC000085559963 KB Annotated Anodyne COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)c3C(=O)[C@@]1(O)[C@@H](O)C[C@H](C)[C@@H]2O ZINC000085559969 KB Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)[C@@H](C)O)N3[C@@H](C#N)[C@@H](C2)N1C ZINC000085562234 KB Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 ZINC000085566085 KB Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 ZINC000085566087 KB Annotated Clean in-man CCOC(=O)[C@H]1Cc2c(O[C@@H]3O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OC)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567184 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OC)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@]1(O)CCO ZINC000085567187 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@]3(O)CCCO)c(OC)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567190 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OCCNC)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567199 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OCCNC)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567202 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567203 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OC)c3occ4c3c2[C@@H](C[C@@H]2C(=O)NC[C@@H]42)C1 ZINC000085567206 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OCCCCO)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567207 KB Annotated Anodyne in-vitro biogenic COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c3c([C@@H]4CNC(=O)C4)coc13)C[C@H]1C#CCCCOC(=O)[C@H]1C2 ZINC000085567224 KB Annotated Mild in-vitro biogenic CCOC(=O)[C@@H]1CCc2c(c(O[C@@H]3O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c3occ([C@@H]4CNC(=O)C4)c23)C1 ZINC000085567235 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1CCc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OC)c3occ([C@H]4CNC(=O)C4)c23)C1 ZINC000085567237 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCCNC)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567246 KB Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1CCc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCCNC)c3occ([C@@H]4CNC(=O)C4)c23)C1 ZINC000085567262 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@@H]3CNC(=O)C3)coc2c(OC)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567281 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@@H]3CNC(=O)C3)coc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CCO ZINC000085567284 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@@H]3CNC(=O)C3)coc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CCCO ZINC000085567287 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@@H]3CNC(=O)C3)coc2c(OCCNC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567299 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c(CCO)coc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CCO ZINC000085567341 KB Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c(CCO)coc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CCCO ZINC000085567342 KB Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)CC1=C4C=C[C@@]5(O3)O[C@]4([C@H](O)NN1)[C@@H](O)[C@H](O)[C@H]5O)C2=O ZINC000085568704 KB Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@]1(O)CCC4=C(C1)NN[C@@H](O)[C@]41O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]1O)C2=O ZINC000085568713 KB Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c(c4c(=O)[nH]ccc14)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000085568750 KB Annotated Clean in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@](O)(CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)c(CNC(=N)NC)c(O)c1C2=O ZINC000085568780 KB Annotated Clean in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)c([C@H](CCO)NC(=N)NC)c(O)c1C2=O ZINC000085568782 KB Annotated Clean in-vitro biogenic CNC(=N)N[C@@H]1CCCc2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)c(CO)c1C3=O ZINC000085568785 KB Annotated Clean in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(CCC=O)c(CNC(=N)NC)c(O)c1C2=O ZINC000085568795 KB Annotated Mild in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)c(CNC(=N)NC)c(O)c1C2=O ZINC000085568801 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCc2ccc(N)nc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O ZINC000085568804 KB Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](CCO)c1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568813 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCc2ccc(N)nc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@](O)(CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568822 KB Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](CCO)c1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O ZINC000085568828 KB Annotated Clean in-vitro biogenic CNC(=N)N[C@@H]1CCCc2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)cc1C3=O ZINC000085568835 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCC=O)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568838 KB Annotated Mild in-vitro biogenic CNC(=N)N[C@@H]1CCCc2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)c(CO)c1C3=O ZINC000085568842 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568846 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568849 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCC=O)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O ZINC000085568855 KB Annotated Mild in-vitro biogenic CNC(=N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O ZINC000085568858 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O ZINC000085568862 KB Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](CCO)c1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568869 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@](O)(CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568870 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCC=O)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568877 KB Annotated Mild in-vitro biogenic CNC(=N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568879 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CC2(c3ccc(N)nc3)CCNCC2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568883 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568893 KB Annotated Clean in-vitro biogenic CNC(=N)NCc1c(C[C@H](CCCO)c2ccc(N)nc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568896 KB Annotated Clean in-vitro biogenic COc1cc(O[C@@H]2O[C@](O)(CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000085568964 KB Annotated Clean in-vitro biogenic COc1cc(O[C@@H]2O[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc(O)c1C2=O ZINC000085568986 KB Annotated Clean in-vitro biogenic N[C@@H](CCCC[C@@H](CC[C@H](N)C(=O)O)c1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@H](N)C(=O)O)cc1CC[C@H](N)C(=O)O)C(=O)O ZINC000085569092 KB Annotated Anodyne in-man N[C@@H](CCCC[C@@H](CC[C@H](N)C(=O)O)c1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@@H](N)C(=O)O)cc1CC[C@H](N)C(=O)O)C(=O)O ZINC000085569097 KB Annotated Anodyne in-man N[C@@H](CCCC[C@@H](CC[C@H](N)C(=O)O)c1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@H](N)C(=O)O)cc1CC[C@@H](N)C(=O)O)C(=O)O ZINC000085569099 KB Annotated Anodyne in-man N[C@@H](CCCC[C@@H](CC[C@H](N)C(=O)O)c1c(CC[C@H](N)C(=O)O)c[n+](CCCC[C@@H](N)C(=O)O)cc1CC[C@@H](N)C(=O)O)C(=O)O ZINC000085569102 KB Annotated Anodyne in-man CC(=O)O[C@]1(CO)CO[C@H](O[C@H]2[C@@H](Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O ZINC000085580695 KB Annotated Anodyne in-man CC(=O)O[C@@]1(CO)CO[C@H](O[C@H]2[C@@H](Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O ZINC000085580700 KB Annotated Anodyne in-man CC(=O)O[C@]1(CO)CO[C@@H](O[C@H]2[C@@H](Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O ZINC000085580703 KB Annotated Anodyne in-man CC(=O)O[C@@]1(CO)CO[C@@H](O[C@H]2[C@@H](Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O ZINC000085580706 KB Annotated Anodyne in-man O=CN(O)CCCCC[C@@H](NC(=O)[C@@H]1CO/C(=C2/C=CC=CC2=O)N1)C(=O)OCCC(=O)N[C@@H]1CCCCN(O)C1=O ZINC000085590228 KB Annotated Mild in-vitro O=CN(O)CCCCC[C@@H](NC(=O)[C@@H]1CO/C(=C2/C=CC=CC2=O)N1)C(=O)OCCC(=O)N[C@H]1CCCCN(O)C1=O ZINC000085590237 KB Annotated Mild in-vitro CNCc1cccc2c1CN(CC(=O)c1c(C)cc3cc(OC)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@]4(O)CO)c3c1O)C2=O ZINC000085592479 KB Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@]3(O)C=C[C@H](N)[C@H](CC=O)C3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1CO ZINC000085592522 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000085593033 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593034 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000085593037 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3c4cc5c(c(OC[C@H](O)CC=O)c4O[C@H]4O[C@@H](COC[C@@H]3CCCO)[C@H](O)[C@@H](O)[C@@H]4O)C(=O)c3ccccc3C5=O)C2=N1 ZINC000085593039 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OC[C@H](O)CC=O)c3O[C@H]3O[C@@H](C5(O)CCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3cc(CO)ccc3C4=O)C2=N1 ZINC000085593046 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593060 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000085593062 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3c4cc5c(c(OCCO)c4O[C@H]4O[C@@H](COC[C@@H]3CCCO)[C@H](O)[C@@H](O)[C@@H]4O)C(=O)c3ccccc3C5=O)C2=N1 ZINC000085593064 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H](CCCO)c3cc4c(c(OC[C@H](O)CC=O)c3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593069 KB Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593079 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593086 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H](CCCO)c3cc4c(c(O)c3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593115 KB Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(O)c3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593117 KB Annotated Clean in-vitro biogenic NC(N)=NCc1cc2c(c(O)c1O[C@H]1O[C@@H](C3(O)CCCCC3)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1C2=O ZINC000085593156 KB Annotated Mild in-vitro biogenic NC(N)=NCc1cc2c(c(O)c1O[C@H]1O[C@@H](C3(O)CCCC3)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1C2=O ZINC000085593159 KB Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593458 KB Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCN=C(N)N)c(C)c(O)c1C2=O ZINC000085593460 KB Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCO)c(O)c1C2=O ZINC000085593474 KB Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCN=C(N)N)c(C)c(O)c1C2=O ZINC000085593499 KB Annotated Mild in-vitro biogenic CNCC[C@]1(CC[C@H]2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2[N+]2=CC3=CC=NC3=C2)C[C@H]1OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO ZINC000085593667 KB Annotated Reactive in-vitro biogenic CNCC[C@]1(CC[C@@H]2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2[N+]2=CC3=CC=NC3=C2)C[C@H]1OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000085593719 KB Annotated Reactive in-vitro biogenic CNCC[C@]1(C)Oc2c(cc3c(=O)cc(C)oc3c2[N+]2=CC3=CC=NC3=C2)C[C@H]1OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000085593752 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(CC[C@@H]1CNC(=O)C1)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593756 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CCCO)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593759 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593764 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@@]1(CCC[C@@H]([C@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593768 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c(CCO)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593775 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=C(O)C=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593779 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c(CCCO)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593782 KB Annotated Reactive in-vitro biogenic CNCC[C@]1(CC[C@@H]2CNC(=O)C2)Oc2cc3oc(C)cc(=O)c3cc2C[C@H]1OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000085593789 KB Annotated Reactive in-vitro biogenic CNCC[C@]1(C)Oc2cc3oc(C)cc(=O)c3cc2C[C@H]1OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO ZINC000085593793 KB Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(CC[C@@H]1CNC(=O)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593796 KB Annotated Reactive in-vitro biogenic 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C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000095539225 KB Annotated Mild CN1C(=O)[C@@H](CCCCNC(=O)c2ccc(NNC(=O)OC(C)(C)C)nc2)NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N ZINC000095539859 KB Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095540174 KB Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095540175 KB Annotated Reactive Nc1nc(N)nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)n1 ZINC000095540253 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095540633 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095540791 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095540792 KB Annotated Anodyne C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H]1[C@]21CO1 ZINC000095540807 KB Annotated Anodyne C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H]1[C@]21CO1 ZINC000095540808 KB Annotated Anodyne C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]1[C@]21CO1 ZINC000095540809 KB Annotated Anodyne C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/c1ccccc1)O[C@@H]1C[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]1[C@]21CO1 ZINC000095540810 KB Annotated Anodyne CC[C@H]1[C@H](O)[C@H]([C@@H](CO)[C@@]2(O)[C@@H](O)C[C@H]3C4=CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]1(C)CO ZINC000095542848 KB Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000095542984 KB Annotated Clean CC(=O)OC[C@]12[C@H](O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2O)[C@]4(C)O ZINC000095543054 KB Annotated Anodyne CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095544249 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000095544285 KB Annotated Mild NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095544747 KB Annotated Anodyne NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095545391 KB Annotated Anodyne NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095545392 KB Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095545621 KB Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1 ZINC000095545816 KB Annotated Mild CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N)C(C)C ZINC000095546056 KB Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CNCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546088 KB Annotated Anodyne CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546339 KB Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CC(C)C)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546341 KB Annotated Anodyne CC(C)[C@@H]1OC(=O)[C@@H](C)N(O)C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@@](C)(O)CCCc1ccccc1 ZINC000095546411 KB Annotated Anodyne O=C1[C@H]2O[C@H](OC/C=C/CO[C@H]3O[C@H](C(=O)N(Cc4cnc5ccccc5n4)Cc4ccc(cc4)CN1Cc1cnc4ccccc4n1)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O ZINC000095547355 KB Annotated Anodyne CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](CC(N)=O)O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H](O)[C@H]2O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000095547380 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000095548003 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000095548189 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000095548190 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000095548945 KB Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000095548946 KB Annotated Mild CN[C@@H](C)[C@H]1CC[C@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)OC[C@@H]3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)[C@@H](O[C@H]3OC[C@](C)(O)[C@@H](NC)[C@@H]3O)[C@@H]2O)O1 ZINC000095549275 KB Annotated Anodyne CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](NC(=O)OC[C@@H]3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@H](N)[C@@H](O[C@H]3O[C@@H]([C@@H](C)NC)CC[C@@H]3N)[C@H]2O)OC[C@]1(C)O ZINC000095549276 KB Annotated Anodyne CN[C@@H](C)[C@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)OC[C@@H]3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)[C@@H](O[C@H]3OC[C@](C)(O)[C@@H](NC)[C@@H]3O)[C@@H]2O)O1 ZINC000095549277 KB Annotated Anodyne CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](NC(=O)OC[C@@H]3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@H](N)[C@@H](O[C@H]3O[C@@H]([C@@H](C)NC)CC[C@H]3N)[C@H]2O)OC[C@]1(C)O ZINC000095549278 KB Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095550064 KB Annotated Anodyne in-vitro CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095550065 KB Annotated Anodyne in-vitro CO[C@@H]1C=NN2C(=O)[C@H]3CCCNN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H]3C[C@@]4(O)c5ccc(Cl)cc5N[C@H]4N3C(=O)[C@H]3CCCNN3C(=O)[C@H](C)N(C)C(=O)[C@@H]2C1 ZINC000095550178 KB Annotated Anodyne CO[C@@H]1C=NN2C(=O)[C@H]3CCCNN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H]3C[C@@]4(O)c5ccc(Cl)cc5N[C@H]4N3C(=O)[C@H]3CCCNN3C(=O)[C@H](C)N(C)C(=O)[C@H]2C1 ZINC000095550179 KB Annotated Anodyne CO[C@H]1C=NN2C(=O)[C@H]3CCCNN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H]3C[C@@]4(O)c5ccc(Cl)cc5N[C@H]4N3C(=O)[C@H]3CCCNN3C(=O)[C@H](C)N(C)C(=O)[C@@H]2C1 ZINC000095550180 KB Annotated Anodyne CO[C@H]1C=NN2C(=O)[C@H]3CCCNN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H]3C[C@@]4(O)c5ccc(Cl)cc5N[C@H]4N3C(=O)[C@H]3CCCNN3C(=O)[C@H](C)N(C)C(=O)[C@H]2C1 ZINC000095550181 KB Annotated Anodyne 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CS[C@@]1(CO)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@@]34c5ccccc5N[C@@H]3N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000095551593 KB Annotated Anodyne CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)COCCN1C(=O)c2ccccc2S1(=O)=O)C(=O)OCC ZINC000095553248 KB Annotated Anodyne CC(C)[C@H](NC(=O)NNC(=O)NNC(=O)CCCOc1ccc2ccc(OCCCC(=O)NNC(=O)NNC(=O)N[C@H](C(N)=O)C(C)C)cc2c1)C(N)=O ZINC000095557475 KB Annotated Reactive C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000095558202 KB Annotated Clean C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000095558566 KB Annotated Anodyne CO[C@]12C[C@]3(C)O[C@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]2C[C@]31O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000095564226 KB Annotated Clean 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COc1cccc2c1[C@H](O)c1c(O)c3c(c(O)c1[C@@H]2O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 ZINC000095618695 KB Annotated Anodyne in-man COc1cccc2c1[C@H](O)c1c(O)c3c(c(O)c1[C@@H]2O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 ZINC000095618696 KB Annotated Anodyne in-man COc1cccc2c1[C@H](O)c1c(O)c3c(c(O)c1[C@@H]2O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 ZINC000095618697 KB Annotated Anodyne in-man COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O ZINC000095619867 KB Annotated Clean in-man C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=CO[C@H]\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C ZINC000095620039 KB Annotated Anodyne in-man endogenous C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=CO[C@@H]\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C ZINC000095620040 KB Annotated Anodyne in-man endogenous CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095627942 KB Annotated Mild in-vitro COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000095630265 KB Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)/[N+](=C/C=C3/C=C(C(=O)O)N[C@H](C(=O)O)C3)[C@H](C(=O)O)C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000095630267 KB Annotated Mild in-vitro COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)C[C@@H](C(=O)O)/[N+]4=C\C=C3\C=C(C(=O)O)N[C@H](C(=O)O)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000095630268 KB Annotated Mild in-vitro COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O ZINC000095630284 KB Annotated Anodyne in-vitro COc1cc(/C=C/C(=O)OCCCC/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000095635830 KB Annotated Mild in-vitro C=C[C@H](C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1 ZINC000095635851 KB Annotated Mild in-vitro C=C[C@@H](C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1 ZINC000095635852 KB Annotated Mild in-vitro COc1cc(/C=C/C(=O)OCCC/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc(OC)c1O ZINC000095635893 KB Annotated Mild in-vitro COc1cc(/C=C/C(=O)OCCC/C(=N\OS(=O)(=O)O)S[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2CO)cc(OC)c1O ZINC000095635894 KB Annotated Mild in-vitro COc1cc(/C=C/C(=O)OCCC/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2CO)cc(OC)c1O ZINC000095635895 KB Annotated Mild in-vitro O=CN(O)CCCCC[C@H](NC(=O)[C@@H]1CO/C(=C2/C=CC=CC2=O)N1)C(=O)OCCC(=O)N[C@@H]1CCCCN(O)C1=O ZINC000095635933 KB Annotated Mild in-vitro O=CN(O)CCCCC[C@H](NC(=O)[C@@H]1CO/C(=C2/C=CC=CC2=O)N1)C(=O)OCCC(=O)N[C@H]1CCCCN(O)C1=O ZINC000095635934 KB Annotated Mild in-vitro C[C@H]1O[C@@H]2C[C@@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@]1(C)CN2C(=O)NC1=O ZINC000095636055 KB Annotated Anodyne in-vitro C[C@@H]1O[C@@H]2C[C@@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@]1(C)CN2C(=O)NC1=O ZINC000095636056 KB Annotated Anodyne in-vitro C[C@H]1O[C@@H]2C[C@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@]1(C)CN2C(=O)NC1=O ZINC000095636528 KB Annotated Anodyne in-vitro C[C@@H]1O[C@@H]2C[C@H]1O[P@@](=O)(O)OC[C@@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(c(=O)[nH]c1=O)C[C@]1(C)CN2C(=O)NC1=O ZINC000095636529 KB Annotated Anodyne in-vitro NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](O)C[C@H](C(=O)O)[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1 ZINC000095661602 KB Annotated Anodyne in-vitro NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](O)C[C@H](C(=O)O)[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1 ZINC000095661604 KB Annotated Anodyne in-vitro NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)[C@@H](O)C[C@H](C(=O)O)[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1 ZINC000095661607 KB Annotated Anodyne in-vitro NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=O)[C@@H](O)C[C@H](C(=O)O)[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1 ZINC000095661609 KB Annotated Anodyne in-vitro C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](C[C@@H](O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095785583 KB Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O[C@@H]2OC=C(C(=O)O)[C@H]3C[C@H](O)[C@H](C)[C@@H]23)ccc1O ZINC000095909409 KB Annotated Anodyne in-vitro biogenic C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)OC=C(C(=O)O)[C@H]1CCO ZINC000095909412 KB Annotated Mild in-vitro biogenic Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)c(CC(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)c1 ZINC000095909421 KB Annotated Anodyne in-vitro biogenic CC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC)NC(=O)[C@@H]2[C@@H](Cl)[C@H](Cl)CN2C1=O ZINC000095909680 KB Annotated Reactive in-vitro biogenic C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2C[C@@H](O)[C@@H]1C3 ZINC000095910256 KB Annotated Mild C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3 ZINC000095910257 KB Annotated Mild C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O[C@@H]5O[C@H](CO[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@@]4(C)[C@@H]2C[C@@H](O)[C@@H]1C3 ZINC000095910258 KB Annotated Mild CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095910505 KB Annotated Anodyne COc1ccc(C(=O)OC[C@]2(O)CO[C@@H](OC[C@H]3C[C@H](Oc4cc(O)c5c(c4)C[C@@H](C)OC5=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1OC ZINC000095910721 KB Annotated Anodyne in-vitro biogenic C[C@@]1(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC[C@H](C(O)(CO)CO)CC3=CC[C@@H]12 ZINC000095911379 KB Annotated Anodyne in-vitro biogenic CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095911390 KB Annotated Mild in-vitro biogenic COc1ccc(CCC(=O)O[C@H]2[C@H](CO)O[C@H](OCCc3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000095911425 KB Annotated Clean in-vitro biogenic C/C=C1\[C@H]2OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095911532 KB Annotated Clean in-vitro biogenic C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CC(=O)c1ccoc1 ZINC000095911704 KB Annotated Mild O=C(/C=C\c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2cc3c(cc2O)C[C@@H](C(=O)O)/[N+]3=C\C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095911776 KB Annotated Mild in-vitro biogenic C[C@]12CC[C@H]3[C@@H](CC[C@]4(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=CCC[C@]34O)[C@@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1 ZINC000095911852 KB Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@]4(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5O[C@H]5CC[C@]34O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000095911854 KB Annotated Anodyne COc1ccc(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1OC ZINC000095912203 KB Annotated Anodyne in-vitro biogenic COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1OC ZINC000095912206 KB Annotated Anodyne in-vitro biogenic O=C(Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC/C(=C/CO)CO)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@](O)(OC(=O)Cc2ccc(O)c(O)c2)[C@@H]1O ZINC000095912279 KB Annotated Clean in-vitro biogenic O=C(Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC/C(=C/CO)CO)[C@H](O)[C@](O)(OC(=O)Cc2ccc(O)c(O)c2)[C@@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000095912280 KB Annotated Clean in-vitro biogenic COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O ZINC000095912487 KB Annotated Anodyne C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC[C@H](C)[C@@H]3C[C@H](OC(=O)C[C@H]21)[C@H](C)[C@H]3CO ZINC000095912520 KB Annotated Anodyne in-vitro biogenic C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC[C@H](C)[C@@H]3C[C@H](O)[C@H](C)[C@H]3COC(=O)C[C@H]21 ZINC000095912521 KB Annotated Anodyne in-vitro biogenic 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