CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000001125454 JD Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000001125458 JD Annotated Anodyne Cn1c(=O)c2ncn(C/C(O)=N/c3ccc(I)cc3Cl)c2n(C)c1=O ZINC000001131788 JD Annotated Anodyne CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000001490934 JD Annotated Anodyne CN1C=CCC(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000100021444 JD Annotated Anodyne CN1C=CCC(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000100021446 JD Annotated Anodyne CN1C=CCC(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000100021461 JD Annotated Anodyne CN1C=CCC(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000100021465 JD Annotated Anodyne CN1C=CCC(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000100021512 JD Annotated Anodyne CN1C=CCC(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000100021513 JD Annotated Anodyne CN1C=CCC(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000100021515 JD Annotated Anodyne CN1C=CCC(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000100021517 JD Annotated Anodyne CN1C=CCC(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000100021521 JD Annotated Anodyne CN1C=CCC(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000100021524 JD Annotated Anodyne CN1C=CCC(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000100021526 JD Annotated Anodyne CN1C=CCC(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000100021528 JD Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/OCc1ccccc1)C[C@@H](O)[C@H]3O ZINC000100024079 JD Annotated Mild CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@@H](NC(=O)c2nccnc2C(=O)O)CC1 ZINC000100032366 JD Annotated Reactive in-vivo CN1C=C[C@H](C[C@@H]2C=CN(C)C=C2C(=O)NCCCC(=O)O)C(C(=O)NCCCC(=O)O)=C1 ZINC000100042864 JD Annotated Anodyne CN1C=C[C@@H](C[C@@H]2C=CN(C)C=C2C(=O)NCCCC(=O)O)C(C(=O)NCCCC(=O)O)=C1 ZINC000100042870 JD Annotated Anodyne CN1C=C[C@H](C[C@H]2C=CN(C)C=C2C(=O)NCCCC(=O)O)C(C(=O)NCCCC(=O)O)=C1 ZINC000100042875 JD Annotated Anodyne CN1C=CC(C(=O)OC[C@@H]2CC[C@H](n3ccc(NC(=O)C4=CN(C)C=CC4)nc3=O)O2)C=C1 ZINC000100049284 JD Annotated Anodyne CN1C=CC(C(=O)OC[C@H]2CC[C@H](n3ccc(NC(=O)C4=CN(C)C=CC4)nc3=O)O2)C=C1 ZINC000100049288 JD Annotated Anodyne CN1C=CC(C(=O)OC[C@@H]2CC[C@@H](n3ccc(NC(=O)C4=CN(C)C=CC4)nc3=O)O2)C=C1 ZINC000100049291 JD Annotated Anodyne CN1C=CC(C(=O)OC[C@H]2CC[C@@H](n3ccc(NC(=O)C4=CN(C)C=CC4)nc3=O)O2)C=C1 ZINC000100049295 JD Annotated Anodyne C[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000100053593 JD Annotated Bother in-man C[N+]1([C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000100053597 JD Annotated Bother in-man Cc1cnc(/C(O)=N\CCc2ccc(S(=O)(=O)N/C(O)=N\[C@@H]3CC[C@@H](O)CC3)cc2)cn1 ZINC000100054513 JD Annotated Mild in-man CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)NCc3ccccn3)c(F)c2)C(=O)O1 ZINC000100058913 JD Annotated Anodyne CN(C)C(=O)[C@@H]([C@H]1CC[C@@H]([C@H]2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 ZINC000100071171 JD Annotated Anodyne CN(C)C(=O)[C@@H]([C@@H]1CC[C@H]([C@@H]2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 ZINC000100071174 JD Annotated Anodyne CN(C)C(=O)[C@@H]([C@@H]1CC[C@@H]([C@H]2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 ZINC000100071178 JD Annotated Anodyne CN(C)C(=O)[C@@H]([C@@H]1CC[C@@H]([C@@H]2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 ZINC000100071181 JD Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@@H](O)O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@H]1O ZINC000100076377 JD Annotated Anodyne in-vitro biogenic C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCc2cn(nn2)CCCC1=O ZINC000100082746 JD Annotated Anodyne N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000100082976 JD Annotated Mild N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000100082980 JD Annotated Mild NC(=O)[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2CNC[C@H]21 ZINC000100082997 JD Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@H](O)O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@H]1O ZINC000100087997 JD Annotated Anodyne in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCOC)[C@@H]2N1Cc1ccccc1OC ZINC000100091026 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N(C(=O)COC)[C@@H]21 ZINC000100091229 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)COC)[C@@H](C(=O)N2CCc3ccccc3C2)[C@@H]1CO ZINC000100091577 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCOC)[C@H]2N1Cc1ccccc1OC ZINC000100091640 JD Annotated Anodyne O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 ZINC000100133353 JD Annotated Anodyne C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C#Cc5cccnc5)cc4[C@@H]32)=N1 ZINC000100136958 JD Annotated Mild C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C#Cc5cccnc5)cc4[C@@H]32)=N1 ZINC000100136961 JD Annotated Mild C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C#Cc5cccnc5)cc4[C@H]32)=N1 ZINC000100136968 JD Annotated Mild C[C@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C#Cc5cccnc5)cc4[C@H]32)=N1 ZINC000100136969 JD Annotated Mild C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)CC ZINC000100140050 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)CC ZINC000100140054 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)NCCC)[C@@H](C(=O)NCCN2CCCC2)[C@@H]1CO ZINC000100140970 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCC3)N(C(=O)NCCC)[C@@H]21 ZINC000100140972 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1ccccc1C ZINC000100141521 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1ccccc1C ZINC000100141523 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC ZINC000100142539 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)COC ZINC000100142543 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1cccc(C)c1 ZINC000100142704 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1 ZINC000100142706 JD Annotated Anodyne C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1 ZINC000100194119 JD Annotated Anodyne investigational C=C1[C@]2(C)OC(=O)[C@]34O[C@H]2C2=C(CO)[C@@]5(CC[C@]2(C)[C@]13C(=O)O[C@@H]4C)[C@H](O)CC(=O)OC5(C)C ZINC000100268161 JD Annotated Mild C=C1[C@]2(C)OC(=O)[C@]34O[C@H]2C2=C(CO)[C@@]5(CC[C@]2(C)[C@]13C(=O)O[C@H]4C)[C@H](O)CC(=O)OC5(C)C ZINC000100268164 JD Annotated Mild C=C1[C@]2(C)OC(=O)[C@@]34O[C@H]2C2=C(CO)[C@@]5(CC[C@]2(C)[C@]13C(=O)O[C@@H]4C)[C@H](O)CC(=O)OC5(C)C ZINC000100268166 JD Annotated Mild C=C1[C@]2(C)OC(=O)[C@@]34O[C@H]2C2=C(CO)[C@@]5(CC[C@]2(C)[C@]13C(=O)O[C@H]4C)[C@H](O)CC(=O)OC5(C)C ZINC000100268172 JD Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(=O)[C@H](O)C(C)C)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 ZINC000100269259 JD Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(=O)[C@@H](O)C(C)C)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 ZINC000100269263 JD Annotated Mild Cc1c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cnn1-c1ccccc1 ZINC000100270054 JD Annotated Anodyne Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cnn1-c1ccccc1 ZINC000100270058 JD Annotated Anodyne Cc1c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cnn1-c1ccccc1 ZINC000100270062 JD Annotated Anodyne Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cnn1-c1ccccc1 ZINC000100270065 JD Annotated Anodyne Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1F ZINC000100292342 JD Annotated Anodyne Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1F ZINC000100292343 JD Annotated Anodyne Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F ZINC000100292345 JD Annotated Anodyne Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F ZINC000100292347 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@@H](O)C/C=C(C)/C=C/[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C ZINC000100302765 JD Annotated Anodyne in-vitro CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@@H](O)C/C=C(C)/C=C/[C@@H](O)C[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C ZINC000100302768 JD Annotated Anodyne in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000100365101 JD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(N)=O ZINC000100378998 JD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(N)=O ZINC000100379001 JD Annotated Anodyne COC1=CC=C/C(=C\NNC(=O)c2[nH]c(C)c(C(=O)NN/C=C3\C=CC=C(OC)C3=O)c2C)C1=O ZINC000100431757 JD Annotated Reactive COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1C ZINC000100447023 JD Annotated Mild COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1C ZINC000100447028 JD Annotated Mild O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 ZINC000100455099 JD Annotated Anodyne O=C1/C(=N/Nc2cc(Cl)ccc2O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(O)c21 ZINC000100496516 JD Annotated Mild CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N+]3(C[C@H](O)CN(CC)CC)[C@@H]1O ZINC000100524600 JD Annotated Bother in-man COC1=CC=C/C(=C\NNC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)C1=O ZINC000100527751 JD Annotated Reactive CCOC(=O)/C=c1/s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)Nc1ccccc1 ZINC000100531596 JD Annotated Anodyne C=CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C1\C(=O)N(CC)C(=S)N1C ZINC000100534815 JD Annotated Mild COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN/C=C2/C(=O)C(C)=NC=C2CO)c1 ZINC000100564286 JD Annotated Reactive CCOC(=O)/C=c1/s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000100596408 JD Annotated Anodyne C[C@@H]1CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(C)(C)C)nc3C(F)(F)F)C2)C1=O ZINC000100616925 JD Annotated Anodyne C[C@@H]1CC[C@@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2CC[C@H]3OCC(=O)[C@H]32)CC1 ZINC000100630444 JD Annotated Anodyne C[C@@H]1CC[C@@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1 ZINC000100630448 JD Annotated Anodyne C[C@@H]1CC[C@@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1 ZINC000100630450 JD Annotated Reactive C[C@@H]1CC[C@@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1 ZINC000100630452 JD Annotated Reactive O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000100667959 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000100667963 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000100667966 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000100667969 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000100667973 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000100667977 JD Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000100732911 JD Annotated Clean CC1(C)[C@@]2(O)[C@@]1(O)[C@@](O)(Cc1ccccc1)[C@@](O)(Cc1ccccc1)[C@H](O)[C@]2(O)Cc1ccccc1 ZINC000100735742 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2C)cc1 ZINC000100740338 JD Annotated Anodyne COc1cc([C@H]2[C@@H]3C[C@@H]([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@@H]4[C@H]2CO[C@]4(O)C3=O)ccc1O ZINC000100773806 JD Annotated Anodyne in-man endogenous COc1cc([C@@H]2[C@@H]3C[C@@H]([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@@H]4[C@H]2CO[C@]4(O)C3=O)ccc1O ZINC000100773808 JD Annotated Anodyne in-man endogenous COc1cc([C@H]2[C@@H]3C[C@@H]([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@@H]4[C@@H]2CO[C@]4(O)C3=O)ccc1O ZINC000100773809 JD Annotated Anodyne in-man endogenous COc1cc([C@@H]2[C@@H]3C[C@@H]([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@@H]4[C@@H]2CO[C@]4(O)C3=O)ccc1O ZINC000100773813 JD Annotated Anodyne in-man endogenous C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@@H](O)C1=C(C)[C@]2(C=CC(=O)OC2(C)C)CC[C@]13C ZINC000100777527 JD Annotated Mild in-man endogenous C=C1[C@]23C(=O)O[C@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@@H](O)C1=C(C)[C@]2(C=CC(=O)OC2(C)C)CC[C@]13C ZINC000100777530 JD Annotated Mild in-man endogenous C=C1[C@@]2(C)OC(=O)[C@@]3(O)[C@H](C)OC(=O)[C@]13[C@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2O ZINC000100777531 JD Annotated Mild in-man endogenous C=C1[C@@]2(C)OC(=O)[C@@]3(O)[C@@H](C)OC(=O)[C@]13[C@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2O ZINC000100777534 JD Annotated Mild in-man endogenous C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@@]1(C)O[C@H]21 ZINC000100777829 JD Annotated Mild in-man endogenous C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@H]21 ZINC000100777832 JD Annotated Mild in-man endogenous C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000100777833 JD Annotated Mild in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@@H]3O[C@@]312 ZINC000100778993 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@@]312 ZINC000100778994 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@H]3O[C@@]312 ZINC000100778996 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@@]312 ZINC000100778997 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@@H]3O[C@@]312 ZINC000100779010 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@@]312 ZINC000100779011 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@H]3O[C@@]312 ZINC000100779014 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@@]312 ZINC000100779018 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@H]12 ZINC000100779101 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@H]12 ZINC000100779102 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@@H]12 ZINC000100779108 JD Annotated Anodyne in-man endogenous CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 ZINC000100779110 JD Annotated Anodyne 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](O)[C@@H](O)[C@@H]1O ZINC000100782397 JD 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](O)[C@@H](O)[C@@H]1O ZINC000100782402 JD 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](O)[C@@H](O)[C@@H]1O ZINC000100782404 JD 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](O)[C@@H](O)[C@@H]1O ZINC000100782405 JD 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 ZINC000100782410 JD 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 ZINC000100782412 JD 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 ZINC000100782413 JD 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 ZINC000100782416 JD Annotated Mild in-man endogenous N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000100784398 JD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000100784401 JD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000100784404 JD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000100784408 JD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSc4ccccc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100821015 JD Annotated Mild COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@]43C#N ZINC000100848307 JD Annotated Mild CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(OC(F)F)c21 ZINC000100861472 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@H]2c1cccc(O)c1 ZINC000100864362 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000100864369 JD Annotated Anodyne COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C(=O)O)[C@@](O)(CO)[C@H]2O ZINC000100887973 JD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@](C)(O)C(=O)C=C[C@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O ZINC000100898587 JD Annotated Mild in-vitro CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901068 JD Annotated Anodyne CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901074 JD Annotated Anodyne CCCC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901096 JD Annotated Anodyne CCCC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901098 JD Annotated Anodyne CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901107 JD Annotated Anodyne CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901108 JD Annotated Anodyne O=C(NCCNCCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1cccc2cc3ccccc3nc12 ZINC000100922066 JD Annotated Bother CN(CCNC(=O)c1cccc2cc3ccccc3nc12)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000100924626 JD Annotated Bother CN(CCCNC(=O)c1cccc2cccnc12)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000100927564 JD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCc4ccccc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100963684 JD Annotated Mild COc1cc(/N=C2/C(=O)C3=C(C(O)=C2C)N2C[C@H]4N[C@H]4[C@]2(OC)[C@H]3COC(N)=O)c2ncccc2c1 ZINC000100970660 JD Annotated Mild COc1cc(/N=C2/C(=O)C3=C(C(O)=C2C)N2C[C@H]4N[C@H]4[C@@]2(OC)[C@H]3COC(N)=O)c2ncccc2c1 ZINC000100970664 JD Annotated Mild COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000100994109 JD Annotated Anodyne COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000100994113 JD Annotated Anodyne C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(NC)C(=O)[C@H]1C)C(C)C)c1ccccc1 ZINC000101000821 JD Annotated Anodyne CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1c[nH]cn1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C ZINC000101006852 JD Annotated Anodyne O=C(NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)O)c(F)c2)C(=O)O1)C(Cl)Cl ZINC000101017729 JD Annotated Reactive Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccccc1CO[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](O)C1 ZINC000101022283 JD Annotated Anodyne COC(=O)N/C(C)=C1C(=C\COC(=O)c2ccc([N+](=O)[O-])cc2)/[C@@](O)(CC=O)C#C/C=C\C#C[C@@H]/1O ZINC000101029790 JD Annotated Mild CC(=O)NC1=C(N2CC2)C(=O)c2ccc(-c3[nH]c(C(N)=O)cc4c5ccccc5nc3-4)nc2C1=O ZINC000101034978 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 ZINC000101040780 JD Annotated Mild biogenic in-vivo CC(F)(F)C(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 ZINC000101040960 JD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c(O)c2cccnc21 ZINC000101056407 JD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NCC(N)=O)ccc3N2)c(O)c2cccnc21 ZINC000101085930 JD Annotated Anodyne CNC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2 ZINC000101085933 JD Annotated Anodyne CCN(CC)CCNC(=O)c1cc([123I])c(NS(C)(=O)=O)cc1OC ZINC000101088975 JD Annotated Anodyne COc1cc([C@H]2CC[C@@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1 ZINC000101094335 JD Annotated Anodyne COc1cc([C@@H]2CC[C@@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1 ZINC000101094843 JD Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@](O)(OC5)[C@@]3([C@H]1O)[C@@H]2O ZINC000101128588 JD Annotated Mild CCn1c(=O)/c(=C\Nc2ccc(CCN3CCCC3)cc2)s/c1=C(/C#N)C(=O)NCC(F)(F)F ZINC000101204581 JD Annotated Mild CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)NCCN3CCCC3)cc2)c(=O)n1CC ZINC000101204866 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccccc4C(C)C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101240869 JD Annotated Mild CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CC(=O)OC)OC(=O)N2C1=O ZINC000101253676 JD Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4[C@@H]5CC[C@@H]4CNC5)C3=O)ccc2o1 ZINC000101275164 JD Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4[C@H]5CC[C@H]4CNC5)C3=O)ccc2o1 ZINC000101275168 JD Annotated Mild C[C@@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000101277795 JD Annotated Mild C[C@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000101277799 JD Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)O ZINC000101285327 JD Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)O ZINC000101285331 JD Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)O ZINC000101285335 JD Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)O ZINC000101285336 JD Annotated Mild CCN(CC)CC[n+]1c(SCC(=O)NCCCN)[nH]c2c(C)nc(N(CC)CC)nc21 ZINC000101408482 JD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Br)cc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101477327 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Br)cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101477332 JD Annotated Mild CC(=O)O[C@@H]1[C@@H](O[C@@H]2CCCCO2)[C@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@]21CO1 ZINC000101495575 JD Annotated Reactive COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CCC[C@@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000101497355 JD Annotated Anodyne CC(=O)NC[C@@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 ZINC000101531701 JD Annotated Anodyne CC(=O)NC[C@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 ZINC000101531710 JD Annotated Anodyne CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC1=O ZINC000101556960 JD Annotated Mild CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C ZINC000101560486 JD Annotated Anodyne COc1c(C)c(OC)c2c(c1OC)[C@@H](CO)N1[C@@H]3[C@H]2N2CCO[C@H]2[C@@H]2C[C@H]([C@H]1C#N)N(C)[C@H]32 ZINC000101572901 JD Annotated Mild COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)=N/C(=C/c1ccc(Br)cc1)C=2O ZINC000101601739 JD Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCNCCCCN)C(=O)[C@@]12C ZINC000101605930 JD Annotated Mild COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@H]5CC[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 ZINC000101619191 JD Annotated Anodyne CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H](OC(C)=O)CC/C(CO)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@H](O)[C@H]2[C@H]1C ZINC000101623299 JD Annotated Anodyne COC(=O)[C@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@H]1C ZINC000101646457 JD Annotated Mild COC(=O)[C@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@@H]1C ZINC000101646462 JD Annotated Mild COC(=O)[C@@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@H]1C ZINC000101646465 JD Annotated Mild COC(=O)[C@@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@@H]1C ZINC000101646469 JD Annotated Mild CCC(=O)O[C@H]1[C@H](OC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC ZINC000101646743 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@@H]2[C@@]3(O)[C@]45O[C@]4(C)C(=O)O[C@H]5C=C(C)CC[C@@]3(OC(C)=O)[C@@]12C ZINC000101676391 JD Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@@H]5C[C@@H](OC)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@H]6O5)[C@H]43 ZINC000101691869 JD Annotated Anodyne C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@H]36)N(C)C5 ZINC000101701273 JD Annotated Mild CC(=O)n1c(=O)/c(=C/c2c[nH]c3ccccc23)n(C(C)=O)c(=O)/c1=C/c1c[nH]c2ccccc12 ZINC000101706959 JD Annotated Anodyne COc1cccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)c1 ZINC000101711872 JD Annotated Anodyne CCN1C(=O)[C@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1ccccc1 ZINC000101726891 JD Annotated Anodyne CCN1C(=O)[C@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1ccccc1 ZINC000101726899 JD Annotated Anodyne Cc1ccc2c(c1)/C(=c1/s/c(=C/c3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2 ZINC000101738369 JD Annotated Anodyne Cc1ccc2c(c1)/C(=c1/s/c(=C\c3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2 ZINC000101738373 JD Annotated Anodyne CN(C)CCn1c(=O)/c(=C\c2ccc(C=O)c(C=O)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 ZINC000101738381 JD Annotated Anodyne CN(C)CCn1c(=O)/c(=C/c2ccc(C=O)c(C=O)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 ZINC000101738384 JD Annotated Anodyne CN(C)CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000101740304 JD Annotated Anodyne CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000101740309 JD Annotated Anodyne COc1ccc(/C=c2/s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)c(OC)c1 ZINC000101741856 JD Annotated Anodyne COc1ccc(/C=c2\s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)c(OC)c1 ZINC000101741862 JD Annotated Anodyne COc1ccc(OC)c(/C=c2/s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)c1 ZINC000101744096 JD Annotated Anodyne COc1ccc(OC)c(/C=c2\s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)c1 ZINC000101744099 JD Annotated Anodyne COc1ccc(OC)c(/C=c2/s/c(=C3\C(=O)Nc4ccccc43)n(CCN(C)C)c2=O)c1 ZINC000101744102 JD Annotated Anodyne COc1ccc(OC)c(/C=c2\s/c(=C3\C(=O)Nc4ccccc43)n(CCN(C)C)c2=O)c1 ZINC000101744110 JD Annotated Anodyne COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCN(C(=O)c3nnc(SC)o3)CC1)=N2 ZINC000101748609 JD Annotated Anodyne COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCN(C(=O)c3nnc(SC)o3)CC1)=N2 ZINC000101748612 JD Annotated Anodyne COc1cc(/C=c2/s/c(=C3\C(=O)Nc4ccc(F)cc43)n(CCN(C)C)c2=O)cc(OC)c1OC ZINC000101750339 JD Annotated Anodyne COc1cc(/C=c2\s/c(=C3\C(=O)Nc4ccc(F)cc43)n(CCN(C)C)c2=O)cc(OC)c1OC ZINC000101750341 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000101766027 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000101766029 JD Annotated Anodyne O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000101766049 JD Annotated Anodyne O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000101766053 JD Annotated Anodyne CC(=O)N1CCC2=C(C1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2 ZINC000101772081 JD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)C3=C(CCN(CCC(N)=O)C3)N2)c(O)c2ccccc21 ZINC000101773114 JD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)C3=C(CCN(CCCN)C3)N2)c(O)c2ccccc21 ZINC000101789380 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000101795361 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000101795364 JD Annotated Anodyne CCN1C(=O)[C@H]2[C@H](C1=O)N1[C@H](c3cccs3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1cccs1 ZINC000101799184 JD Annotated Anodyne CCN1C(=O)[C@H]2[C@H](C1=O)N1[C@H](c3cccs3)[C@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1cccs1 ZINC000101799187 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000101800118 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000101800122 JD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)n2nccc12 ZINC000101801231 JD Annotated Anodyne COC(=O)CN1CCC2=C(C1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2 ZINC000101809953 JD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)n2ccnc12 ZINC000101812138 JD Annotated Anodyne COc1ccc(/C=N/NS(=O)(=O)c2c(/N=C/c3ccc(OC)cc3)nc3[nH]nc(C)n3c2=O)cc1 ZINC000101815786 JD Annotated Mild C=C1C[C@]23C[C@@H]1CC[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 ZINC000101816663 JD Annotated Mild NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC3CC3)c1=O)N2 ZINC000101824207 JD Annotated Anodyne O=c1c2ncn(C[C@]3(CO)C[C@@H]3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12 ZINC000101824270 JD Annotated Anodyne O=c1c2ncn(C[C@@]3(CO)C[C@@H]3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12 ZINC000101824275 JD Annotated Anodyne O=c1c2ncn(C[C@]3(CO)C[C@H]3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12 ZINC000101824282 JD Annotated Anodyne O=c1c2ncn(C[C@@]3(CO)C[C@H]3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12 ZINC000101824284 JD Annotated Anodyne C=C1C[C@]23C[C@@H]1CC[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 ZINC000101830729 JD Annotated Mild CC(C)CCn1c(=O)c(C2=NS(=O)(=O)C3=C(CCN(CC(=O)O)C3)N2)c(O)c2ccccc21 ZINC000101831007 JD Annotated Anodyne C[C@@H](Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC3CC3)c1=O)N2)C(N)=O ZINC000101844489 JD Annotated Anodyne C=C1C[C@]23C[C@@H]1CC[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]3C=O ZINC000101847629 JD Annotated Mild C=C1C[C@]23C[C@@H]1CC[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]3C=O ZINC000101847635 JD Annotated Mild CNC(=O)N1CCC2=C(C1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2 ZINC000101849068 JD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O[C@H](C)C(N)=O)ccc3N2)c(O)c2cccnc21 ZINC000101854182 JD Annotated Anodyne CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2 ZINC000101897319 JD Annotated Anodyne C=C1C(=O)[C@]23C[C@@]1(I)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC ZINC000101911311 JD Annotated Mild C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 ZINC000101920144 JD Annotated Mild O=C1O[C@@H](COC(=O)N2O[C@H]3C=C[C@H]2C3)CN1c1ccc(N2CCS(=O)CC2)c(F)c1 ZINC000101925727 JD Annotated Anodyne O=C1O[C@@H](COC(=O)N2O[C@@H]3C=C[C@@H]2C3)CN1c1ccc(N2CCS(=O)CC2)c(F)c1 ZINC000101925736 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000101956323 JD Annotated Bother O=C1[C@H]2[C@@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000101956327 JD Annotated Bother O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101956548 JD Annotated Mild O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101956550 JD Annotated Mild COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000101965318 JD Annotated Anodyne COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@@]3(C)C=C[C@H]4O3)cc2)cc1 ZINC000101972164 JD Annotated Mild Cn1c(=O)/c(=C/N=c2n(C)c3ccccc3n2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C ZINC000102137802 JD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@]1(CO)C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000102181843 JD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@]1(CO)C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000102181852 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(C#N)c1)N(C)[C@@H]2c1cccc(C#N)c1 ZINC000102241525 JD Annotated Mild CN1C=CCC(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000102301400 JD Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\CC(=O)OC)OC(=O)N2C1=O ZINC000102307409 JD Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@H]4CC[C@@H]23)cc1 ZINC000102312523 JD Annotated Reactive CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCN2CCN(c3ccccc3F)CC2)CC1 ZINC000102332800 JD Annotated Anodyne C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@]23C[C@@]45C[C@@]4(O[C@@]5(C)[C@@H]2O)[C@H]13 ZINC000102338424 JD Annotated Mild Cc1cc(O)c2c(c1)[C@H]([C@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000102348185 JD Annotated Anodyne COc1ccc(CCNC(=O)c2ccc(C/N=c3\c(N4CCOCC4)c(O)c3=O)cc2)cc1OC ZINC000102407475 JD Annotated Anodyne C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)[C@@H]1[C@@H]1[C@@H](C)OC=C3[C@H](O)[C@H]4O[C@@H]4/C(=N\OCc4ccccc4)[C@@]321 ZINC000102414912 JD Annotated Mild C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)[C@H]1[C@@H]1[C@@H](C)OC=C3[C@H](O)[C@H]4O[C@@H]4/C(=N\OCc4ccccc4)[C@@]321 ZINC000102414921 JD Annotated Mild CCOC(=O)c1cccc(NC(=O)C2CCC(C/N=c3\c(N4CCOCC4)c(O)c3=O)CC2)c1 ZINC000102449905 JD Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102458002 JD Annotated Mild C#CCCCO/N=C1\[C@@H]2CCn3c(=O)n([C@@H](CC)c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12 ZINC000102470404 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102473116 JD Annotated Mild CC(C)(C)N1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102484480 JD Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]23)cc1 ZINC000102491949 JD Annotated Reactive COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1OC ZINC000102502635 JD Annotated Mild COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC ZINC000102502641 JD Annotated Mild CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21 ZINC000102596064 JD Annotated Reactive CCN1C(=O)[C@H]2CC[C@H]3/C(=N\O[C@@H](C)CN4CCCc5nc(C)c(C)cc54)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102603541 JD Annotated Mild CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000102622859 JD Annotated Clean CC(C)(C)N1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102625559 JD Annotated Reactive C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)[C@@H]1[C@H]1[C@H](C)OC=C3[C@H](O)[C@H]4O[C@H]4/C(=N\OCc4ccccc4)[C@@]321 ZINC000102671943 JD Annotated Mild C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)[C@H]1[C@H]1[C@H](C)OC=C3[C@H](O)[C@H]4O[C@H]4/C(=N\OCc4ccccc4)[C@@]321 ZINC000102671947 JD Annotated Mild CCOC(=O)N1CCN(/[N+]([O-])=N\Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000102679931 JD Annotated Clean Cc1ccc2nc(NCCCN3CCOCC3)c(/C=N\CCCN3CCOCC3)c(=O)n2c1 ZINC000102681119 JD Annotated Mild aggregator COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1OC ZINC000102691401 JD Annotated Mild COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1OC ZINC000102691404 JD Annotated Mild CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000102712628 JD Annotated Anodyne CC(C)(C)N1C(=O)[C@H]2CC[C@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102714130 JD Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102750946 JD Annotated Reactive CC(C)(C)N1C(=O)[C@H]2CC[C@@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102759841 JD Annotated Mild CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](/[O-])N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102785554 JD Annotated Clean C[C@]12CC[C@H]3[C@@H](C/C(=N/NC(N)=S)C4=C/C(=N/NC(N)=S)CC[C@@]43C)[C@@H]1CCC(=O)N2 ZINC000102833984 JD Annotated Mild CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21 ZINC000102834746 JD Annotated Reactive CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102839402 JD Annotated Reactive COc1cc(S(=O)(=O)O)c(C)cc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21 ZINC000102884147 JD Annotated Mild CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N/Cc1ccccc1 ZINC000102914706 JD Annotated Mild COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1[C@H](C)[C@@H](c1ccccc1)[C@@H]2C(=O)OC ZINC000102935567 JD Annotated Anodyne COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1[C@H](C)[C@@H](c1ccccc1)[C@@H]2C(=O)OC ZINC000102935569 JD Annotated Anodyne C[N+](C)(C)CC(=O)N/N=C(\C(=O)Nc1ccc(Cl)cc1)[C@@H]1C(=O)N(c2ccccc2)N=C1N ZINC000102954935 JD Annotated Reactive Cc1ccc(S(=O)(=O)N[C@H]2C(=O)c3ccccc3C(=O)[C@H]2[n+]2cccc(C(N)=O)c2)cc1 ZINC000102960392 JD Annotated Mild Cc1ccc(S(=O)(=O)N[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2[n+]2cccc(C(N)=O)c2)cc1 ZINC000102960397 JD Annotated Mild Cn1c(=O)c(/N=N/c2c(=O)n(C)c(=O)n3c2[nH]c2ccccc23)c2[nH]c3ccccc3n2c1=O ZINC000102976548 JD Annotated Clean CC(=O)C(=O)N[C@H]1/C=C(C)\C=C/[C@@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@H]2C ZINC000102985200 JD Annotated Anodyne COc1ccccc1C(=O)c1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1 ZINC000102992788 JD Annotated Anodyne COc1cccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1 ZINC000102993365 JD Annotated Anodyne COc1ccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)cc1 ZINC000102993369 JD Annotated Anodyne COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCn1c(C)c(C)c2c1N=C(SC)N1CC(=O)N=C21 ZINC000103006728 JD Annotated Anodyne COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CCCn1c(C)c(C)c2c1N=C(SC)N1CC(=O)N=C21 ZINC000103006729 JD Annotated Anodyne CC(C)(C)OC(=O)NCCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O ZINC000103030470 JD Annotated Mild COC(=O)[C@@H]1C(=O)/C(=C/NC[C@H](C)/N=C/C2=C(O)[C@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000103062703 JD Annotated Mild COC(=O)[C@@H]1C(=O)/C(=C/NC[C@@H](C)/N=C/C2=C(O)[C@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000103062706 JD Annotated Mild COC(=O)[C@H]1C(=O)/C(=C/NC[C@H](C)/N=C/C2=C(O)[C@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000103062708 JD Annotated Mild COC(=O)[C@H]1C(=O)/C(=C/NC[C@@H](C)/N=C/C2=C(O)[C@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000103062711 JD Annotated Mild Cc1cc(O)c(C(=O)CCCCCCC(=O)NC2=C3SS(=O)(=O)C=C3NC2=O)c(=O)o1 ZINC000103075498 JD Annotated Reactive CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](C3)[C@@]4(N)C(N)=O)c2c1Cl ZINC000103085972 JD Annotated Anodyne CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CC(=O)C(=O)C4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000103091419 JD Annotated Mild COCO[C@@H]1C(=O)OC[C@]12[C@@]1(C(C)(C)C)C[C@H]3OC(=O)[C@@]4(C[C@@H](Cl)[C@H](OCOC)[C@]342)O1 ZINC000103105048 JD Annotated Reactive COCO[C@@H]1C(=O)OC[C@@]12[C@@]1(C(C)(C)C)C[C@H]3OC(=O)[C@@]4(C[C@@H](Cl)[C@H](OCOC)[C@]342)O1 ZINC000103105054 JD Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@H]2N1/C(S)=N\c1ccccc1 ZINC000103107990 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@H]2N1C(=S)Oc1ccccc1 ZINC000103110062 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@H]2N1C(=O)Oc1ccccc1 ZINC000103110539 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@H]2N1C(=O)Nc1ccccc1 ZINC000103110545 JD Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000103129381 JD Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCS(=O)(=O)O)C(=O)[C@@]12C ZINC000103147033 JD Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](Cc3c[nH]cn3)C(=O)O)C(=O)[C@@]12C ZINC000103147042 JD Annotated Mild COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COC(CF)CF)n1 ZINC000103168422 JD Annotated Anodyne Cn1c(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)c(=O)n(C)c1=O ZINC000103177428 JD Annotated Mild COc1cccc(-n2cc(COc3ccc(/C=C/C(=O)c4c(O)n(C)c(=O)n(C)c4=O)cc3)nn2)c1 ZINC000103177523 JD Annotated Mild CCOC(=O)COCc1ccsc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000103178160 JD Annotated Anodyne CCCCn1ncc(C(=O)OCC)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000103178608 JD Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)CC(F)(F)F)n1 ZINC000103180117 JD Annotated Anodyne COc1ccc(C2=C(C#N)C3=NCC(=O)N3C(Nc3ccc(S(N)(=O)=O)cc3)=N2)cc1OC ZINC000103187587 JD Annotated Reactive COc1ccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)n3c(=O)[nH]nc3c2C#N)cc1OC ZINC000103191047 JD Annotated Mild COc1ccc([C@@H]2CC(=O)c3c(OC)cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1O ZINC000103195853 JD Annotated Anodyne CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1 ZINC000103196912 JD Annotated Anodyne Cn1c(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc2)c(=O)n(C)c1=O ZINC000103199939 JD Annotated Mild COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4c(O)n(C)c(=O)n(C)c4=O)cc3)nn2)cc1 ZINC000103200121 JD Annotated Mild COCCNC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCCOC ZINC000103209346 JD Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccn2)N(N=O)[C@H](c2ccccn2)[C@H](C(=O)OCC)S1(=O)=O ZINC000103219835 JD Annotated Anodyne N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@@H]1N1C(=O)CS[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103219865 JD Annotated Reactive N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@@H]1N1C(=O)CS[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103219869 JD Annotated Reactive N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@H]1N1C(=O)CS[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103219872 JD Annotated Reactive N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@H]1N1C(=O)CS[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103219873 JD Annotated Reactive CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(N=O)[C@H](c2cccnc2)[C@H](C(=O)OCC)S1(=O)=O ZINC000103221191 JD Annotated Anodyne CN(C)c1ccc([C@@H]2SCC(=O)N2[C@@H]2C(C#N)=C3CCCN3[C@]2(O)N2CCOCC2)cc1 ZINC000103221230 JD Annotated Reactive CN(C)c1ccc([C@@H]2SCC(=O)N2[C@H]2C(C#N)=C3CCCN3[C@]2(O)N2CCOCC2)cc1 ZINC000103221236 JD Annotated Reactive Cc1c(C(=O)NNC(N)=S)[nH]c(/C=C/c2ccc(Cl)cc2)c1C(=O)NNC(N)=S ZINC000103223680 JD Annotated Reactive CCCSc1nc(N[C@@H]2C[C@H]2c2cccnc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 ZINC000103225573 JD Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H]3F)c2n1 ZINC000103225589 JD Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H]3F)c2n1 ZINC000103225594 JD Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@H]21 ZINC000103226629 JD Annotated Anodyne CN1C(=O)C(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(O)cc2)C(=O)N(C)C1=O ZINC000103235936 JD Annotated Mild COc1cc([C@@H](c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O ZINC000103237035 JD Annotated Anodyne COc1cc([C@H](c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O ZINC000103237038 JD Annotated Anodyne COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000103239032 JD Annotated Anodyne CN1CCCc2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCC[C@H]3N(C)C(=O)C1=O ZINC000103246155 JD Annotated Anodyne CN1CCCc2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCC[C@@H]3N(C)C(=O)C1=O ZINC000103246158 JD Annotated Anodyne CC(=O)OCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21 ZINC000103246491 JD Annotated Anodyne C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O ZINC000103251232 JD Annotated Mild C=CC(=O)Nc1cc(N)nc(Sc2c(OCC)nc(N3CCN(C)CC3)nc2OCC)n1 ZINC000103253566 JD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000103257667 JD Annotated Anodyne COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC ZINC000103261972 JD Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)Cn1cc(C2CC2)nn1 ZINC000103262919 JD Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1cccnc1 ZINC000103262928 JD Annotated Anodyne O=C(O)CNC(=O)c1c(O)c(C(=O)NCc2ccccc2)c(O)n(Cc2ccccc2)c1=O ZINC000103265004 JD Annotated Anodyne COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 ZINC000103271244 JD Annotated Anodyne CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@H](C(=O)OCCO)C(C)C)CN1C ZINC000103273884 JD Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)O[C@@H](CO)CO2 ZINC000103274035 JD Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]13)O[C@H](CO)CO2 ZINC000103274036 JD Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c([S@](=O)C(C)C)nc3ccccn23)n1 ZINC000103277746 JD Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c([S@@](=O)C(C)C)nc3ccccn23)n1 ZINC000103277748 JD Annotated Anodyne CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1 ZINC000103279136 JD Annotated Anodyne CCC[S@@](=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000103279210 JD Annotated Anodyne CCC[S@](=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000103279212 JD Annotated Anodyne O=C(c1ccccc1)n1c(=O)c2ccccc2n(Cc2cn(CCCP(=O)(O)O)nn2)c1=O ZINC000103279802 JD Annotated Anodyne CCOP(=O)(CCCn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103281614 JD Annotated Anodyne CCOP(=O)(CCCn1cc(Cn2ccc(=O)n(C(=O)c3ccccc3)c2=O)nn1)OCC ZINC000103281633 JD Annotated Anodyne CCOP(=O)(CCCCn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103281647 JD Annotated Anodyne CCOP(=O)(CCCCn1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)nn1)OCC ZINC000103281649 JD Annotated Anodyne CCOP(=O)(CCCCn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103281651 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]2(C)CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1 ZINC000103285704 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]2(C)CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1 ZINC000103285707 JD Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](O)[C@]21CO1 ZINC000103290936 JD Annotated Anodyne CN(C)CCN(CCN(C)C)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 ZINC000103301319 JD Annotated Anodyne CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 ZINC000103301345 JD Annotated Anodyne CS(=O)(=O)N1CCN(C(=O)c2cncc3nnc(-c4ccc(OC(F)F)cc4)n23)CC1 ZINC000103303022 JD Annotated Anodyne CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(=O)C[C@@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12 ZINC000103524336 JD Annotated Reactive CNC(=N)N1C=C[C@@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524513 JD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524544 JD Annotated Anodyne in-vitro biogenic CNC[C@H]1C=CN2C[C@@]13[C@H]1CC4=C(C(=O)O)[C@@]5(O)C[C@]43[C@H](CCCCC5=O)C[C@H]1C#CC/N=C\2NC ZINC000103524604 JD Annotated Mild in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@H]3CCC[C@@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@]432 ZINC000103524610 JD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@@H](CNCCO)[C@]23[C@@H]4CC[C@@](C)(CC[C@@H]12)[C@]31C[C@@](O)(COC)C(C(=O)O)=C1C4 ZINC000103524614 JD Annotated Anodyne in-vitro biogenic CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524622 JD Annotated Anodyne in-vitro biogenic CNCCNC(=N)N1C=C[C@@H](CNC)[C@@]2(C1)[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524662 JD Annotated Anodyne in-vitro biogenic CNC[C@H]1C=CN2C[C@@]13[C@H]1CC4=C(C(=O)O)[C@](O)(COC)C[C@]43[C@H](C)C[C@H]1C#CC/N=C\2NC ZINC000103524675 JD Annotated Mild in-vitro biogenic CNC[C@@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCC[C@@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@]432 ZINC000103524681 JD Annotated Anodyne in-vitro biogenic CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO ZINC000103524684 JD Annotated Anodyne in-vitro biogenic CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@@H](C)[C@@]24[C@@H]1C=C[C@]1(CNC)C=CN(C(=N)NC)C[C@@]314 ZINC000103524704 JD Annotated Anodyne in-vitro biogenic CCOC[C@]1(O)C[C@]23C(=C1C(=O)O)C[C@H]1[C@H](C#CC/N=C(/NC)N4C=C[C@H](CNC)[C@@]12C4)C[C@H]3C ZINC000103524730 JD Annotated Mild in-vitro biogenic CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NCCNC)C=C[C@@H]1CNC ZINC000103524745 JD Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528754 JD Annotated Reactive in-vitro biogenic C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@]23C[C@@]45C[C@]4(O[C@@]5(C)[C@@H]2O)[C@H]13 ZINC000103529897 JD Annotated Mild C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@@]45C[C@]4(O[C@@]5(C)[C@@H]2O)[C@H]13 ZINC000103529901 JD Annotated Mild CCOC(=O)N1CCN(C(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)CC1 ZINC000103533703 JD Annotated Anodyne C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)C(C)C)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](OC(C)=O)[C@@H]1[C@@H](O)[C@H]73 ZINC000103556082 JD Annotated Mild in-vitro biogenic C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@H]73 ZINC000103556086 JD Annotated Mild in-vitro biogenic CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)S/C(=C(/O)CO)N1Cc1cnc(C)nc1N ZINC000103558024 JD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@](C)(O)CC[C@H](O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O ZINC000103559750 JD Annotated Anodyne in-vitro biogenic CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@@H]3O[C@]321 ZINC000103560015 JD Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000103569586 JD Annotated Mild in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103569660 JD Annotated Mild in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C ZINC000103570553 JD Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CCCCCCCCC[C@](O)(CN[C@H](C)CCO)CC(=O)O)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000103573020 JD Annotated Mild in-vitro biogenic CC1(C)OC(=O)C[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2C[C@H](O)[C@@H]2[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 ZINC000103579427 JD Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)C[C@H](O)C(C)=C([C@@H](O)[C@@H]2OC(C)=O)C1(C)C ZINC000103579708 JD Annotated Mild in-vitro biogenic CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@H]2C[C@H](O)[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]54[C@@H]2C(=O)C[C@@H]13 ZINC000103581990 JD Annotated Anodyne in-vitro biogenic CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@@H]2[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 ZINC000103585671 JD Annotated Anodyne in-vitro biogenic C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(=O)[C@@H](O)C(C)C)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 ZINC000103585845 JD Annotated Mild in-vitro biogenic CN1C(=O)C[C@@H](C(=O)NCCCCCCCC(=O)ON2C(=O)CCC2=O)[C@@H]1c1cccnc1 ZINC000103644383 JD Annotated Mild CCCn1c(N)c(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2C2CC2)c(=O)[nH]c1=O ZINC000103772027 JD Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\OCc1ccccc1)C[C@@H](O)[C@H]3O ZINC000103854333 JD Annotated Mild CC1(C)[C@H]2CCC3=C[C@](C)([C@@H](O)CO)CC[C@H]3[C@@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000103885997 JD Annotated Anodyne CCOC1=C/C(=C\NNC(=O)CCCC(=O)NN/C=C2\C=CC(=O)C(OCC)=C2)C=CC1=O ZINC000103916949 JD Annotated Reactive CC1=C/C(=C2/C=C(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)NN2)C(=O)C=C1 ZINC000103917340 JD Annotated Mild CCOC(=O)N1CCN(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2CCOC)CC1 ZINC000104007843 JD Annotated Anodyne CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1 ZINC000104035696 JD Annotated Mild CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1 ZINC000104035700 JD Annotated Mild CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C)O2 ZINC000104036831 JD Annotated Anodyne CCCN(C(=O)CSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000104079324 JD Annotated Anodyne CCCN(C(=O)CSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)[C@H]1CCS(=O)(=O)C1 ZINC000104079328 JD Annotated Anodyne CCOC(=O)N1CCN(C(=O)CSc2nc3n(-c4ccc(C)cc4)[nH]cc-3c(=O)n2)CC1 ZINC000104150172 JD Annotated Anodyne O=c1nc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2n(Cc3ccccc3)[nH]nc1-2 ZINC000104179641 JD Annotated Bother O=c1nc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2n(Cc3ccccc3)[nH]nc1-2 ZINC000104179644 JD Annotated Bother CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N\C ZINC000104188788 JD Annotated Mild C/N=C1\N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12 ZINC000104188794 JD Annotated Mild C=C1[C@]2(C)OC(=O)[C@@]3(O)[C@@H](C)OC(=O)[C@@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@H]2O ZINC000104363726 JD Annotated Mild in-man C=C1[C@]2(C)OC(=O)[C@@]3(O)[C@H](C)OC(=O)[C@@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@H]2O ZINC000104363732 JD Annotated Mild in-man C=C1[C@]2(C)OC(=O)[C@]3(O)[C@@H](C)OC(=O)[C@@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@H]2O ZINC000104363737 JD Annotated Mild in-man C=C1[C@]2(C)OC(=O)[C@]3(O)[C@H](C)OC(=O)[C@@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@H]2O ZINC000104363743 JD Annotated Mild in-man C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@H]21 ZINC000104364255 JD Annotated Mild in-man C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@H]21 ZINC000104364258 JD Annotated Mild in-man CC1(C)C(=O)[C@]2(O)C[C@@]34O[C@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000104367910 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000104367913 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 ZINC000104368058 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@H]12 ZINC000104368061 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@@H]12 ZINC000104368066 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@H]12 ZINC000104368069 JD Annotated Anodyne in-man C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564233 JD Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564239 JD Annotated Anodyne C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564244 JD Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564246 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104646464 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104646468 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104646475 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000104646479 JD Annotated Anodyne COc1ccc(C(c2c(O)n3c(nc2=O)SCC3)c2c(O)n3c(nc2=O)SCC3)cc1OC ZINC000104655280 JD Annotated Anodyne CC(=O)CC(=O)[C@]1(O)C(C(C)=O)=C(O)c2c1cc1c(c2O)C(=O)c2c(O)cc(O)cc2C1=O ZINC000104880500 JD Annotated Mild CCC[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(N)=O ZINC000010743337 JD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(N)=O ZINC000010743338 JD Annotated Anodyne CC1=NN(c2ccccc2)/C(=N\NC(=N)N)[C@H]1C[C@H]1C(C)=NN(c2ccccc2)/C1=N/NC(=N)N ZINC000105095326 JD Annotated Mild COc1c(Cl)cc2c(c1OC)N(C)[C@H]1N3C(=O)[C@@]4(C)SS[C@]3(C[C@@]21O)C(=O)N4C ZINC000105342478 JD Annotated Reactive COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C(Cc3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@H](O)[C@@H]1O ZINC000105426496 JD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)C(=O)c3cc(Br)ccc32)[C@@H]1OC(C)=O ZINC000105504708 JD Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)C(=O)c2cc(Br)ccc21 ZINC000105504716 JD Annotated Anodyne COc1ccc(COC(=O)[C@H](CO)N(C)C)c2nc3cccc(C(=O)NC4=C(O)CCC4=O)c3nc12 ZINC000105561754 JD Annotated Mild COc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000110748502 JD Annotated Anodyne COc1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000110748506 JD Annotated Anodyne COc1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000110748509 JD Annotated Anodyne COc1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000110748512 JD Annotated Anodyne COc1cccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000110752033 JD Annotated Anodyne COc1cccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000110752036 JD Annotated Anodyne COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000110752039 JD Annotated Anodyne COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000110752041 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C ZINC000110902098 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C ZINC000110902101 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C ZINC000110902105 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C ZINC000110902108 JD Annotated Anodyne COc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n([C@@H]3CCN(C=O)C3)c2=O)cc1OC ZINC000113197804 JD Annotated Anodyne COc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n([C@H]3CCN(C=O)C3)c2=O)cc1OC ZINC000113197806 JD Annotated Anodyne O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2[nH]ncc2c1 ZINC000113252361 JD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)c(OC)n1 ZINC000113567404 JD Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C#N ZINC000113567598 JD Annotated Mild COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1F ZINC000113567947 JD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N(C)CCO)C4)c3C2)cc1C(F)(F)F ZINC000113568364 JD Annotated Anodyne COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cnc1OC ZINC000113569172 JD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C ZINC000113569881 JD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C#N ZINC000113570671 JD Annotated Mild Cn1nccc1S(=O)(=O)N1CC[C@@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@@H](O)C1 ZINC000113633801 JD Annotated Anodyne Cn1nccc1S(=O)(=O)N1CC[C@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@@H](O)C1 ZINC000113633803 JD Annotated Anodyne COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cocn5)C4)c3C2)cnc1OC ZINC000113749382 JD Annotated Anodyne COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cnc1OC ZINC000113749644 JD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccc(=O)[nH]c5)C4)c3C2)cc1C ZINC000113809300 JD Annotated Anodyne C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(Cl)c2F)n1 ZINC000113942259 JD Annotated Anodyne COc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)nc(OC)n1 ZINC000114181194 JD Annotated Anodyne C[C@H]1CN(CCO)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cn3)n[nH]c2C1(C)C ZINC000114184024 JD Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000114452729 JD Annotated Anodyne C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1 ZINC000114685682 JD Annotated Mild C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1 ZINC000114687959 JD Annotated Mild COc1ccc(C#N)cc1-c1nn(Cc2nncn2C)cc1NC(=O)c1cnn2cccnc12 ZINC000114893285 JD Annotated Anodyne O=C(NC1CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(OC[C@H](O)CO)c3)nc12 ZINC000114901177 JD Annotated Anodyne O=C(NC1CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(OC[C@@H](O)CO)c3)nc12 ZINC000114901179 JD Annotated Anodyne O=C(CC(F)(F)F)NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 ZINC000011524755 JD Annotated Anodyne CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000011592964 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000011592965 JD Annotated Clean Cc1ccc2c(O)c3c(cc2c1)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000011592970 JD Annotated Clean Cc1ccc2c(O)c3c(cc2c1)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000011592971 JD Annotated Clean Cc1ccc2c(O)c3c(cc2c1)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@@H](O)[C@@H](N(C)C)[C@H]1O ZINC000011592972 JD Annotated Clean Cc1ccc2c(O)c3c(cc2c1)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000011592973 JD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000011612815 JD Annotated Clean COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000011680531 JD Annotated Anodyne in-man COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000011680536 JD Annotated Anodyne in-man COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)c1cccc(C)c1C)CC2 ZINC000011977058 JD Annotated Anodyne CC(C)=CCn1c(N2CC[C@@H]3CNC[C@H]32)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000115593836 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCOCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115621872 JD Annotated Anodyne COCCNc1nc(-c2ccc(NC[C@H](C)O)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115621900 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CC[C@H](CO)C4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115621939 JD Annotated Anodyne CC(C)Nc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 ZINC000115622028 JD Annotated Anodyne C[C@@H](O)CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1S(C)(=O)=O ZINC000115622196 JD Annotated Anodyne CCNc1nc(-c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc2ncn(C)c(=O)c12 ZINC000115622225 JD Annotated Anodyne COCCNc1nc(-c2ccc(N3CCC[C@H]3CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115622307 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O ZINC000115622404 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(N[C@H]3CCOC3)c2c1=O ZINC000115622407 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCN(CCO)CC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115623934 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CC[C@@H](CO)C4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115624031 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(CN4CCOCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115624062 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N[C@H]4CCNC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115624076 JD Annotated Anodyne COCCNc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 ZINC000115624138 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(S(C)(=O)=O)c(NCCN4CCOCC4)c3)nc(NC3CC3)c2c1=O ZINC000115624164 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(NC3CC3)c2c1=O ZINC000115624360 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CC[C@H](O)C4)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O ZINC000115624535 JD Annotated Anodyne COCCNc1nc(-c2ccc(NC[C@@H](C)O)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115624557 JD Annotated Anodyne CCNc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 ZINC000115624607 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CC[C@@H](O)C4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115624745 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCC[C@@H]4CO)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O ZINC000115624765 JD Annotated Anodyne COCCNc1nc(-c2ccc(N3CCC[C@@H]3CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115624802 JD Annotated Anodyne COCCNc1nc(-c2ccc(N3CC[C@H](CO)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115624893 JD Annotated Anodyne CC(C)Nc1nc(-c2ccc(N[C@@H]3CCNC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115625025 JD Annotated Anodyne CC(C)Nc1nc(-c2ccc(N[C@H]3CCNC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115625027 JD Annotated Anodyne C[C@H](NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1 ZINC000115625044 JD Annotated Anodyne COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(=O)(=O)N1CCOCC1 ZINC000115625312 JD Annotated Anodyne CC(C)Nc1nc(-c2ccc(N3CC[C@@H](O)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115625384 JD Annotated Anodyne COCCNc1nc(-c2ccc(N[C@H](C)CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115625406 JD Annotated Anodyne COCCNc1nc(-c2ccc(N3CC[C@@H](CO)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115625470 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N[C@@H]4CCNC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115625491 JD Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CS(C)(=O)=O)C4)n3)cc2)CC1 ZINC000115625513 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(S(C)(=O)=O)c(N4CCOCC4)c3)nc(NC3CC3)c2c1=O ZINC000115625547 JD Annotated Anodyne CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)ccc21 ZINC000115625692 JD Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC[C@H](C(N)=O)C4)n3)cc2)CC1 ZINC000115625813 JD Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC[C@@H](C(N)=O)C4)n3)cc2)CC1 ZINC000115625815 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CCN(S(C)(=O)=O)C3)c2c1=O ZINC000115625881 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCC[C@H]4CO)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O ZINC000115625935 JD Annotated Anodyne COCCNc1nc(-c2ccc(N3CC[C@H](O)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115625951 JD Annotated Anodyne C[C@H](O)CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1S(C)(=O)=O ZINC000115625972 JD Annotated Anodyne COCCNc1nc(-c2ccc(N3CCOCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115626127 JD Annotated Anodyne COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(=O)(=O)N1CCOCC1 ZINC000115626156 JD Annotated Anodyne CCNc1nc(-c2ccc(S(=O)(=O)CCN3CCN(CC)CC3)cc2)cc2ncn(C)c(=O)c12 ZINC000115626191 JD Annotated Anodyne COCCNc1nc(-c2ccc(S(C)(=O)=O)c(N3CCOCC3)c2)cc2ncn(C)c(=O)c12 ZINC000115626236 JD Annotated Anodyne C[C@@H](CO)Nc1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1S(C)(=O)=O ZINC000115626270 JD Annotated Anodyne COCCNc1nc(-c2ccc(S(=O)(=O)CCN3CCCC3)cc2)cc2ncn(C)c(=O)c12 ZINC000115626328 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(NCCN4CCOCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O ZINC000115626387 JD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115626434 JD Annotated Anodyne CN(C)CC(=O)N1CC[C@@H](Nc2nc(-c3ccc(N4CCOCC4)cc3)cc3ncn(C)c(=O)c23)C1 ZINC000115626791 JD Annotated Anodyne C[C@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 ZINC000116099997 JD Annotated Anodyne CC(C)[C@H]1CN(C[C@H](O)CO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000116185710 JD Annotated Anodyne CC(C)[C@H]1CN(C[C@@H](O)CO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000116185719 JD Annotated Anodyne O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)C(=O)N1CC[C@H](O)C1 ZINC000118395276 JD Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCN)c12 ZINC000118816816 JD Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C(=O)NCCN)c12 ZINC000118816819 JD Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3O[C@@H](C)CCNS(C)(=O)=O)c12 ZINC000118823757 JD Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3O[C@H](C)CCNS(C)(=O)=O)c12 ZINC000118823759 JD Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCCN)c12 ZINC000118828436 JD Annotated Anodyne Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C(=O)NCCCN)c12 ZINC000118828438 JD Annotated Anodyne CC(C)C[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C)[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1[C@@H](O)[C@@H]3O ZINC000118920032 JD Annotated Anodyne O=C(CNC(=O)c1cccnc1)NNC=C1C=C(Br)C(=O)C(Br)=C1 ZINC000012471086 JD Annotated Reactive COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC[S@@](C)=O ZINC000012479894 JD Annotated Anodyne COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC[S@](C)=O ZINC000012479901 JD Annotated Anodyne CC(=O)NCCSSCCNC(=O)C1CCC(NC(=O)c2nccnc2C(=O)O)CC1 ZINC000012502356 JD Annotated Reactive in-vitro CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)S[C@]2([C@@H](C)O)Nc3nc(C)ncc3CN12 ZINC000012503506 JD Annotated Anodyne in-vivo CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)S[C@@]2([C@H](C)O)Nc3nc(C)ncc3CN12 ZINC000012503512 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2cccs2)C3=N1 ZINC000012510094 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000012510109 JD Annotated Anodyne O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012529759 JD Annotated Anodyne O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 ZINC000012532950 JD Annotated Mild C[C@@H]1CCC[C@@H](NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C ZINC000012537556 JD Annotated Anodyne C[C@H]1CCC[C@@H](NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C ZINC000012537559 JD Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C ZINC000012537562 JD Annotated Anodyne C[C@H]1CCC[C@H](NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C ZINC000012537565 JD Annotated Anodyne COCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1Cc1ccccc1 ZINC000012565102 JD Annotated Mild COCCN(C(=O)COC(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012901988 JD Annotated Anodyne CCCCn1c(N)c(N(CCOC)C(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O ZINC000012976808 JD Annotated Anodyne CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1 ZINC000013097487 JD Annotated Mild COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O ZINC000013115940 JD Annotated Anodyne O=C1C=CC(=CNNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C=C1 ZINC000013122218 JD Annotated Mild O=C1C([N+](=O)[O-])=CC([N+](=O)[O-])=C/C1=C\NNC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1 ZINC000013122401 JD Annotated Reactive O=C1C=CC(Br)=C/C1=C\NNc1nc(N2CCCCC2)nc(N2CCOCC2)n1 ZINC000013122551 JD Annotated Mild COC1=CC([N+](=O)[O-])=C/C(=C\NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1=O ZINC000013122873 JD Annotated Mild O=C1C([N+](=O)[O-])=CC=C/C1=C\NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 ZINC000013124322 JD Annotated Mild CCOC(=O)/C=c1\s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000013135760 JD Annotated Anodyne CCCCNC(=O)/C(C#N)=c1/s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC ZINC000013138651 JD Annotated Mild CCCCNC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2OC(F)F)c(=O)n1CCCOC ZINC000013138652 JD Annotated Mild CCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2OC(F)F)c(=O)n1CCCOC ZINC000013138653 JD Annotated Mild CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O ZINC000013144216 JD Annotated Bother CCOC(=O)/C=c1/s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000013144317 JD Annotated Anodyne CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000013298457 JD Annotated Anodyne in-vitro CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000013298459 JD Annotated Anodyne in-vitro CC(=O)O[C@H]1C[C@@H](O)/C2=C/[C@H](OC(C)=O)[C@@H]3C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C ZINC000013301115 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@H]3O ZINC000013301140 JD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](NC)Cc2cc(ccc2OC)/C=C\NC1=O ZINC000013303688 JD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](N)Cc2cc(c(OC)cc2OC)/C=C/NC1=O ZINC000013303707 JD Annotated Anodyne COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2 ZINC000013308551 JD Annotated Anodyne in-vivo COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cnc[nH]1)=NO2 ZINC000013308555 JD Annotated Anodyne in-vivo COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2 ZINC000013308557 JD Annotated Anodyne in-vivo CC/C=C1/C[C@@H]2[C@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@@H](NC)[C@](C)(O)[C@H]4O)cc3C(=O)N2C1 ZINC000013367596 JD Annotated Anodyne in-vitro CC/C=C1/C[C@H]2[C@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@@H](NC)[C@](C)(O)[C@H]4O)cc3C(=O)N2C1 ZINC000013367599 JD Annotated Anodyne in-vitro CC/C=C1/C[C@H]2[C@@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@@H](NC)[C@](C)(O)[C@H]4O)cc3C(=O)N2C1 ZINC000013367602 JD Annotated Anodyne in-vitro C=C1C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl ZINC000013386715 JD Annotated Reactive COC(=O)N1c2c(ccc3c2OCO3)[C@]23CC(=O)C[C@@]4(CCCN(C=O)[C@@H]42)CC[C@@]13C(=O)OC ZINC000013431705 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@]23CC(=O)C[C@@]4(CCCN(C=O)[C@@H]42)CC[C@]13C(=O)OC ZINC000013431706 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1 ZINC000013436048 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1 ZINC000013436052 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CCN(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1 ZINC000013436062 JD Annotated Anodyne Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12 ZINC000013439839 JD Annotated Anodyne O=C(O)CS(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 ZINC000013440596 JD Annotated Anodyne O=C(O)[C@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2)NS(=O)(=O)c1cnoc1 ZINC000013440618 JD Annotated Anodyne CO[C@@]12Oc3cc(CO)c(Br)c(Br)c3O[C@@]1(O)CC(CO)=CC2=O ZINC000013450062 JD Annotated Mild O=C1Nc2ccc(N(CCO)Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c3cccc1c23 ZINC000013450090 JD Annotated Anodyne O=S(=O)(O)Oc1cc(CO)c(Br)c(Br)c1OS(=O)(=O)O ZINC000013450387 JD Annotated Anodyne COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](/N=C(\NC#N)NCc2ccccc2)[C@@H]1O ZINC000013470319 JD Annotated Mild O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCOCCO)cc1 ZINC000013470487 JD Annotated Anodyne CC1(C)NC(=O)N(C[C@@H](CS(=O)(=O)c2ccc(-c3cccc(CC#N)c3)cc2)N(O)C=O)C1=O ZINC000013471918 JD Annotated Mild CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(-c3cccc(CC#N)c3)cc2)N(O)C=O)C1=O ZINC000013471919 JD Annotated Mild COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)[C@@H](N)CS)CC1 ZINC000013472195 JD Annotated Mild CN([C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1)[C@@H]1CCCOC1 ZINC000013473957 JD Annotated Anodyne Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1NCCC(=O)Nc1ncc[nH]1 ZINC000013486987 JD Annotated Anodyne C=C(CON=C(N)N)COc1cc(C)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 ZINC000013489464 JD Annotated Mild CCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 ZINC000013489467 JD Annotated Mild CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(Cl)cc(OCCCON=C(N)N)c1 ZINC000013489468 JD Annotated Mild CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(F)cc(OCC2(CON=C(N)N)CC2)c1 ZINC000013489470 JD Annotated Mild O=C(O)C[C@H](NC(=O)Cn1cccc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1 ZINC000013489938 JD Annotated Anodyne CCOC(=O)C(=O)c1cn([C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2ccccc12 ZINC000013496262 JD Annotated Anodyne CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 ZINC000013503320 JD Annotated Anodyne CC(=O)N(c1ccc2c(c1)Cc1ccccc1-2)c1nc2c(=O)[nH]c(N)nc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000013525856 JD Annotated Anodyne in-vitro Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCC[C@@H]4CO)CC3)ccc21 ZINC000013535263 JD Annotated Anodyne Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCC[C@H]4CO)CC3)ccc21 ZINC000013535268 JD Annotated Anodyne O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CN1 ZINC000013537320 JD Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000013555364 JD Annotated Bother O=C1[C@H]2[C@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000013555367 JD Annotated Bother CN(C)CCc1c(C(=O)NCc2ccccc2N)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12 ZINC000013557202 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2cccc(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559773 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559774 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)cc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559775 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)ccc(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559776 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2ccc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559777 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559780 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(OC)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559781 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559783 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559786 JD Annotated Anodyne COC(=O)[C@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559787 JD Annotated Anodyne COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CSC2 ZINC000013559788 JD Annotated Anodyne COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)CSC2 ZINC000013559789 JD Annotated Anodyne COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O ZINC000013573873 JD Annotated Anodyne O=C(NO)[C@H]1CN(CC(F)(F)F)CCN1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1 ZINC000013587235 JD Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000013602843 JD Annotated Anodyne COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3cccc(C)c3n2)c1OC ZINC000013637121 JD Annotated Anodyne COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3cccc(C)c3n2)c1OC ZINC000013637124 JD Annotated Anodyne CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2cc[n+](C)cc2)CC1 ZINC000013644393 JD Annotated Anodyne N=C(N)N1CCc2ccc(S(=O)(=O)CC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1 ZINC000013644412 JD Annotated Anodyne CC(=O)OCCN1C(=O)c2c(C(C)C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O ZINC000013644548 JD Annotated Anodyne CC(=O)OCCN1C(=O)c2c(-c3ccco3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O ZINC000013644553 JD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013656306 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 ZINC000013656322 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000013656325 JD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013656328 JD Annotated Mild CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013656331 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)NC3=N1 ZINC000013656337 JD Annotated Anodyne C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(C)=O)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656357 JD Annotated Mild CN(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCN(C)C ZINC000013660834 JD Annotated Anodyne N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1 ZINC000013676774 JD Annotated Reactive COc1ccc(OC)c(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)c1 ZINC000013734430 JD Annotated Anodyne N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000013763232 JD Annotated Anodyne N=C(N)c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000013763235 JD Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2F)=NO1)C(=O)O ZINC000013763458 JD Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2F)=NO1)C(=O)O ZINC000013763461 JD Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)CCC[C@@H]13 ZINC000013782991 JD Annotated Anodyne Cc1cc(C)[n+](CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)c(C)c1 ZINC000013804359 JD Annotated Mild C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1Cl)C(F)(F)F ZINC000013808763 JD Annotated Anodyne C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1Cl)C(F)(F)F ZINC000013808767 JD Annotated Anodyne Cc1ccc(S(=O)(=O)COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 ZINC000013813581 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@H]2c1cccc(O)c1 ZINC000013813887 JD Annotated Anodyne CCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)c2ccccc2N1S(=O)(=O)C(F)(F)F ZINC000013814180 JD Annotated Anodyne CCOC(=O)[C@@H]1C(C(=O)OC)=C(C(=O)OC)c2ccccc2N1S(=O)(=O)C(F)(F)F ZINC000013814183 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000013816551 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000013816588 JD Annotated Anodyne COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C(CO)CO ZINC000013816704 JD Annotated Mild COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C(CO)CO ZINC000013816707 JD Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1C(CO)CO ZINC000013816808 JD Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1C(CO)CO ZINC000013816812 JD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 ZINC000013816890 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000013816897 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1 ZINC000013816903 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000013816906 JD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013816913 JD Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)OCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013816922 JD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2ccco2)C3=N1 ZINC000013816933 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2cc(C)oc2C)C3=N1 ZINC000013816937 JD Annotated Anodyne COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(CCN3CCOCC3)C=C2C1=O ZINC000013817386 JD Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCN3CCOCC3)C=C2C1=O ZINC000013817390 JD Annotated Mild COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4n[nH]c(N)c4c3)c2=O)c1 ZINC000013818803 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)[nH]nc4c3)c2=O)c1 ZINC000013818805 JD Annotated Anodyne C=C(C=O)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1 ZINC000013822098 JD Annotated Reactive C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O ZINC000013822128 JD Annotated Mild C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)O[C@H]3O ZINC000013822134 JD Annotated Mild C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)O[C@@H]3O ZINC000013822136 JD Annotated Mild C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@](C)(O)/C=C2/C=C(C=O)[C@](OCC)(C1)O2)OC3=O ZINC000013822142 JD Annotated Reactive C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@](C)(O)/C=C2/C=C(C=O)[C@@](OCC)(C1)O2)OC3=O ZINC000013822144 JD Annotated Reactive COCCOCCN(CCOCCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1 ZINC000013822168 JD Annotated Anodyne C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O ZINC000013823400 JD Annotated Anodyne COC(=O)C1=C[C@@H](C(=O)OC)[C@H]2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000013829268 JD Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000013829270 JD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]31)n1c(=O)n(C)c(=O)n1[C@H]2C ZINC000013829272 JD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3n1c(=O)n(C)c(=O)n1[C@H]2C ZINC000013829274 JD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](C[C@H](C(=O)OC)C[C@@H](C(=O)OC)[C@H]31)n1c(=O)n(C)c(=O)n1[C@H]2C ZINC000013829276 JD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@H]3n1c(=O)n(C)c(=O)n1[C@H]2C ZINC000013829278 JD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)[C@H]31)n1c(=O)n(C)c(=O)n1[C@H]2C ZINC000013829280 JD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H]3n1c(=O)n(C)c(=O)n1[C@H]2C ZINC000013829282 JD Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1 ZINC000013829284 JD Annotated Mild CCN(CC)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013831443 JD Annotated Clean CCN(CC)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013831444 JD Annotated Clean CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000013831446 JD Annotated Clean CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013831447 JD Annotated Clean O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cccnc2)cc1 ZINC000013860419 JD Annotated Anodyne O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccncc2)cc1 ZINC000013860420 JD Annotated Anodyne O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cncnc2)cc1 ZINC000013860422 JD Annotated Anodyne NS(=O)(=O)c1cc(NCCNC[C@@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000013861213 JD Annotated Anodyne NS(=O)(=O)c1cc(NCCNC[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000013861214 JD Annotated Anodyne C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C23CC4CC(CC(C4)C2)C3)C1=O ZINC000013862522 JD Annotated Anodyne C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C23CC4CC(CC(C4)C2)C3)C1=O ZINC000013862523 JD Annotated Anodyne CCN1C(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C(=O)[C@@]1(C)c1ccc(C(=N)N)cc1 ZINC000013862524 JD Annotated Anodyne CCN1C(=O)N(CC(=O)N[C@H](CC(=O)O)c2ccccc2)C(=O)[C@@]1(C)c1ccc(C(=N)N)cc1 ZINC000013862525 JD Annotated Anodyne CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(=N)N)cc2)C1=O)[C@@H](CC(=O)O)c1ccccc1 ZINC000013862526 JD Annotated Anodyne CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(=N)N)cc2)C1=O)[C@H](CC(=O)O)c1ccccc1 ZINC000013862527 JD Annotated Anodyne CCOC(=O)/C=c1\s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)Nc1ccccc1 ZINC000013865427 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1)[C@@H]1C=C[C@H]31 ZINC000013886270 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1)[C@@H]1C=C[C@H]31 ZINC000013886271 JD Annotated Anodyne CC[C@H](C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000013891700 JD Annotated Anodyne in-vitro CC[C@H](C)CCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N1 ZINC000013907718 JD Annotated Anodyne O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCOCC2=O)CC1 ZINC000013986538 JD Annotated Anodyne CC(C)[C@H](O)[C@H](O)C[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 ZINC000135636938 JD Annotated Anodyne CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@H]2OC(=O)[C@@](C)(O)CCl)OC1=O ZINC000135730356 JD Annotated Reactive CO[C@@H]1CC(=O)O[C@@H](/C=C\[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O ZINC000135826524 JD Annotated Anodyne C=C1[C@]2(C)OC(=O)[C@]3(O)[C@@H](C)OC(=O)[C@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2O ZINC000135883094 JD Annotated Mild C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(=O)CC[C@]3(C)[C@H]2CC1 ZINC000135955327 JD Annotated Anodyne COC(=O)[C@H]1[C@@H]2[C@@H](OC(C)=O)C[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2C[C@]12C(=O)O[C@@H]1O[C@@H]12 ZINC000135968371 JD Annotated Anodyne CCN(CC)C(=S)N/N=C1\C(=O)N(CN2CCN(c3ncccn3)CC2)c2ccccc21 ZINC000135988277 JD Annotated Mild COc1c(C)[nH]c2c(c1=O)[C@@H](CCCCCC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCC2 ZINC000136006148 JD Annotated Anodyne C=C1C[C@H](O)[C@H]2C(C)(C)[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 ZINC000136198740 JD Annotated Mild COc1c(C)[nH]c2c(c1=O)[C@@H](CCCCCC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCC2=O ZINC000136206911 JD Annotated Anodyne CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@@H](O)O[C@H]4[C@H](O)CO[C@H]5O[C@H]2[C@@H]3[C@@]54O)C1=O ZINC000136208147 JD Annotated Anodyne CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000136243346 JD 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)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000136270442 JD Annotated Mild 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)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000136270490 JD Annotated Mild C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000136444727 JD Annotated Mild C[C@H]1CC(=O)[C@@]2(O)C#C/C=C/C#C[C@@H]3Nc4c(cc(O)c5c4C(=O)c4ccccc4C5=O)[C@]24O[C@@]134 ZINC000136598710 JD Annotated Mild CC1(C)[C@H]2CCC3=C[C@@](C)([C@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000136718144 JD Annotated Anodyne C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](O)[C@@H]2O[C@H]2[C@@](C)(O)C1=O ZINC000136718866 JD Annotated Anodyne C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32[C@H](O)[C@@H]2O[C@H]2[C@@](C)(O)C1=O ZINC000136718934 JD Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3 ZINC000136747778 JD Annotated Mild CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@@H]1O[C@@]12C ZINC000136779830 JD Annotated Anodyne C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(=O)[C@H](O)C(C)C)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 ZINC000136808852 JD Annotated Mild CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000136877540 JD Annotated Anodyne CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(=N)N)cc2)C1=O)[C@H](CC(=O)O)c1ccccc1 ZINC000137004574 JD Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@@H]2[C@H]3C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@@H]2[C@H]1C(C)C ZINC000137067473 JD Annotated Anodyne C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000137105824 JD Annotated Mild C=C1CC[C@H]2[C@@](C)(CO)C[C@H](O)C[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 ZINC000137105904 JD Annotated Mild CC(=O)OC[C@H]1O[C@@H](Sc2ccc(N)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000137119051 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000137184891 JD Annotated Anodyne CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000137285928 JD Annotated Reactive CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000137292385 JD Annotated Mild C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000137294150 JD Annotated Mild CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C ZINC000137295085 JD Annotated Anodyne O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000137297926 JD Annotated Reactive C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000137560523 JD Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000137560578 JD Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000137560633 JD Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)[C@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000137589384 JD Annotated Anodyne C=C1C[C@@H]2OC(=O)[C@@]3(C)CCC[C@](C)([C@H]1CC[C@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]23 ZINC000137626386 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H]12 ZINC000137647008 JD Annotated Mild COc1cc([C@H](C)OC(=O)[C@H]2CS/C(=c3\nc4c(s3)=CC(=O)C=C4)N2)c([N+](=O)[O-])cc1OC ZINC000137677167 JD Annotated Mild COc1cc([C@H](C)OC(=O)[C@@H]2CS/C(=c3/nc4c(s3)=CC(=O)C=C4)N2)c([N+](=O)[O-])cc1OC ZINC000137677247 JD Annotated Mild COc1cc([C@H](C)OC(=O)[C@@H]2CS/C(=c3\nc4c(s3)=CC(=O)C=C4)N2)c([N+](=O)[O-])cc1OC ZINC000137677337 JD Annotated Mild C/C=C(C)/C=C/C(=O)O[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2O ZINC000137735152 JD Annotated Mild C=C1C[C@@H]2OC(=O)[C@@]3(C)CCC[C@](C)([C@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]23 ZINC000137869227 JD Annotated Mild COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2O3)CC1 ZINC000137934690 JD Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2C[C@@H]3CC[C@@H]2O3)CC1 ZINC000137934779 JD Annotated Anodyne CC(=O)O[C@@H]1CC[C@@H]2[C@@]3(C)CCc4ccoc4[C@@]3(C)[C@]3(O)OC[C@]2([C@H]3OC(C)=O)[C@@]1(O)CO ZINC000138100820 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@@H]2[C@@H](O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C ZINC000138107069 JD 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@]3(C)C(=O)OC)[C@H]1C ZINC000138122236 JD Annotated Anodyne CC1(C)O[C@](C)(O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000138141414 JD Annotated Anodyne N#Cc1ccc2ccc(=O)n3c2c1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)C3 ZINC000138143750 JD Annotated Anodyne COc1ccc2ccc(=O)n3c2c1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)C3 ZINC000138153954 JD Annotated Anodyne COc1ccc(C[C@H](O)CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138492377 JD Annotated Anodyne C[C@H](/C=C/C[C@](C)(O)CO)[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 ZINC000138532832 JD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(CO)C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000138544937 JD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CO)C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000138545051 JD Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCC(=O)O)=NO2 ZINC000138578723 JD Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)C[C@H](O)[C@@H]([C@@H](O)[C@@H]3[C@]4(CO4)[C@@H](O)CC[C@@]3(C)[C@H]1OC(C)=O)C2(C)C ZINC000138742788 JD Annotated Anodyne CC1(C)OC=C2C[C@]34CC[C@]5(C)C(=O)[C@](C)(O)[C@H]6[C@@H]5[C@](O[C@H]5[C@@H]6OC(=O)[C@]5(C)O)(O3)C(=O)C4=CC=C21 ZINC000138755918 JD Annotated Mild CC(C)=CCC/C(C)=C/CC1=C(NCCS(=O)(=O)O)C(=O)C2=C(NCCS2(=O)=O)C1=O ZINC000138787871 JD Annotated Mild C=CCOP(=O)(N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C ZINC000138814993 JD Annotated Mild CCOP(=O)(N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC ZINC000138815235 JD Annotated Anodyne CCOP(=O)(N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC ZINC000138815360 JD Annotated Anodyne 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](O)[C@H](O)[C@H]1O ZINC000138833833 JD Annotated Mild C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000138984046 JD Annotated Anodyne CC(=O)OCC1=C2[C@@H](OC(=O)C(C)C)C[C@]3(C)[C@@H]4[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]4[C@]23OC1=O ZINC000139436311 JD Annotated Anodyne biogenic CN1C(=O)c2cccc3c(NCCN4CCCNCCNCCCNCC4)ccc(c23)C1=O ZINC000139712142 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000139713037 JD Annotated Anodyne O=S(=O)(O)O/C=C/c1ccc2c(c1)O[C@H](OS(=O)(=O)O)[C@@H](c1ccc(O)c(O)c1)O2 ZINC000139919106 JD Annotated Clean C=C1[C@@H](O)/C=C/[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000139994407 JD Annotated Reactive COc1ccc(/C=N/NC(=O)C[C@@H]2C(=O)NN=C3c4ccccc4N=CN32)c(C(=O)O)c1OC ZINC000014134917 JD Annotated Reactive COc1ccc(/C=N/NC(=O)C[C@H]2C(=O)NN=C3c4ccccc4N=CN32)c(C(=O)O)c1OC ZINC000014134919 JD Annotated Reactive C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)CC(=O)C(C)=C1[C@@H](O)[C@H]2OC(C)=O ZINC000014409434 JD Annotated Mild COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](COC(=O)CCC(=O)CO)[C@@H]2CO)ccc1O ZINC000014435258 JD Annotated Anodyne COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2COC(=O)CCC(=O)CO)ccc1O ZINC000014435266 JD Annotated Anodyne COC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444003 JD Annotated Anodyne in-man endogenous COC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444005 JD Annotated Anodyne in-man endogenous COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444007 JD Annotated Anodyne in-man endogenous COC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444008 JD Annotated Anodyne in-man endogenous CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444017 JD Annotated Anodyne in-man endogenous CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444019 JD Annotated Anodyne in-man endogenous CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444021 JD Annotated Anodyne in-man endogenous CCOC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444023 JD Annotated Anodyne in-man endogenous CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]12C ZINC000140034614 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4C(=O)C[C@@H](O)CC[C@@]43O)[C@]23O[C@H]13 ZINC000140062050 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@@H]3C(=O)[C@@H]4C[C@H](O)C[C@]4(O)CC[C@H]3[C@]23O[C@H]13 ZINC000140073255 JD Annotated Anodyne C/C=C1\C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@@](C)(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O)C2=O ZINC000140238397 JD Annotated Mild C=C1/C=C\[C@@H](O)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140262359 JD Annotated Anodyne CC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C(=O)C=C[C@@]21C ZINC000140298040 JD Annotated Mild CCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C(=O)C=C[C@@]21C ZINC000140298183 JD Annotated Mild CCCN(C)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000140304908 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5scnc5C#N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140305280 JD Annotated Anodyne C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)C=CC(=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140401237 JD Annotated Reactive C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C=CC(=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140401492 JD Annotated Reactive C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C=CC(=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140401670 JD Annotated Reactive CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C2=O ZINC000140542758 JD Annotated Anodyne CC/C=C\C/C=C\C[C@@]1(O)C=C(Br)C(=O)[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)CCCC(=O)OC ZINC000140559273 JD Annotated Mild C=C1C[C@H]2O[C@@H]2[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140602342 JD Annotated Reactive C=C1C[C@@H](O)[C@H]2O[C@@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@H](OC(C)=O)[C@H]1[C@](C)(OC(C)=O)C(=O)C=C[C@]21C ZINC000140602882 JD Annotated Reactive C/C(=C\CC[C@@H](C)CCO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O ZINC000140707064 JD Annotated Anodyne C=C1/C=C\[C@@H](O)[C@]2(C)[C@H]([C@@H](C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140713935 JD Annotated Anodyne C=C([C@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(C)(C)O)[C@H]1C[C@H](O)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000141006121 JD Annotated Mild CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H]([C@H](O)[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O ZINC000141044964 JD Annotated Anodyne O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000141072721 JD Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000141072916 JD Annotated Anodyne CC(=O)O[C@H]1CC=C(CO)[C@@H]2C(=O)[C@@]3(O)[C@H](/C=C(/C)CC[C@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000141400127 JD Annotated Anodyne C=C1[C@@H](OO)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)C(=O)[C@@H]12 ZINC000141400317 JD Annotated Reactive CC(C)(C)CCN1C(=O)/C(=C2/NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)[C@@H]1C(C)(C)C ZINC000141542734 JD Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cncs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141599743 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141606796 JD Annotated Anodyne Cc1cc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)no1 ZINC000141620125 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5nccs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141684691 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cn(C)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141793923 JD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000141902649 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141946734 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5ccncc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142039034 JD Annotated Anodyne CCN(CC)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142101299 JD Annotated Anodyne Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cnoc1C ZINC000142141619 JD Annotated Mild Cc1cc(CNc2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)no1 ZINC000142146040 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccnnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142146287 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5nccn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]12 ZINC000142146512 JD Annotated Anodyne CCOC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142160998 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccncn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142166143 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5ccnc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142205777 JD Annotated Anodyne Cc1cc(C)n(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 ZINC000142218840 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5ccccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142220610 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5nccn5C)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142227781 JD Annotated Anodyne Cc1cccnc1-c1cc(N2CCC(C(=O)N(C)[C@@H]3CS(=O)(=O)C[C@H]3O)CC2)ncc1Cl ZINC000142238132 JD Annotated Anodyne Cc1cnn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)c1 ZINC000142329804 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cn[nH]c5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142334764 JD Annotated Anodyne Cc1nc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)co1 ZINC000142368870 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ncccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142385469 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCC5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142394677 JD Annotated Anodyne C[C@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000142400405 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cncnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142468732 JD Annotated Anodyne C[C@H]1CN2c3c(nc4c(-c5nccs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000142489999 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5cnccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142580355 JD Annotated Anodyne Cc1c2c(cc3c(-c4cnccn4)noc13)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN21 ZINC000142583653 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cncn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142583885 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5c[nH]cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142589074 JD Annotated Anodyne COC(=O)CC[C@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)O ZINC000142597069 JD Annotated Mild COc1cncc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 ZINC000142603892 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142621075 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142630201 JD Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)NCCO)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@H]21 ZINC000142630838 JD Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@H]21 ZINC000142631066 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccnc(O)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142631757 JD Annotated Anodyne Cc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)sc1Br ZINC000142653475 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(Cl)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142683401 JD Annotated Anodyne C[C@@H]1[C@H]2CN(C(=O)C(C)(C)O)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnc(N)nc3)cc12 ZINC000142717962 JD Annotated Anodyne COc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 ZINC000142785110 JD Annotated Anodyne CN1C=CCC(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000142809387 JD Annotated Anodyne CN1C=CCC(C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000142809612 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5cccnc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142817658 JD Annotated Anodyne C[C@H]1CN2c3c(cc4c(-c5ccncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000142840164 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NC(C)(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142841352 JD Annotated Anodyne O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCNCc3cccnc3)ccc1-2 ZINC000142878006 JD Annotated Anodyne O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CCNCc3cccnc3)ccc1-2 ZINC000142878201 JD Annotated Anodyne CCN1C(=O)N(CC(=O)N[C@H](CC(=O)O)c2ccccc2)C(=O)[C@]1(C)c1ccc(C(=N)N)cc1 ZINC000142943827 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5cnn(C)c5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143015942 JD Annotated Anodyne COCc1cccc(-c2nc(N3CCOCC3)nc3c(N(C)CCO)cc(C(=O)O)nc23)c1 ZINC000143045747 JD Annotated Anodyne CN(CCO)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12 ZINC000143065654 JD Annotated Anodyne C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)O)c(O)c2C3=O)C[C@H](O)[C@@H]1O ZINC000143082645 JD Annotated Clean C[C@H]1CN2c3c(cc4c(-c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000143090514 JD Annotated Anodyne CS(=O)(=O)N1CCN(c2cc(C(=O)O)nc3c(-c4ccccc4)nc(N4CCOCC4)nc23)CC1 ZINC000143090629 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143134353 JD Annotated Anodyne C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)C23CC4CC(CC(C4)C2)C3)C1=O ZINC000143138168 JD Annotated Anodyne C[C@@H](NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1 ZINC000143304680 JD Annotated Anodyne COc1ccc2c(c1)N(CC=C(C)C)C(=O)[C@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O ZINC000143333356 JD Annotated Anodyne Cc1nnsc1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31 ZINC000143342652 JD Annotated Anodyne C[C@H]1CN2c3c(cc4c(-c5cccnn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000143345440 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5nccs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143387769 JD Annotated Anodyne CC(C)Nc1nc(-c2ccc(N3CC[C@H](O)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000143436665 JD Annotated Anodyne CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H]1C ZINC000143441144 JD Annotated Anodyne CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@@H]2COCCO2)C3=O)C[C@H]1C ZINC000143441590 JD Annotated Anodyne CCOC(C)(C)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@](=O)C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000143479082 JD Annotated Anodyne investigational Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCCN(CC(=O)NCCO)C2)cn1 ZINC000143564160 JD Annotated Anodyne Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCCN(CC(=O)NCCO)C2)cn1 ZINC000143564368 JD Annotated Anodyne CCOC[C@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O)C(C)C ZINC000143794689 JD Annotated Anodyne Cc1oc([C@H](CC(C)C)NC(=O)c2ccncc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O ZINC000143812460 JD Annotated Anodyne Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cn(C)cn1 ZINC000143839444 JD Annotated Mild Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cn(C)c(C)n1 ZINC000143846406 JD Annotated Mild Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccnn1C ZINC000143846618 JD Annotated Mild Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cnn(C)c1 ZINC000143854493 JD Annotated Mild Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cccnc1 ZINC000143854909 JD Annotated Mild C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1 ZINC000143855350 JD Annotated Anodyne CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)CCOC)c1 ZINC000143855795 JD Annotated Mild CCCC(=O)N[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000143914104 JD Annotated Anodyne CCCC(=O)N[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000143914321 JD Annotated Anodyne CC(C)Cn1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cn1 ZINC000143923790 JD Annotated Anodyne CC(C)Cn1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cn1 ZINC000143923995 JD Annotated Anodyne COCc1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000143924835 JD Annotated Anodyne COCc1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000143925053 JD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)C(F)F)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000143950973 JD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](NC(=O)C(F)F)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000143951162 JD Annotated Anodyne Cc1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cnc1F ZINC000143961900 JD Annotated Anodyne Cc1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cnc1F ZINC000143962132 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3F)cc2s1 ZINC000143980658 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3F)cc2s1 ZINC000143980879 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(Cl)nc3)cc2s1 ZINC000143984384 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(Cl)nc3)cc2s1 ZINC000143984589 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)C(=O)OC ZINC000143986275 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccccc3F)ccc2s1 ZINC000143995284 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccccc3F)ccc2s1 ZINC000143995498 JD Annotated Anodyne NC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 ZINC000144014634 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)cc3)cc2s1 ZINC000144085599 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)cc3)cc2s1 ZINC000144085813 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(F)c3)cc2s1 ZINC000144087708 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(F)c3)cc2s1 ZINC000144087843 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000144109855 JD Annotated Anodyne Cc1noc(C)c1-c1ccc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 ZINC000144132344 JD Annotated Anodyne Cc1noc(C)c1-c1ccc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 ZINC000144132557 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(Cl)c3)cc2s1 ZINC000144139517 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(Cl)c3)cc2s1 ZINC000144139697 JD Annotated Anodyne CNc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000144164632 JD Annotated Anodyne CNc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000144164835 JD Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](CCC(=O)O)C(=O)O)C(=O)[C@@]12C ZINC000144287378 JD Annotated Mild Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)sc1CCC(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000144359490 JD Annotated Anodyne C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N(CCCO)CCS(=O)(=O)O ZINC000144363546 JD Annotated Anodyne CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 ZINC000144461349 JD Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O ZINC000144470360 JD Annotated Anodyne COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000144519181 JD Annotated Anodyne COc1cc(-c2ccccc2)ccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144519396 JD Annotated Anodyne CCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000144526076 JD Annotated Anodyne CCOc1cc(-c2ccccc2)ccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144526908 JD Annotated Anodyne Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(O)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144530107 JD Annotated Anodyne Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144531008 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@@H]4CN(C(=O)c5ccccc5)C[C@@H]4C3)c12 ZINC000144532685 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@H]4CN(C(=O)c5ccccc5)C[C@@H]4C3)c12 ZINC000144532882 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@@H]4CN(C(=O)c5ccccc5)C[C@H]4C3)c12 ZINC000144533079 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5cccnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000144550887 JD Annotated Anodyne C=C1[C@@H](OO)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@@H](O)[C@@H]12 ZINC000144691783 JD Annotated Reactive Cn1cnc2nc(-c3ccc(N4CCOCC4)cc3)nc(Nc3nc(CO)cs3)c2c1=O ZINC000144802154 JD Annotated Anodyne O=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CC(O)C1 ZINC000144867227 JD Annotated Anodyne O=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CC(O)C1 ZINC000144867435 JD Annotated Anodyne CCCS(=O)(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C ZINC000144967552 JD Annotated Anodyne COc1cc(O)c2c(O)c3c(c(CC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(O)=C(C(C)=O)C(=O)[C@@]1(O)C3=O ZINC000014514461 JD Annotated Mild COc1cccc(CNc2cc(C(=O)NCCNC(C)=O)cc(S(=O)(=O)N(C)C)c2)c1OC ZINC000014537919 JD Annotated Anodyne CCC1=C(O[C@]2(CC)C(=O)C(=O)c3c(O)c(O)cc(O)c3C2=O)C(=O)c2c(O)c(O)cc(O)c2C1=O ZINC000014557422 JD Annotated Mild C=CC[C@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(/C=C/CO)=C[C@@]2(OC)C(=O)C1(OC)OC ZINC000014557718 JD Annotated Mild O=CNc1ccccc1C(=O)CCNC(=O)CC(=O)NCCCCNC(=O)Cc1ccccc1 ZINC000014609819 JD Annotated Anodyne O=CNc1ccccc1C(=O)CCNC(=O)CC(=O)NCCCCn1cnc2ccccc2c1=O ZINC000014609826 JD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2OC)/C=C/NC(=O)[C@@H](CC(C)C)NC1=O ZINC000014610387 JD Annotated Anodyne COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]c(N)n1)=NO2 ZINC000014683664 JD Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH]c(N)n1)=NO2 ZINC000014683668 JD Annotated Anodyne CO[C@@H]1[C@@H](CO)O[C@H](n2c(Cl)cc3c(=O)c4c(O)c(C)cc(Cl)c4oc32)[C@H](O)[C@H]1O ZINC000014684012 JD Annotated Anodyne O=C(O)c1ccc2c(c1)O[C@@]1(O)C(=O)c3c(O)cc(O)cc3O[C@@]1(c1ccc(O)c(O)c1)O2 ZINC000014684683 JD Annotated Clean O=C(O)c1ccc2c(c1)O[C@]1(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C(=O)[C@]1(O)O2 ZINC000014684684 JD Annotated Clean O=C(CCc1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@H]1OC(=O)CCc1ccc(O)cc1 ZINC000014684811 JD Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)cc(OC)c1OC(CO)CO ZINC000014689357 JD Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)cc(OC)c1OC(CO)CO ZINC000014689359 JD Annotated Anodyne CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692905 JD Annotated Anodyne in-man biogenic CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692907 JD Annotated Anodyne in-man biogenic CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692908 JD Annotated Anodyne in-man biogenic CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000014692910 JD Annotated Anodyne in-man biogenic O=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2CO)[C@@H](OC(=O)[C@H]2C=CCC2)[C@H](O)[C@@H]1O)[C@H]1C=CCC1 ZINC000014693169 JD Annotated Anodyne COC1=C(N)C(=O)c2nc(-c3[nH]c(=O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O ZINC000014717342 JD Annotated Mild in-vitro O=S(=O)(O)Oc1cc(O)cc(O)c1-c1c(O)cc(O)c(-c2c(O)cc(O)cc2O)c1O ZINC000014721759 JD Annotated Anodyne CC(=O)OC[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C ZINC000014725061 JD Annotated Clean O=C(O)C[C@H](OC(=O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O)C(=O)O ZINC000014726951 JD Annotated Clean CN1C(=O)[C@](O)(Cc2ccc(O)c(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 ZINC000014765767 JD Annotated Clean COc1ccc2cc(NC(=O)C3=NO[C@H]4[C@H](O)C=C[C@@H](Cl)[C@@]4(O)C3)c(=O)oc2c1OC ZINC000014770028 JD Annotated Reactive NC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000014827346 JD Annotated Clean Cc1cc(O)c2c(c1)[C@](O)([C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000014855234 JD Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)([C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000014855237 JD Annotated Anodyne O=C1c2cc(O)c(-c3cc(CCO)ccc3O)c(O)c2C(=O)c2c1cc(O)c(C(=O)O)c2C(=O)O ZINC000014884982 JD Annotated Clean COCCNS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O ZINC000014947214 JD Annotated Anodyne Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O ZINC000014947217 JD Annotated Anodyne CC(C)N(CCO)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949996 JD Annotated Anodyne C[C@@H](C(=O)N(CCO)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949999 JD Annotated Anodyne C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O ZINC000014950088 JD Annotated Anodyne in-vivo C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O ZINC000014950092 JD Annotated Anodyne in-vivo C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950153 JD Annotated Anodyne O=C(CCc1cccc(NS(=O)(=O)O)c1)N1CCc2ccc(NS(=O)(=O)O)cc2C1 ZINC000014952773 JD Annotated Anodyne CN(C)CCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1 ZINC000014960839 JD Annotated Mild CN(C)CCNC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1 ZINC000014960851 JD Annotated Mild CNC(=O)CNC(=O)COc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 ZINC000014966950 JD Annotated Anodyne CNC(=O)CNC(=O)COc1ccccc1CNC[C@H](O)c1cc(Br)cs1 ZINC000014966954 JD Annotated Anodyne CNC(=O)CNC(=O)CCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 ZINC000014966975 JD Annotated Anodyne CNC(=O)CNC(=O)CCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1 ZINC000014966979 JD Annotated Anodyne COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(C)o1)CC2 ZINC000014969614 JD Annotated Anodyne COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(C)o1)CC2 ZINC000014969619 JD Annotated Anodyne COc1c(C)cnc(CN2C(=O)C[C@@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C ZINC000014976790 JD Annotated Anodyne COc1c(C)cnc(CN2C(=O)C[C@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C ZINC000014976793 JD Annotated Anodyne CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3c[nH]c4ncccc34)sc21 ZINC000014977631 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@@](C)(O)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C ZINC000145463249 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccccc3)ccc2s1 ZINC000145471380 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccccc3)ccc2s1 ZINC000145471592 JD Annotated Anodyne CCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000145473884 JD Annotated Anodyne CCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000145474089 JD Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(F)nc1 ZINC000145475938 JD Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(F)nc1 ZINC000145476150 JD Annotated Anodyne COCc1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000145491461 JD Annotated Anodyne COCc1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000145491675 JD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3F)ccc2s1 ZINC000145529996 JD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3F)ccc2s1 ZINC000145530187 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5ccccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145730863 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@@H](C)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145758805 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5ccncc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145759814 JD Annotated Anodyne C=C[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145789959 JD Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145864433 JD Annotated Anodyne C[C@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)O1 ZINC000145879953 JD Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](OS(=O)(=O)O)[C@@]2(C)CO)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O ZINC000145910286 JD Annotated Mild N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)s2)c(F)c1 ZINC000145929965 JD Annotated Anodyne C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2[N+](=O)[O-])s1)C(=O)N(CCCO)CC(=O)O ZINC000145956718 JD Annotated Bother C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2[N+](=O)[O-])s1)C(=O)N(CCCO)CC(=O)O ZINC000145956930 JD Annotated Bother N=C(N)c1ccc(OC(=O)c2csc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c(F)c1 ZINC000145978985 JD Annotated Anodyne C[C@@H](Cc1ncc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000145985036 JD Annotated Anodyne C[C@H](Cc1ncc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000145985239 JD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000146072572 JD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000146072762 JD Annotated Anodyne COCc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146080222 JD Annotated Anodyne COCc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146080385 JD Annotated Anodyne CC(=O)N1CCN(c2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1 ZINC000146531810 JD Annotated Anodyne COc1ccc([C@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)cc1 ZINC000146821110 JD Annotated Anodyne Cc1cccnc1-c1cc(N2CC(C(=O)N(C)[C@@H]3CS(=O)(=O)C[C@H]3O)C2)ncc1Cl ZINC000146834375 JD Annotated Anodyne CC1=NN(c2ccccc2)/C(=N/N=C(N)N)[C@H]1C[C@@H]1C(C)=NN(c2ccccc2)/C1=N\N=C(N)N ZINC000147760380 JD Annotated Mild CC1=NN(c2ccccc2)/C(=N\N=C(N)N)[C@H]1C[C@@H]1C(C)=NN(c2ccccc2)/C1=N/N=C(N)N ZINC000147760609 JD Annotated Mild Cc1ccc(C(=O)NC[C@H]2CCOC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12 ZINC000148178530 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)N(Cc3cn[nH]c3)C1)C2 ZINC000148258681 JD Annotated Anodyne COc1ccc(C(CO)CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000148415854 JD Annotated Anodyne Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O ZINC000148451035 JD Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148506441 JD Annotated Mild COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CCC2)c1=O ZINC000148609875 JD Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CC2)c1=O ZINC000148661212 JD Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148666277 JD Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148877875 JD Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148974359 JD Annotated Mild COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCC2)c1=O ZINC000149044176 JD Annotated Anodyne COc1ccc(C[C@@H](O)CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000149046907 JD Annotated Anodyne C[C@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O ZINC000149066020 JD Annotated Anodyne COC(=O)c1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1 ZINC000149212531 JD Annotated Anodyne Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NC[C@@H]1CCCO1 ZINC000149236907 JD Annotated Anodyne Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NC[C@H]1CCCO1 ZINC000149237124 JD Annotated Anodyne C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cncn3C)n[nH]c2C1(C)C ZINC000149481725 JD Annotated Anodyne C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cn(C)cn3)n[nH]c2C1(C)C ZINC000149483919 JD Annotated Anodyne CC1(C)C=Cc2c(ccc3c2N(O)C(=O)[C@@]32[C@H](O)[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1 ZINC000149556743 JD Annotated Anodyne CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O ZINC000149627752 JD Annotated Anodyne COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000149839454 JD Annotated Anodyne COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000149839696 JD Annotated Anodyne CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCC(F)(F)F)c1=O ZINC000149937449 JD Annotated Anodyne CN(C)C(=O)Cn1c(=O)c(C(=O)NC(C)(C)CO)c(O)c2ncc(Cc3ccc(F)cc3)cc21 ZINC000149984521 JD Annotated Anodyne COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@H](CO)NC(C)=O ZINC000001550370 JD Annotated Anodyne COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@@H](N)CO ZINC000001550371 JD Annotated Anodyne O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21 ZINC000001550590 JD Annotated Anodyne in-vivo NC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1 ZINC000001551504 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@]23[C@H]4N5CCC[C@@]4(CC[C@]12C(=O)OC)CC(=O)[C@H]3C5 ZINC000001624237 JD Annotated Anodyne NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)c1cc(=O)c3ccc(O)cc3o1)=NS2(=O)=O ZINC000001630096 JD Annotated Anodyne O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NCNN1CC(=O)N(c2ccc(Cl)cc2)CC1=O ZINC000001635875 JD Annotated Anodyne O=C(c1ccc2ccccc2c1)C1(I)S(=O)(=O)OCCOS1(=O)=O ZINC000001647412 JD Annotated Mild Cc1nc2ccc(S(=O)(=O)Nc3nccs3)cc2c(=O)n1NS(=O)(=O)c1nccs1 ZINC000001651093 JD Annotated Anodyne Cc1cn(Cc2cccc(C3=NCCCN3)c2)c(=O)n(Cc2cccc(C3=NCCCN3)c2)c1=O ZINC000001654993 JD Annotated Anodyne COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000001656709 JD Annotated Clean O=CNNC(=O)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 ZINC000001660361 JD Annotated Reactive CC(C)(C)c1cc(OCc2nnc(S)n2N)c(Cl)cc1OCc1nnc(S)n1N ZINC000001660946 JD Annotated Anodyne CCOC(=O)[C@@](Br)(C(N)=O)[C@]1(O)OC(c2ccccc2)=C(Br)C1=O ZINC000001663146 JD Annotated Mild CCOC(=O)[C@](Br)(C(N)=O)[C@]1(O)OC(c2ccccc2)=C(Br)C1=O ZINC000001663147 JD Annotated Mild CCOC(=O)[C@@](Br)(C(N)=O)[C@@]1(O)OC(c2ccccc2)=C(Br)C1=O ZINC000001663148 JD Annotated Mild CCOC(=O)[C@](Br)(C(N)=O)[C@@]1(O)OC(c2ccccc2)=C(Br)C1=O ZINC000001663149 JD Annotated Mild COc1cc2c(cc1OC)[C@H](O)[C@](O)(CO)[C@@H](C(=O)O)[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000001681748 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1C ZINC000001795769 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1C ZINC000001795775 JD Annotated Anodyne CCOC(=O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1 ZINC000001891846 JD Annotated Anodyne COCCN1Cc2cc(C(=O)NCc3nc4nc(C)ccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O ZINC000001893960 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)C(=O)O)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12 ZINC000015110395 JD Annotated Anodyne in-vitro O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(-c3ccc(O)c(O)c3)c3cc(O)c(O)cc3c2)C1 ZINC000015112078 JD Annotated Clean in-vitro biogenic CC[C@@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000015148513 JD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000015148515 JD Annotated Anodyne CC[C@@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000015148517 JD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000015148519 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000015158167 JD Annotated Mild in-man endogenous C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)C[C@@]1(C)CC[C@@H](O)[C@@H](COC(C)=O)[C@H]2O1 ZINC000015198324 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@@]1(C)CC[C@@H](O)[C@@H](COC(C)=O)[C@H]2O1 ZINC000015198325 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(C)CC[C@@H](O)[C@@H](COC(C)=O)[C@H]2O1 ZINC000015198326 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(C)CC[C@@H](O)[C@@H](COC(C)=O)[C@H]2O1 ZINC000015198328 JD Annotated Mild CC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C)N[C@H]32)n2c1nc1ccccc1c2=O ZINC000015216237 JD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C)N[C@H]32)n2c1nc1ccccc1c2=O ZINC000015216239 JD Annotated Anodyne O=c1oc2c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c(c2c2c(O)c(O)c(O)cc12)c3c54 ZINC000015216592 JD Annotated Clean O=C(O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43 ZINC000015216593 JD Annotated Clean COC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43 ZINC000015216595 JD Annotated Clean C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O ZINC000150042543 JD Annotated Anodyne C[C@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O ZINC000150042668 JD Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCOCC2)c1=O ZINC000150145997 JD Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC(C)C)c1=O ZINC000150258647 JD Annotated Anodyne C[C@@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O ZINC000150275179 JD Annotated Anodyne CN(C)C(=O)Cn1c(=O)c(C(=O)NC2(CO)CCCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 ZINC000150277461 JD Annotated Anodyne O=C1CCC2=C1[C@@H](O)OC1=C2[C@@]2(Cc3ccc(O)c(c3)-c3cc(ccc3O)CCOC2=O)OC1=O ZINC000153920386 JD Annotated Mild Nc1nonc1-n1nnc(C(=O)NN/C=C2\C=C(Br)C=CC2=O)c1CNc1ccccc1 ZINC000015837259 JD Annotated Reactive CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1 ZINC000015879904 JD Annotated Reactive O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 ZINC000015884973 JD Annotated Reactive O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 ZINC000015884975 JD Annotated Reactive COC1=CC(=Cc2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=C(OC)C1=O ZINC000015899681 JD Annotated Mild C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C ZINC000015924591 JD Annotated Anodyne C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=C(OC)C1=O ZINC000015924849 JD Annotated Mild CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C ZINC000015935428 JD Annotated Anodyne CN(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCN(C)C ZINC000015935495 JD Annotated Anodyne CCCN(CCC)Cc1c(C(=O)NN/C=C2\C=Nc3ccccc32)nnn1-c1nonc1N ZINC000015937015 JD Annotated Reactive CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1 ZINC000015937099 JD Annotated Anodyne CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21Cc1ccccc1 ZINC000015941152 JD Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21C ZINC000015941171 JD Annotated Anodyne C[C@@]12C(=O)N(CCO)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000015941176 JD Annotated Anodyne C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=C(OC)C1=O ZINC000015952064 JD Annotated Mild C/C(NNC(=O)CCC(=O)O)=C1\C(=O)N=c2ccc(Br)cc2=C1c1ccccc1 ZINC000015952894 JD Annotated Reactive C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C ZINC000015953051 JD Annotated Anodyne Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CNC(=S)N5CCN(c6ccccn6)CC5)(O4)[C@@H]3C2=O)cc1 ZINC000015961247 JD Annotated Anodyne CC1(C)O[C@@H]2O[C@H](C(=O)NN/C=C3\C=C(Br)C=CC3=O)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000015974074 JD Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CC(=O)OC)OC(=O)N2C1=O ZINC000015974515 JD Annotated Mild COC1=C/C(=C/NNC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)C=C(Br)C1=O ZINC000015974584 JD Annotated Reactive Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccc2Br)c1CN1CCCC1 ZINC000015989422 JD Annotated Reactive Nc1nonc1-n1nnc(C(=O)N/N=C\c2c(Cl)cccc2Cl)c1CN1CCOCC1 ZINC000015989449 JD Annotated Reactive Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccc(Cl)cc2Cl)c1CN1CCCC1 ZINC000015989538 JD Annotated Reactive CO[C@]12CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@H](OC(C)=O)C[C@]1(C)OC(C)=O)O2 ZINC000157027248 JD Annotated Anodyne C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 ZINC000016052246 JD Annotated Anodyne in-vivo CCN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000016684562 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)\C=C/[C@H](O)C[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000016955779 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)\C=C\[C@H](O)C[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000016955781 JD Annotated Anodyne O=C(NCCN1CCOCC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3CO)nc12 ZINC000165560750 JD Annotated Anodyne Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CCC(O)CC4)c3n2)c1=O ZINC000165760043 JD Annotated Anodyne C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000165977858 JD Annotated Mild C=C1CC[C@@H](OC(C)=O)[C@@]2(C)C=CC(=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000166389272 JD Annotated Reactive CC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@@]21C ZINC000166389934 JD Annotated Anodyne CC(=O)O[C@H]1C[C@](C)(C=O)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000166474942 JD Annotated Mild CCc1ncnc(-c2ccc(C(=O)NC[C@@H](O)CN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167352100 JD Annotated Mild CCc1ncnc(-c2ccc(C(=O)NC[C@H](O)CN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167352177 JD Annotated Mild CCc1ncnc(-c2ccc(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167415368 JD Annotated Mild Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)nnn1-c1nonc1N ZINC000167955271 JD Annotated Anodyne Cc1c(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)nnn1-c1nonc1N ZINC000167964759 JD Annotated Anodyne COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1 ZINC000168520075 JD Annotated Mild N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(-n5cccn5)cc4Cl)C3)n1)CN(C=O)C2 ZINC000168571957 JD Annotated Mild COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cncc(C#N)n4)C3)c(Cl)c2)CC1 ZINC000168630636 JD Annotated Mild CC[C@@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@@H](O)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000169291157 JD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@@H](O)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000169291158 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@@H]2[C@@]3(O)[C@]45O[C@]4(C)C(=O)O[C@H]5/C=C(\C)CC[C@@]3(OC(C)=O)[C@@]12C ZINC000169292315 JD Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 ZINC000169292793 JD Annotated Anodyne in-man COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1 ZINC000169292794 JD Annotated Anodyne in-man CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3/C[C@](C)(C(=O)[C@H](O)[C@H]([C@@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000169292799 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3/C[C@](C)(C(=O)[C@H](O)[C@H]([C@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000169292800 JD Annotated Anodyne COc1ccc2nccc(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@@H](O)C3)c2n1 ZINC000169294066 JD Annotated Anodyne COC(=O)[C@@H]1C(=O)/C(=C/NC[C@@H](C)/N=C/C2=C(O)[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000169294248 JD Annotated Mild COC(=O)[C@@H]1C(O)=C(/C=N/[C@H](C)CN/C=C2\C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C ZINC000169294249 JD Annotated Mild COC(=O)[C@@H]1C(=O)/C(=C/NC[C@H](C)/N=C/C2=C(O)[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000169294250 JD Annotated Mild COC(=O)[C@@H]1C(O)=C(/C=N/[C@@H](C)CN/C=C2\C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C ZINC000169294251 JD Annotated Mild COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O ZINC000169294765 JD Annotated Anodyne COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O ZINC000169294766 JD Annotated Anodyne COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O ZINC000169294767 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296475 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296476 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296477 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296478 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296768 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296769 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296770 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000169296771 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000169296948 JD Annotated Bother O=C1[C@@H]2[C@H]3C=C[C@@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000169296949 JD Annotated Bother O=C1[C@H]2[C@H]3C=C[C@@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000169296952 JD Annotated Bother O=C(N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000169298717 JD Annotated Reactive O=C(N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000169298718 JD Annotated Reactive CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3Nc4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169299345 JD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3Nc4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000169299346 JD Annotated Anodyne COc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000169299421 JD Annotated Mild COc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000169299422 JD Annotated Mild COc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000169299423 JD Annotated Mild COc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO ZINC000169299424 JD Annotated Mild C[C@@H](C(=O)NC[C@H]1CCCO1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br ZINC000169299904 JD Annotated Reactive C[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br ZINC000169299905 JD Annotated Reactive Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169300470 JD Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169300471 JD Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169300472 JD Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169300473 JD Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1cccc(F)c1)[C@H](C3)C2 ZINC000169306370 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]2C)cc1 ZINC000169306592 JD Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccn2)N(N=O)[C@H](c2ccccn2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306774 JD Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccn2)N(N=O)[C@@H](c2ccccn2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306776 JD Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccccn2)N(N=O)[C@@H](c2ccccn2)[C@H](C(=O)OCC)S1(=O)=O ZINC000169306777 JD Annotated Anodyne Cn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306935 JD Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(C#N)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306942 JD Annotated Mild Cn1c(CN2C(=O)CN(c3cccc(C#N)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306945 JD Annotated Mild CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(N=O)[C@H](c2cccnc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306970 JD Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(N=O)[C@@H](c2cccnc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306971 JD Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(N=O)[C@@H](c2cccnc2)[C@H](C(=O)OCC)S1(=O)=O ZINC000169306972 JD Annotated Anodyne CN(C)c1ccc([C@@H]2SCC(=O)N2[C@@H]2C(C#N)=C3CCCN3[C@@]2(O)N2CCOCC2)cc1 ZINC000169306983 JD Annotated Reactive CN(C)c1ccc([C@@H]2SCC(=O)N2[C@H]2C(C#N)=C3CCCN3[C@@]2(O)N2CCOCC2)cc1 ZINC000169306985 JD Annotated Reactive CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@@H](C)[C@@H](C)O)O[C@@H](O1)[C@@]2(O)[C@@]43O ZINC000169307047 JD Annotated Mild CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@@H](C)O)O[C@@H](O1)[C@@]2(O)[C@@]43O ZINC000169307050 JD Annotated Mild CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@@H](C)[C@H](C)O)O[C@@H](O1)[C@@]2(O)[C@@]43O ZINC000169307052 JD Annotated Mild CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@H](C)O)O[C@@H](O1)[C@@]2(O)[C@@]43O ZINC000169307055 JD Annotated Mild Cn1c(CN2CN(c3ccc(F)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169307601 JD Annotated Mild Cc1cc(C(=O)O)ccc1N/N=C1\C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O ZINC000169307960 JD Annotated Mild Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(C(=O)O)cc1)C(S(=O)(=O)O)=C2 ZINC000169307962 JD Annotated Mild Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(C(=O)O)cc1F)C(S(=O)(=O)O)=C2 ZINC000169307965 JD Annotated Mild COc1cc(C(=O)O)ccc1N/N=C1\C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O ZINC000169307968 JD Annotated Mild Cc1cc(C(=O)O)cc(C)c1N/N=C1\C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O ZINC000169307969 JD Annotated Mild CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)CNC(=O)OCc4ccccc4)CC3)nc21 ZINC000169309682 JD Annotated Anodyne COc1ccc(C(=O)N2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c(OC)c1 ZINC000169310866 JD Annotated Anodyne O=C(c1cc(Cl)c(O)cc1O)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1 ZINC000169310868 JD Annotated Anodyne COCCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(\C)NCCOc1ccccc1)C2=O ZINC000169310873 JD Annotated Mild CNC(=O)NC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)NC(=O)NC ZINC000169312907 JD Annotated Bother O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000169314477 JD Annotated Mild O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000169314480 JD Annotated Mild O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000169314481 JD Annotated Mild CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@@H](C(=O)OCCO)C(C)C)CN1C ZINC000169314804 JD Annotated Anodyne CSc1c(O)c2c(c(O)c1SC)[C@H](CO)N1[C@@H](C2)[C@H]2[C@H](C(=O)O)C[C@@H]([C@@H]1C#N)N2C ZINC000169315669 JD Annotated Mild CCN[C@H]1CN(c2nc(N3CCO[C@@H](NCC)C3)nc(N3CCCc4ccccc43)n2)CCO1 ZINC000169316668 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4CCC[C@@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000169316789 JD Annotated Anodyne CS(=O)(=O)N(C/C=C\CCCC(=O)O)C/C=C/[C@@H](O)CS(=O)(=O)c1ccc(F)cc1 ZINC000169317017 JD Annotated Anodyne CS(=O)(=O)N(C/C=C\CCCC(=O)O)C/C=C/[C@H](O)CS(=O)(=O)c1ccc(F)cc1 ZINC000169317018 JD Annotated Anodyne COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000169318328 JD Annotated Mild COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000169318331 JD Annotated Mild COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000169318332 JD Annotated Mild COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000169318333 JD Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCSc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169319826 JD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169319828 JD Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCSc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169319830 JD Annotated Mild CC(=O)OC[C@H]1O[C@@H](Cn2cnc3c(-c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169319927 JD Annotated Anodyne C/C(=N\N(C)C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320550 JD Annotated Mild C/C(=N\N1CCOCC1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320597 JD Annotated Mild C/C(=N\NCCN(C)C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320607 JD Annotated Mild C/C(=N\N1CCOC1=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320610 JD Annotated Mild CC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320611 JD Annotated Reactive CCCC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320615 JD Annotated Reactive C/C(=N\NC(=O)CC#N)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320643 JD Annotated Reactive C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@@H]12 ZINC000169320908 JD Annotated Mild CCCCNc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O ZINC000169320993 JD Annotated Anodyne C[C@@H]1CN(c2noc([C@@H]3COCCO3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1 ZINC000169322349 JD Annotated Mild C[C@@H]1CN(c2noc([C@H]3COCCO3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1 ZINC000169322351 JD Annotated Mild C/C(=N/NC(=N)N)c1ccc(CNC(=O)N(Cc2ccc(/C(C)=N/NC(=N)N)cc2)N=O)cc1 ZINC000169323544 JD Annotated Reactive CCN(CC)c1ncnc2c1nc(N(CC)CC)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O ZINC000169326400 JD Annotated Anodyne CC1(C)[N+]([O-])=c2ccc(CN3CCN(/C(=N/c4ccccc4)NCc4ccco4)CC3)cc2=[N+]1[O-] ZINC000169328594 JD Annotated Mild Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169329940 JD Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169329942 JD Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169329944 JD Annotated Anodyne Cc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 ZINC000169331981 JD Annotated Anodyne CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169332547 JD Annotated Anodyne CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169332549 JD Annotated Anodyne CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@@H](NC(C)=O)[C@H](CC(=O)O)O[C@H](CO)[C@H]1O ZINC000169332788 JD Annotated Mild CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](NC(C)=O)[C@H](CC(=O)O)O[C@H](CO)[C@H]1O ZINC000169332790 JD Annotated Mild CCOC(=O)c1cc(CBr)nn1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169332955 JD Annotated Reactive C[C@@H]1OC(=O)c2c(O)cc(OCCn3ccnn3)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C ZINC000169333019 JD Annotated Mild C[C@@H]1OC(=O)c2c(O)cc(OCCn3ccnn3)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C ZINC000169333020 JD Annotated Mild C[C@@H]1OC(=O)c2c(O)cc(OCCn3ccnn3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C ZINC000169333022 JD Annotated Mild CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000169334136 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000169334139 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000169334140 JD Annotated Clean CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3O ZINC000169334222 JD Annotated Anodyne CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000169335372 JD Annotated Clean CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000169335376 JD Annotated Clean CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCSCc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169335432 JD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169335433 JD Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCSCc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169335435 JD Annotated Mild O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000169336304 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000169336305 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000169336308 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000169336309 JD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169337338 JD Annotated Mild C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169337339 JD Annotated Mild CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3Nc4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169337427 JD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3Nc4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000169337429 JD Annotated Anodyne COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NCC(N)=O)c2)c(OC)c1 ZINC000169338518 JD Annotated Anodyne Cn1cnc2c(nc(SCc3ccccc3)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c1=N ZINC000169339008 JD Annotated Anodyne Cc1nc(N)c2nc(SCc3ccccc3)n([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)c2n1 ZINC000169339013 JD Annotated Anodyne CC1(C)S[C@@H]2[C@H](NC(=O)c3c(-c4ccccc4)[n+]([O-])c4ccccc4[n+]3[O-])C(=O)N2[C@H]1C(=O)O ZINC000169339105 JD Annotated Anodyne CC[C@@H](C(=O)NO)[C@@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(Br)cc2)cn1C ZINC000169339332 JD Annotated Mild CC[C@H](C(=O)NO)[C@@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(Br)cc2)cn1C ZINC000169339333 JD Annotated Mild CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(Br)cc2)cn1C ZINC000169339335 JD Annotated Mild CC[C@H](C(=O)NO)[C@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(Br)cc2)cn1C ZINC000169339337 JD Annotated Mild C[C@@H](N1CCn2nnc(Br)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169339804 JD Annotated Anodyne C[C@@H](N1CCn2nnc(-c3cncnc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169339811 JD Annotated Anodyne C[C@@H](N1CCn2nnc(-c3ccc(C#N)nc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169339812 JD Annotated Mild CC(C)(C)C(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340184 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340188 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340189 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340191 JD Annotated Anodyne O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCCN1CCOCC1 ZINC000169340720 JD Annotated Anodyne O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCCN1CCOCC1 ZINC000169340722 JD Annotated Anodyne O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)C(F)(F)F)CC1 ZINC000169340743 JD Annotated Anodyne CCCNC(=O)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(C(F)(F)F)nn2C)CC1 ZINC000169340744 JD Annotated Anodyne O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2cnsc2)CC1 ZINC000169340746 JD Annotated Anodyne O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2cscn2)CC1 ZINC000169340752 JD Annotated Anodyne Cc1cccc(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)n1 ZINC000169340759 JD Annotated Anodyne COc1ccc(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)cn1 ZINC000169340768 JD Annotated Anodyne COc1ccncc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 ZINC000169340769 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340871 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340874 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340875 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169340876 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1 ZINC000169341040 JD Annotated Anodyne CC1(C)[C@@H](O)C[C@@H]2[C@@]1(O)[C@@H](O)C[C@]13C[C@@](C)(O)[C@@H](CC[C@@H]1[C@@]2(C)O)[C@H]3OC(=O)CCCl ZINC000169341459 JD Annotated Reactive CC1(C)[C@H](O)C[C@@H]2[C@@]1(O)[C@@H](O)C[C@]13C[C@@](C)(O)[C@@H](CC[C@@H]1[C@@]2(C)O)[C@H]3OC(=O)CCCl ZINC000169341461 JD Annotated Reactive CC1(C)[C@@H](O)C[C@H]2[C@@]1(O)[C@@H](O)C[C@]13C[C@@](C)(O)[C@@H](CC[C@@H]1[C@@]2(C)O)[C@H]3OC(=O)CCCl ZINC000169341463 JD Annotated Reactive CC1(C)[C@H](O)C[C@H]2[C@@]1(O)[C@@H](O)C[C@]13C[C@@](C)(O)[C@@H](CC[C@@H]1[C@@]2(C)O)[C@H]3OC(=O)CCCl ZINC000169341465 JD Annotated Reactive CC1(C)[C@@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@]1=O ZINC000169342040 JD Annotated Anodyne CCCc1cc(=O)oc2c3c(cc(OCCOC(=O)c4cnccn4)c12)O[C@H]([N+](=O)[O-])[C@H]3O ZINC000169343001 JD Annotated Bother O=C(OCCOc1cc2c(c3oc(=O)c4c(c13)CCCC4)[C@H](O)[C@@H]([N+](=O)[O-])O2)c1cnccn1 ZINC000169343014 JD Annotated Bother CCCNC(=O)NS(=O)(=O)N1CCC(CCNC(=O)c2cccc3c2OCCO3)CC1 ZINC000169343424 JD Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2CCCCO2)CC1 ZINC000169343434 JD Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2CCCCO2)CC1 ZINC000169343435 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000169343480 JD Annotated Anodyne C[C@@H](N1CCn2nc(Br)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343609 JD Annotated Anodyne C[C@@H](N1CCn2nc(-c3cncnc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343619 JD Annotated Anodyne C[C@@H](N1CCn2nc(-c3ccc(C#N)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343622 JD Annotated Mild C[C@@H](N1CCn2nc(-c3cncc(C#N)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343626 JD Annotated Mild Cc1ncc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1 ZINC000169343628 JD Annotated Anodyne COc1ncc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1 ZINC000169343630 JD Annotated Anodyne C=C1C[C@@](C)(Cn2cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)[nH]c2=O)OC1=O ZINC000169344183 JD Annotated Mild C=C1C[C@](C)(Cn2cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)[nH]c2=O)OC1=O ZINC000169344184 JD Annotated Mild CCCC(=O)Nc1ncnc2c1nc(N)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1OC(=O)CCC ZINC000169345320 JD Annotated Anodyne CCCC(=O)Nc1ncnc2c1nc(O)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1OC(=O)CCC ZINC000169345322 JD Annotated Anodyne COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000169345885 JD Annotated Anodyne COC(=O)[C@]12C[N+](C)(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 ZINC000169346565 JD Annotated Bother COC(=O)[C@@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 ZINC000169346566 JD Annotated Bother COc1c(Br)cc(/C=C/C(=O)NCCNCCNCCN)cc1Br ZINC000169346609 JD Annotated Anodyne N[C@@H]1NC(=S)NN=C1n1c(-c2ccccc2)c(S(N)(=O)=O)c2cc(C(F)(F)F)ccc21 ZINC000169346655 JD Annotated Anodyne N[C@H]1NC(=S)NN=C1n1c(-c2ccccc2)c(S(N)(=O)=O)c2cc(C(F)(F)F)ccc21 ZINC000169346656 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000169347068 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000169347069 JD Annotated Anodyne CN1CCN(CCS(=O)(=O)Nc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1 ZINC000169348820 JD Annotated Mild CN1CCN(CCCS(=O)(=O)Nc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1 ZINC000169348821 JD Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1cnccn1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000169349787 JD Annotated Mild CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169350222 JD Annotated Anodyne COC(=O)N/C(C)=C1C(=C\COC(=O)c2ccc([N+](=O)[O-])cc2)/[C@@](O)(CC=O)C#C/C=C/C#C[C@@H]/1O ZINC000169351554 JD Annotated Mild C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169351728 JD Annotated Mild C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000169351731 JD Annotated Mild CC1=NN(C(=O)c2cc3ccccc3oc2=O)C(=O)[C@@H]1CNc1cccc(S(N)(=O)=O)c1 ZINC000169351909 JD Annotated Anodyne CC1=NN(C(=O)c2cc3ccccc3oc2=O)C(=O)[C@H]1CNc1cccc(S(N)(=O)=O)c1 ZINC000169351910 JD Annotated Anodyne C#CCn1nc(-n2cc(Cn3c(N)nc(C(F)(F)F)cc3=O)nn2)c2ccc(C(F)(F)F)nc21 ZINC000169351934 JD Annotated Mild OCCCCc1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353814 JD Annotated Anodyne OCCCCc1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353815 JD Annotated Anodyne COC(=O)CCCc1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353826 JD Annotated Anodyne COC(=O)CCCc1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353827 JD Annotated Anodyne O=C(O)CCCc1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353829 JD Annotated Anodyne O=C(O)CCCc1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353830 JD Annotated Anodyne CCOC(=O)c1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353831 JD Annotated Anodyne CCOC(=O)c1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 ZINC000169353832 JD Annotated Anodyne COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](OC)C3)c2c1 ZINC000169354095 JD Annotated Mild O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@@H]3F)nc2N1 ZINC000169354096 JD Annotated Anodyne O=C1COc2ccc(CN[C@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@H]3F)nc2N1 ZINC000169354097 JD Annotated Anodyne COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 ZINC000169354098 JD Annotated Anodyne COc1cnc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1 ZINC000169354099 JD Annotated Anodyne COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1 ZINC000169354100 JD Annotated Anodyne C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000169354548 JD Annotated Mild C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000169354549 JD Annotated Mild CCc1cc2c(nc1CC)CCN(CC/C(C)=N\OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1O)C2 ZINC000169354670 JD Annotated Mild CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1O)C2 ZINC000169354671 JD Annotated Mild CC(C)CO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000169354797 JD Annotated Mild CC(C)CO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000169354798 JD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCCC2)C3=N1 ZINC000169354907 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@H]1[C@@H]3C[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@H]12 ZINC000169355236 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1[C@@H]3C[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@H]12 ZINC000169355237 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000169355749 JD Annotated Anodyne COc1cc2c(cc1OC)[C@@H](O)[C@](O)(CO)[C@@H](C(=O)O)[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000169356158 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O ZINC000169356235 JD Annotated Anodyne CCCCCCC[C@@H]1CN[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000169356283 JD Annotated Reactive CCCCCCC[C@@H]1CN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000169356284 JD Annotated Reactive CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O ZINC000169356474 JD Annotated Anodyne CCCCCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000169357031 JD Annotated Reactive CCCCCCC[C@H]1CN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000169357032 JD Annotated Reactive CCOC(=O)N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000169357658 JD Annotated Reactive CCOC(=O)N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000169357659 JD Annotated Reactive CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC12C[C@H]3C[C@@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000169358320 JD Annotated Anodyne CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)NC12C[C@H]3C[C@@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000169358321 JD Annotated Anodyne COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@]1(CO)C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000169358665 JD Annotated Anodyne COC(=O)[C@@H](C)N[P@](=O)(OC[C@@]1(CO)C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000169358666 JD Annotated Anodyne O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000169358683 JD Annotated Mild O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000169358684 JD Annotated Mild O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@H](O)[C@@H](O)CO ZINC000169358685 JD Annotated Mild Cc1cccc(N[C@@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 ZINC000169360988 JD Annotated Anodyne Cc1cccc(N[C@@]23c4ccc(C)cc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 ZINC000169360989 JD Annotated Anodyne Cc1cccc(N[C@@]23c4ccc(C)cc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 ZINC000169360990 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N2[C@H](CO[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](O)[C@H]3O)[C@H]2C)cc1 ZINC000169361336 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N2[C@@H](C)[C@H]2CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1 ZINC000169361337 JD Annotated Anodyne CS(=O)(=O)O[C@@H]1[C@H](Cl)CCC[C@@H]1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1 ZINC000169361928 JD Annotated Reactive CS(=O)(=O)O[C@H]1[C@H](Cl)CCC[C@@H]1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1 ZINC000169361929 JD Annotated Reactive COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(C#N)c1)N(C)[C@@H]2c1cccc(C#N)c1 ZINC000169362900 JD Annotated Mild CN1C=CCC(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000169364291 JD Annotated Anodyne CN1C=CCC(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000169364292 JD Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Br)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169365484 JD Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3ccc(Br)cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169365485 JD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Br)cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169365486 JD Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccc(Br)cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169365487 JD Annotated Mild CC(=O)O[C@@H]1[C@@H](O[C@@H]2CCCCO2)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1 ZINC000169367067 JD Annotated Reactive CC(=O)O[C@@H]1[C@@H](O[C@H]2CCCCO2)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1 ZINC000169367069 JD Annotated Reactive CC(=O)O[C@@H]1[C@@H](O[C@@H]2CCCCO2)[C@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1 ZINC000169367070 JD Annotated Reactive CC(=O)O[C@@H]1[C@@H](O[C@H]2CCCCO2)[C@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1 ZINC000169367071 JD Annotated Reactive CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169367357 JD Annotated Anodyne C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C(=O)OCC)c(-c1ccccc1)[n+]2[O-] ZINC000169367487 JD Annotated Mild C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@](C)(O)/C=C2\C=C(C=O)[C@@](OCC)(C1)O2)OC3=O ZINC000169368899 JD Annotated Reactive C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@](C)(O)/C=C2\C=C(C=O)[C@](OCC)(C1)O2)OC3=O ZINC000169368900 JD Annotated Reactive C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 ZINC000169369118 JD Annotated Mild CN1C=CCC(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000169369578 JD Annotated Anodyne CN1C=CCC(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 ZINC000169369579 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(\C)CC[C@@H](OC(C)=O)[C@@]12C ZINC000169369822 JD Annotated Anodyne CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C\C(CCl)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169370752 JD Annotated Reactive CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C/C(CCl)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169370753 JD Annotated Reactive CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C/C(CCl)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169370755 JD Annotated Reactive CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H](OC(C)=O)CC/C(CO)=C/[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@H](O)[C@H]2[C@H]1C ZINC000169371253 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@@H](O)[C@@H]1O[C@@H]12 ZINC000169373510 JD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@@H](O)[C@@H]1O[C@@H]12 ZINC000169373511 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@@H](O)[C@@H]1O[C@@H]12 ZINC000169373512 JD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@@H](O)[C@@H]1O[C@@H]12 ZINC000169373513 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@]23[C@@H]4CN5CCC[C@@](CC[C@@]12C(=O)OC)(CC4=O)[C@@H]53 ZINC000169396725 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000169406088 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000169406104 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000169406117 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000169406130 JD Annotated Anodyne in-man endogenous C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000169545397 JD Annotated Mild in-man C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000169545407 JD Annotated Mild in-man C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000169545417 JD Annotated Mild in-man C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000169545428 JD Annotated Mild in-man C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)[C@@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169621270 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](O)C(COC(C)=O)=C1C(=O)C(Cl)=C(C)[C@@H]12 ZINC000169643878 JD Annotated Mild biogenic C[C@@]12[C@@H]3[C@H](O)C[C@@](C)(C(=O)[C@H]4COC(=O)C4)[C@@H]1CC(=O)O[C@@H]2C[C@H]1[C@](C)(O)C=CC(=O)[C@]31C ZINC000169648937 JD Annotated Mild CO[C@H]1C[C@]23OCO[C@@]24[C@@H](OC(C)=O)[C@@H]2[C@]5(C)C=N[C@H]4[C@]2([C@@H](OC)CC5)[C@]2(O)C[C@H]1[C@H](OC)[C@@H]23 ZINC000169649310 JD Annotated Anodyne N[C@@H](CCC1=CN2C=C([C@H]3CCC[C@@H](C(=O)O)N3)CC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O ZINC000169657561 JD Annotated Anodyne C[C@@H]1CC[C@@]23COC(=O)C2=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]3[C@@]1(C)CCc1ccoc1 ZINC000169659767 JD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@@H]1O[C@@]12C ZINC000169668691 JD Annotated Anodyne COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@]3(O)[C@H](C)C(=O)O[C@H](c4ccoc4)[C@H]3[C@H](OC(C)=O)[C@@]12O ZINC000169674914 JD Annotated Anodyne Cc1onc([C@@H]2CNC[C@@H](F)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685467 JD Annotated Anodyne Cc1onc([C@H]2CNC[C@@H](F)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685468 JD Annotated Anodyne Cc1onc([C@@H]2CNC[C@H](F)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685469 JD Annotated Anodyne Cc1onc([C@H]2CNC[C@H](F)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685470 JD Annotated Anodyne Cc1onc([C@@H]2CNC[C@@H](Cl)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685471 JD Annotated Reactive Cc1onc([C@H]2CNC[C@@H](Cl)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685472 JD Annotated Reactive Cc1onc([C@@H]2CNC[C@H](Cl)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685473 JD Annotated Reactive Cc1onc([C@H]2CNC[C@H](Cl)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 ZINC000169685474 JD Annotated Reactive CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@@H]1C(=O)[C@@H]3CCC[C@@H]3N(CC3CCC3)C1=O)=N2 ZINC000169686385 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@@H]1C(=O)[C@H]3CCC[C@@H]3N(CC3CCC3)C1=O)=N2 ZINC000169686386 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@H]1C(=O)[C@@H]3CCC[C@@H]3N(C3CCCC3)C1=O)=N2 ZINC000169686389 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@@H]1C(=O)[C@H]3CCC[C@@H]3N(C3CCCC3)C1=O)=N2 ZINC000169686390 JD Annotated Anodyne COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000169687229 JD Annotated Anodyne COc1ccc(OC)c([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000169687230 JD Annotated Anodyne COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000169687231 JD Annotated Anodyne COc1ccc(OC)c([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000169687232 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1C ZINC000169687278 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1C ZINC000169687324 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1C ZINC000169687325 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1C ZINC000169687326 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1C ZINC000169687327 JD Annotated Anodyne C=c1[nH]/c(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(O)c1C(=O)OCC ZINC000169687567 JD Annotated Anodyne C=c1[nH]/c(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(O)c1C(=O)OCC ZINC000169687568 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000169688107 JD Annotated Anodyne C=c1c(C(=O)OC)c(O)/c(=C\c2ccc(CNC(=O)C(=O)OCC)o2)n1-c1ccc(F)cc1 ZINC000169688829 JD Annotated Anodyne C=c1c(C(=O)OC)c(O)/c(=C/c2ccc(CNC(=O)C(=O)OCC)o2)n1-c1ccc(F)cc1 ZINC000169688830 JD Annotated Anodyne CC(C)n1c(=O)[nH]c2c(c1=O)[C@@H]([c-]1c(=O)[nH]c(=O)n(C(C)C)c1=O)c1cc(Cl)ccc1O2 ZINC000169691568 JD Annotated Anodyne CC(C)n1c(=O)[nH]c2c(c1=O)[C@H]([c-]1c(=O)[nH]c(=O)n(C(C)C)c1=O)c1cc(Cl)ccc1O2 ZINC000169691569 JD Annotated Anodyne CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000169693739 JD Annotated Anodyne CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000169693740 JD Annotated Anodyne CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000169693741 JD Annotated Anodyne O=C(N[C@@H](C(=O)N/N=C/[c-]1cc([N+](=O)[O-])ccc1=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1 ZINC000169693970 JD Annotated Reactive O=C(N[C@H](C(=O)N/N=C/[c-]1cc([N+](=O)[O-])ccc1=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1 ZINC000169693971 JD Annotated Reactive C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4c(F)cccc43)n2)CC1 ZINC000169694612 JD Annotated Anodyne C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4c(F)cccc43)n2)CC1 ZINC000169694613 JD Annotated Anodyne C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)n2)CCOCC1 ZINC000169694620 JD Annotated Anodyne C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)n2)CCOCC1 ZINC000169694621 JD Annotated Anodyne C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccc(F)cc43)n2)CC1 ZINC000169694628 JD Annotated Anodyne C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccc(F)cc43)n2)CC1 ZINC000169694629 JD Annotated Anodyne C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4cc(F)ccc43)n2)CC1 ZINC000169694632 JD Annotated Anodyne C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4cc(F)ccc43)n2)CC1 ZINC000169694633 JD Annotated Anodyne O=C(C[C@@H]1C[C@H](O)CO1)N[C@@H]1CC[C@@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 ZINC000169697044 JD Annotated Anodyne O=C(C[C@H]1C[C@H](O)CO1)N[C@@H]1CC[C@@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 ZINC000169697045 JD Annotated Anodyne Cc1ncc(C#Cc2c(C)ncnc2N2CCN(C)C(=O)C2)cc1NS(=O)(=O)c1ccccc1 ZINC000169697511 JD Annotated Mild CN(C)CCN(C)c1cc(C(=O)O)nc2c(-c3ccccc3O)nc(N3CCOCC3)nc12 ZINC000169698815 JD Annotated Anodyne CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC[C@@H]1N ZINC000169699364 JD Annotated Anodyne CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC[C@@H]1N ZINC000169699366 JD Annotated Anodyne Cn1ncc(NC(=O)c2nc(-c3cccc(C#N)n3)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1 ZINC000169699481 JD Annotated Mild Cn1ncc(NC(=O)c2nc(-c3cncc(C#N)c3)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1 ZINC000169699498 JD Annotated Mild Cc1c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)cnn1C ZINC000169699517 JD Annotated Anodyne Cc1c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@H](N)CC(F)(F)C3)c(N)s2)cnn1C ZINC000169699518 JD Annotated Anodyne Cc1nn(C)cc1-c1nc(C(=O)Nc2cnn(C)c2N2CC[C@@H](N)CC(F)(F)C2)c(N)s1 ZINC000169699520 JD Annotated Anodyne CCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N1CCOCC1 ZINC000169701792 JD Annotated Anodyne CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C[C@@H]1CCCO1 ZINC000169701862 JD Annotated Anodyne CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C[C@H]1CCCO1 ZINC000169701863 JD Annotated Anodyne CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C[C@@H]1CCOC1 ZINC000169701896 JD Annotated Anodyne CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C[C@H]1CCOC1 ZINC000169701897 JD Annotated Anodyne CNC(=O)c1c(NC(=O)c2nc(OCC(F)(F)F)ncc2Nc2cncnc2)cnn1C ZINC000169701947 JD Annotated Anodyne CNC(=O)c1c(NC(=O)c2nc(OCC(F)(F)F)cnc2Nc2cncnc2)cnn1C ZINC000169701948 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)N(C(=O)C(F)(F)F)C1)C2 ZINC000169701988 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(C(=O)C(F)(F)F)C1)C2 ZINC000169701989 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)N(CC3CC3)C1)C2 ZINC000169701992 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(CC3CC3)C1)C2 ZINC000169701993 JD Annotated Anodyne C[C@H](F)CN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)[C@@H]1c1cc(F)ccc1F ZINC000169701994 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)N(Cc3cncnc3)C1)C2 ZINC000169701997 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(Cc3cncnc3)C1)C2 ZINC000169701998 JD Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(Cc3cn[nH]c3)C1)C2 ZINC000169702002 JD Annotated Anodyne COc1cc(-c2cc(C(=O)N[C@@H]3CC[C@@H](NC(=O)CC(C)(C)O)CC3)c3c(N)ncnn23)ccn1 ZINC000169704044 JD Annotated Anodyne COc1cc(-c2cc(C(=O)N[C@@H]3CC[C@@H](NC(=O)C4(CN)CC4)CC3)c3c(N)ncnn23)ccn1 ZINC000169704045 JD Annotated Anodyne COc1cc(-c2cc(C(=O)N[C@@H]3CC[C@@H](NC(=O)C(C)(C)O)CC3)c3c(N)ncnn23)ccn1 ZINC000169704047 JD Annotated Anodyne CS(=O)(=O)NCCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 ZINC000169704150 JD Annotated Anodyne CS(=O)(=O)NCCNC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 ZINC000169704151 JD Annotated Anodyne NS(=O)(=O)CCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 ZINC000169704152 JD Annotated Anodyne NS(=O)(=O)CCNC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 ZINC000169704153 JD Annotated Anodyne O=C(NCCN1CCOCC1)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3CO)nc12 ZINC000169704158 JD Annotated Anodyne Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)N[C@@H]4CCCC[C@H]4O)c3n2)c1=O ZINC000169704296 JD Annotated Anodyne CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21 ZINC000169707792 JD Annotated Mild CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cncnc21 ZINC000169707797 JD Annotated Anodyne O=C(Cc1ccc(Cl)cn1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 ZINC000169707839 JD Annotated Anodyne O=C(Cn1ccc(C(F)(F)F)n1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 ZINC000169707840 JD Annotated Anodyne CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cn3)c2)c2cnc(N)nc21 ZINC000169707895 JD Annotated Mild CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ncc(Cl)cn3)c2)c2cnc(N)nc21 ZINC000169708072 JD Annotated Anodyne CN(C)c1ncc(-c2cc3c(O)c(C(=O)NCCC(=O)O)ncc3n(Cc3ccccc3)c2=O)cn1 ZINC000169711038 JD Annotated Anodyne N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC(N3CC(O)C3)C2)c1 ZINC000169711918 JD Annotated Mild CN1CCN(C(=O)/C=C/c2c(CCC(=O)N3CCN(C)CC3)c(O)c3cccc(O)c3c2O)CC1 ZINC000169716746 JD Annotated Anodyne C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O ZINC000169721856 JD Annotated Anodyne C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@H](C)C(=O)O ZINC000169721857 JD Annotated Anodyne COc1ccc(OC[C@@H](O)Cn2c(/N=N/Cc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000169724373 JD Annotated Clean COc1ccc(OC[C@H](O)Cn2c(/N=N/Cc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000169724374 JD Annotated Clean Cc1ccc(NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1Cl ZINC000169727375 JD Annotated Mild N#CN[N+](=O)c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1 ZINC000169730395 JD Annotated Anodyne CC[Si](CC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1 ZINC000169955748 JD Annotated Anodyne N=CNCCC[C@@H](NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O ZINC000169998488 JD Annotated Reactive N=CNCCC[C@H](NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O ZINC000169998491 JD Annotated Reactive CC1(C)O[C@H]2[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O[C@@H](NC(=O)N(CCCl)N=O)[C@@H]2O1 ZINC000017064519 JD Annotated Reactive in-man CC1(C)O[C@H]2[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O[C@@H](NC(=O)N(CCCl)N=O)[C@@H]2O1 ZINC000017064520 JD Annotated Reactive in-man COC1=CC(=CNNC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)C=C(OC)C1=O ZINC000017136149 JD Annotated Reactive N#C[C@H](C(=N/NC(=O)C(=O)NN)/C(O)=N/c1nc([N+](=O)[O-])cs1)c1ccc(Cl)cc1 ZINC000017195665 JD Annotated Reactive N#C[C@@H](C(=N/NC(=O)C(=O)NN)/C(O)=N/c1nc([N+](=O)[O-])cs1)c1ccc(Cl)cc1 ZINC000017195667 JD Annotated Reactive NNC(=S)N/N=C(/C(=O)Nc1cc(Cl)ccc1Cl)[C@@H]1C(=O)Nc2ccccc2[S@]1=O ZINC000017211620 JD Annotated Mild NNC(=S)N/N=C(/C(=O)Nc1cc(Cl)ccc1Cl)[C@H]1C(=O)Nc2ccccc2[S@]1=O ZINC000017211623 JD Annotated Mild COC(=O)OC[C@@H]1O[C@@H](N2C(O)=NC(=O)[C@H](Br)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214582 JD Annotated Reactive COC(=O)OC[C@H]1O[C@@H](N2C(=O)N=C(O)[C@H](Br)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214583 JD Annotated Reactive COC(=O)OC[C@@H]1O[C@H](N2C(=O)N=C(O)[C@H](Br)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214586 JD Annotated Reactive COC(=O)OC[C@H]1O[C@H](N2C(=O)N=C(O)[C@H](Br)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214588 JD Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1C(=O)C(=O)c2cc(Br)ccc21 ZINC000017216470 JD Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](N2C(=O)C(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017216473 JD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](N2C(=O)C(=O)c3cc(Br)ccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000017216476 JD Annotated Anodyne CC(=O)O[C@H]1CO[C@H](N2C(=O)C(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017216479 JD Annotated Anodyne Cc1ccc(SC[C@@H](CSCCO)OCn2cnc3c2N=C(N)NC32OCCO2)cc1 ZINC000017254918 JD Annotated Anodyne Cc1ccc(SC[C@H](CSCCO)OCn2cnc3c2N=C(N)NC32OCCO2)cc1 ZINC000017254922 JD Annotated Anodyne COc1cc2c(cc1OC)[C@@H](O)[C@@](O)(CO)[C@@H](C(=O)O)[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000017312064 JD Annotated Anodyne COc1cc2c(cc1OC)[C@H](O)[C@@](O)(CO)[C@@H](C(=O)O)[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000017312066 JD Annotated Anodyne COc1cc2c(cc1OC)[C@@H](O)[C@](O)(CO)[C@@H](C(=O)O)[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000017312068 JD Annotated Anodyne CC1=NN(c2ccccc2)/C(=N\NC(=N)N)[C@@H]1C[C@@H]1C(C)=NN(c2ccccc2)/C1=N/NC(=N)N ZINC000017352006 JD Annotated Mild C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br ZINC000017376973 JD Annotated Reactive C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br ZINC000017376976 JD Annotated Reactive C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O ZINC000017376979 JD Annotated Reactive C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O ZINC000017376981 JD Annotated Reactive O=S(=O)(O)c1cc(S(=O)(=O)c2cccc(/N=N/c3cccc(B(O)O)c3)c2)cs1 ZINC000170057358 JD Annotated Reactive C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br ZINC000017527497 JD Annotated Reactive C[C@@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br ZINC000017527499 JD Annotated Reactive C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O ZINC000017527501 JD Annotated Reactive C[C@@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O ZINC000017527503 JD Annotated Reactive CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=N/C(=O)c4cccnc4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12 ZINC000017730128 JD Annotated Clean C[N+](C)(C)CC(=O)N/N=C(\C(=O)Nc1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccccc2)N=C1N ZINC000018180367 JD Annotated Reactive Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)N5CCN(c6ccccn6)CC5)(O4)[C@@H]3C2=O)cc1 ZINC000018202671 JD Annotated Anodyne O=C(N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000018209745 JD Annotated Reactive CCOC(=O)N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12 ZINC000018213185 JD Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000018246769 JD Annotated Mild Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1 ZINC000018540178 JD Annotated Anodyne O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCNN3CCOCC3)c(F)cc1-2 ZINC000019172436 JD Annotated Anodyne CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(Br)cc2)C1(F)F ZINC000019319335 JD Annotated Anodyne CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccccc2Br)C1(F)F ZINC000019319341 JD Annotated Anodyne CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2ccc(Br)cc2)C1(F)F ZINC000019319715 JD Annotated Anodyne CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2ccccc2Br)C1(F)F ZINC000019321422 JD Annotated Anodyne CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32 ZINC000019864844 JD Annotated Anodyne in-vitro biogenic CC(C)(C)C(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000195031486 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000195031507 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000195036050 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000195036070 JD Annotated Anodyne CN1C=CCC(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000195049061 JD Annotated Anodyne CC(=O)Nc1ccc(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)c(Cl)c1 ZINC000195053235 JD Annotated Anodyne CC(C)CN(NC(=O)CN(Cc1ccccc1)/N=C/c1cccc(B(O)O)c1)c1cnccn1 ZINC000195069993 JD Annotated Reactive CC(=O)Nc1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)c(Cl)c1 ZINC000195131848 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3/C[C@](C)(C(=O)[C@H](O)[C@@H]([C@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000195192538 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3/C[C@](C)(C(=O)[C@H](O)[C@@H]([C@@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000195192550 JD Annotated Anodyne CN1C=CCC(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000195236799 JD Annotated Anodyne CN1C=CCC(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000195236813 JD Annotated Anodyne CN1C=CCC(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000195241475 JD Annotated Anodyne CN1C=CCC(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 ZINC000195241485 JD Annotated Anodyne COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000195296161 JD Annotated Anodyne COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000195321941 JD Annotated Mild COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000195321948 JD Annotated Mild COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000195321959 JD Annotated Mild O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000195329744 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000195329750 JD Annotated Anodyne O=C(N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195348523 JD Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195348529 JD Annotated Reactive O=C(N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195348538 JD Annotated Reactive O=C(N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195348547 JD Annotated Reactive Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195368209 JD Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195368216 JD Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195368223 JD Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195368233 JD Annotated Anodyne CC(C)CN(CC(=O)NN(Cc1ccccc1)c1cnccn1)/N=C/c1cccc(B(O)O)c1 ZINC000195376987 JD Annotated Reactive Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380004 JD Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380008 JD Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380016 JD Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000195380022 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@H]12 ZINC000195380028 JD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@H]12 ZINC000195380039 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@H]12 ZINC000195380049 JD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@H]12 ZINC000195380057 JD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000195397002 JD Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@@H]2COC1=O ZINC000195403011 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O ZINC000195406046 JD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000195422516 JD Annotated Mild O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000195442196 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000195442201 JD Annotated Anodyne C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195445555 JD Annotated Mild C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195445557 JD Annotated Mild C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195445563 JD Annotated Mild C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195445570 JD Annotated Mild CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195451398 JD Annotated Mild CC(C)CO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000195451405 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N/OCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195452807 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N\OCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195452812 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N/OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195452819 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195452822 JD Annotated Mild O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000195453262 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000195453271 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C=C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000195454715 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C=C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000195454718 JD Annotated Anodyne COc1cccc([C@@H](CC(=O)N[C@@H](Cc2ccccc2C)B(O)O)NC(=O)c2cccnc2)c1 ZINC000195462354 JD Annotated Reactive COc1cccc([C@H](CC(=O)N[C@@H](Cc2ccccc2C)B(O)O)NC(=O)c2cccnc2)c1 ZINC000195462358 JD Annotated Reactive COc1cccc([C@@H](CC(=O)N[C@@H](Cc2ccccc2F)B(O)O)NC(=O)c2cccnc2)c1 ZINC000195462369 JD Annotated Reactive COc1cccc([C@H](CC(=O)N[C@@H](Cc2ccccc2F)B(O)O)NC(=O)c2cccnc2)c1 ZINC000195462373 JD Annotated Reactive COc1cccc([C@@H](CC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)NC(=O)c2cccnc2)c1 ZINC000195462687 JD Annotated Reactive COc1cccc([C@H](CC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)NC(=O)c2cccnc2)c1 ZINC000195462694 JD Annotated Reactive CCOC(=O)N1CCN([N+]([O-])=NOc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000195472875 JD Annotated Clean CN(C)/[N+]([O-])=N/Oc1cc(ON=[N+]([O-])N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000195473077 JD Annotated Clean CCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195495894 JD Annotated Reactive CCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195495896 JD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000195499238 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000195499241 JD Annotated Anodyne CCOC(=O)N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000195501234 JD Annotated Reactive CCOC(=O)N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000195501237 JD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195502433 JD Annotated Clean CCOC(=O)C1=C(C)N(CC(C)C)[C@@]2(O)[C@@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000195502598 JD Annotated Anodyne CCOC(=O)C1=C(C)N(CC(C)C)[C@]2(O)[C@@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000195502602 JD Annotated Anodyne COc1cc(C(=O)O[C@@H]2C[C@@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O ZINC000195512894 JD Annotated Anodyne COc1cc(C(=O)O[C@H]2C[C@@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O ZINC000195512897 JD Annotated Anodyne COc1cc(C(=O)O[C@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O ZINC000195512903 JD Annotated Anodyne CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]3(C)O[C@]12[C@@H](O)[C@@H]3O ZINC000195515962 JD Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]3(C)O[C@]12[C@@H](O)[C@@H]3O ZINC000195515963 JD Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]3(C)O[C@]12[C@@H](O)[C@@H]3O ZINC000195515964 JD Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]3(C)O[C@]12[C@@H](O)[C@@H]3O ZINC000195515965 JD Annotated Reactive CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)/C=C\[C@H](O)C[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000195517255 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)/C=C/[C@H](O)C[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000195517256 JD Annotated Anodyne CC[C@]12[C@H]3CCN4CC[C@@]5(c6ccc(OC)cc6N(C)[C@H]5[C@](C(=O)OC)(O3)[C@@H]1OC(C)=O)[C@@H]42 ZINC000197346055 JD Annotated Anodyne COC(=O)[C@@H]1C[C@@]23CC[C@@]14N(C(=O)OC)c1ccccc1[C@@]4(C(=O)OC)CCN2CC[C@H]3O ZINC000197431100 JD Annotated Anodyne COC(=O)[C@@H]1C[C@@]23CC[C@@]14N(C(=O)OC)c1ccccc1[C@@]4(C(=O)OC)CCN2CC[C@@H]3O ZINC000197431117 JD Annotated Anodyne CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 ZINC000197773227 JD Annotated Anodyne Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCN4CCNCC4)nn3c2C)cc1 ZINC000198139450 JD Annotated Anodyne C[C@@H]1CC[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@]2(C)[C@@]1(O)CCC1=CCOC1=O ZINC000198533102 JD Annotated Anodyne Cn1c(OC2CCN(c3ccc(CN4CCNCC4)cc3)CC2)nc(-c2ccncn2)cc1=O ZINC000198759753 JD Annotated Clean COCCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1 ZINC000198998307 JD Annotated Anodyne OCCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1 ZINC000199001544 JD Annotated Anodyne CCc1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cnn1[C@@H]1CCC(=O)NN1 ZINC000199070211 JD Annotated Anodyne CCc1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cnn1[C@H]1CCC(=O)NN1 ZINC000199070235 JD Annotated Anodyne COCCCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCCCCC2)=C1C ZINC000199201002 JD Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCCCCC2)=C1C ZINC000199201020 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199202956 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199202998 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199203124 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199203169 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199203376 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199203396 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199209315 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199209346 JD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199209467 JD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199226306 JD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199226348 JD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199226657 JD Annotated Anodyne C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1 ZINC000199233514 JD Annotated Anodyne C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1 ZINC000199233533 JD Annotated Anodyne C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1Cc1cccs1 ZINC000199233620 JD Annotated Anodyne C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1Cc1cccs1 ZINC000199233638 JD Annotated Anodyne Cc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000199233709 JD Annotated Anodyne Cc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000199233726 JD Annotated Anodyne C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1 ZINC000199233753 JD Annotated Anodyne C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1 ZINC000199233776 JD Annotated Anodyne C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1C1CCCCCC1 ZINC000199233809 JD Annotated Anodyne C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1C1CCCCCC1 ZINC000199233823 JD Annotated Anodyne CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1C1CCN(Cc2ccccc2)CC1 ZINC000199236499 JD Annotated Anodyne CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1C1CCN(Cc2ccccc2)CC1 ZINC000199236516 JD Annotated Anodyne C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1F ZINC000199236842 JD Annotated Anodyne C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1F ZINC000199236860 JD Annotated Anodyne C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccc(O)cc1 ZINC000199236922 JD Annotated Anodyne C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccc(O)cc1 ZINC000199236936 JD Annotated Anodyne C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000199319683 JD Annotated Mild CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)C2=C[C@H](O)C[C@H](C[C@@H](O)[C@H](O)C(=O)O1)O2)CO ZINC000199334724 JD Annotated Anodyne COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N3CCOCC3)=C2C)cc1 ZINC000199362707 JD Annotated Anodyne COc1ccc(CN2C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N3CCOCC3)=C2C)cc1 ZINC000199362733 JD Annotated Anodyne CO[C@H]1/C=C/C=C/C[C@@H](O)Cc2nc(co2)C(=O)N[C@@H]2CS/C(=C\C[C@@H](C)OC2=O)C(=O)NC1 ZINC000199898114 JD Annotated Anodyne CO[C@@H]1/C=C/C=C/CNC(=O)/C2=C/C[C@@H](C)OC(=O)[C@@H](CS2)NC(=O)c2coc(n2)C[C@H](O)C1 ZINC000199898159 JD Annotated Anodyne CC1(C)[C@@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2[S@@]1=O ZINC000002129507 JD Annotated Anodyne C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)CCN(C(=O)OCC)C3 ZINC000002181018 JD Annotated Mild COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C ZINC000002399775 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000002399776 JD Annotated Anodyne COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1C ZINC000002414431 JD Annotated Anodyne CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncc(-c2ccccc2)cn1 ZINC000002461281 JD Annotated Anodyne COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC[C@H](O)CO)cc1 ZINC000002480925 JD Annotated Bother COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC[C@@H](O)CO)cc1 ZINC000002480926 JD Annotated Bother CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000002492757 JD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000002492758 JD Annotated Anodyne Cc1sc2ncn(CC(=O)NC3CCCCC3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000002494392 JD Annotated Anodyne Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1 ZINC000002498327 JD Annotated Anodyne O=C(CCCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1 ZINC000002498520 JD Annotated Anodyne O=C(Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21)NC[C@H]1CCCO1 ZINC000002498525 JD Annotated Anodyne O=C(Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21)NC[C@@H]1CCCO1 ZINC000002498527 JD Annotated Anodyne NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCn2c(=O)[nH]c3cc(Cl)ccc3c2=O)CC1 ZINC000002498536 JD Annotated Anodyne C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 ZINC000020059729 JD Annotated Mild C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 ZINC000020059732 JD Annotated Mild C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 ZINC000020059734 JD Annotated Mild C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 ZINC000020059736 JD Annotated Mild CCN1CCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1 ZINC000020105631 JD Annotated Anodyne CCN1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCCCC4)c3c2=O)CC1 ZINC000020108738 JD Annotated Anodyne O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCOCC3)c21 ZINC000020114095 JD Annotated Anodyne aggregator O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020116629 JD Annotated Anodyne Cc1sc2ncn(CC(=O)N3CCN(C)CC3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000020116865 JD Annotated Anodyne Cc1sc2ncn(CC(=O)N3CCN(C)CC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000020116870 JD Annotated Anodyne O=C(C[C@H]1SC(NC2(c3c(O)[nH]c(=O)[nH]c3=O)CCCC2)=NC1=O)Nc1ccc(F)cc1 ZINC000020135009 JD Annotated Anodyne O=C(C[C@@H]1SC(NC2(c3c(O)[nH]c(=O)[nH]c3=O)CCCC2)=NC1=O)Nc1ccc(F)cc1 ZINC000020135013 JD Annotated Anodyne Cc1ccc(NC(=O)C[C@H]2SC(N[C@@H](c3ccccc3F)c3c(O)[nH]c(=O)[nH]c3=O)=NC2=O)cc1 ZINC000020135361 JD Annotated Anodyne Cc1ccc(NC(=O)C[C@H]2SC(N[C@H](c3ccccc3F)c3c(O)[nH]c(=O)[nH]c3=O)=NC2=O)cc1 ZINC000020135368 JD Annotated Anodyne CN1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1 ZINC000020240306 JD Annotated Anodyne CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1 ZINC000020327757 JD Annotated Anodyne aggregator CCOC(=O)N1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)CC1 ZINC000020414640 JD Annotated Anodyne CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3nc4nc(C)cc(C)n4n3)c21 ZINC000020418899 JD Annotated Anodyne O=C1N=c2ccc(S(=O)(=O)NCc3cccs3)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000200773928 JD Annotated Bother COc1cccc(CNS(=O)(=O)c2ccc3c(c2)=C(NNc2ccccc2Cl)C(=O)N=3)c1 ZINC000200774174 JD Annotated Anodyne COc1ccc(CNS(=O)(=O)c2ccc3c(c2)=C(NNc2ccccc2Cl)C(=O)N=3)cc1 ZINC000200777429 JD Annotated Anodyne CCCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)CC1 ZINC000201439183 JD Annotated Anodyne CC1=C2NC(N)=[N+](CC3CC3)[C@@H](Cc3ccccc3)[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000201482155 JD Annotated Anodyne CC1=C2NC(N)=[N+](CC3CC3)[C@H](Cc3ccccc3)[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000201482196 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H](OC(=O)/C=C\C)[C@](C)(O)C[C@H]3C[C@H](C)[C@](O)(O3)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 ZINC000202111274 JD Annotated Mild C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000202776780 JD Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5nccn5C)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000202888850 JD Annotated Anodyne Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C(F)(F)F)CN31 ZINC000202892203 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5cncs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000202893607 JD Annotated Anodyne COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N/C(=N/Cc2ccccc2)NC#N)[C@H]1O ZINC000203117101 JD Annotated Mild CO[C@@]12C[C@H]3[C@H](CC1=CC(=O)O2)[C@@H](O)C[C@@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]31C ZINC000203404937 JD Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NCCCN2CCCC2=O)[C@]2(C(=O)OC)CCCCC=C12 ZINC000203464278 JD Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)[C@]2(C(=O)OC)CCCCC=C12 ZINC000203464315 JD Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)N(CCCOC)C3=CCCCC[C@]32C(=O)OC)CC1 ZINC000203464325 JD Annotated Anodyne Cc1cccc(C)c1-n1nnnc1[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1 ZINC000203465450 JD Annotated Anodyne Cc1cccc(C)c1-n1nnnc1[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1 ZINC000203465455 JD Annotated Anodyne CC(C)n1nnnc1[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000203465462 JD Annotated Anodyne CC(C)n1nnnc1[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000203465468 JD Annotated Anodyne COc1ccc(OC)c(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)c2nnnn2C2CCCC2)c1 ZINC000203465477 JD Annotated Anodyne COc1ccc(OC)c(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)c2nnnn2C2CCCC2)c1 ZINC000203465483 JD Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)c2nnnn2C2CCCCC2)cc1 ZINC000203465493 JD Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)c2nnnn2C2CCCCC2)cc1 ZINC000203465498 JD Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCCCN1CCCC1=O ZINC000203466700 JD Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000203466714 JD Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)N(CCCOC)C3=CCCC[C@@]32C(=O)OCC)CC1 ZINC000203466720 JD Annotated Anodyne CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCCCOC)C(=O)N2CCCC=C21 ZINC000203469093 JD Annotated Anodyne CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)N2CCOCC2)C(=O)N2CCCC=C21 ZINC000203469118 JD Annotated Anodyne COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)CC(F)(F)F)cc3C(=O)N2C)O1 ZINC000203473773 JD Annotated Anodyne N#CCCCc1cn(-c2ccc(-c3noc4c3C(=O)N(CC(=O)N3CCOCC3)CC4)cc2)nn1 ZINC000203474326 JD Annotated Anodyne N#CCCCc1cn(-c2cccc(-c3noc4c3C(=O)N(CC(=O)N3CCOCC3)CC4)c2)nn1 ZINC000203474380 JD Annotated Mild CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CCC#N)c3)cc12 ZINC000203789845 JD Annotated Mild CC[C@H](O)C(=O)N1CC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4cnn(C)c4)cc23)[C@H](CC)C1 ZINC000203801936 JD Annotated Anodyne C[C@@H]1[C@H]2CN(C(=O)CO)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C(N)=O)cc3)cc12 ZINC000203805015 JD Annotated Anodyne C[C@@H]1CN2c3c(cc4c(-c5cnccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000204466308 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3[C@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C\COC(C)=O)COC(C)=O)[C@@H]12 ZINC000204895047 JD Annotated Mild O=C([C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1)N1CCN(C2CCCCC2)CC1 ZINC000020511183 JD Annotated Anodyne O=C([C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1)N1CCN(C2CCCCC2)CC1 ZINC000020511185 JD Annotated Anodyne CC[C@@H](CN1CCOCC1)NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000020557078 JD Annotated Anodyne CC[C@H](CN1CCOCC1)NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000020557080 JD Annotated Anodyne CCN1CCN(CCNC(=O)[C@@H](C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)CC1 ZINC000020563270 JD Annotated Anodyne CCN1CCN(CCNC(=O)[C@H](C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)CC1 ZINC000020563272 JD Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(C2CCCCC2)CC1 ZINC000020581764 JD Annotated Anodyne CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)cc1 ZINC000020677370 JD Annotated Anodyne C[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000020688704 JD Annotated Anodyne CN1CCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1 ZINC000020724354 JD Annotated Anodyne COC(=O)[C@@H]1C2=CC(=O)O[C@]2(OC)C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000205184184 JD Annotated Anodyne Cc1noc(C)c1CN1CCN2C=C(C(=O)Nc3cccc(NS(C)(=O)=O)c3)OC2=NC1=O ZINC000205209464 JD Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)NCC4CCOCC4)=COC3=NC2=O)cc1 ZINC000205214064 JD Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)NCCC(F)(F)F)=COC3=NC2=O)cc1 ZINC000205233250 JD Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCN3C=C(C(=O)NCCC(F)(F)F)OC3=NC2=O)cc1 ZINC000205233591 JD Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1 ZINC000205481872 JD Annotated Mild N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(C5=CCN(CCO)CC5)cn4)CCO3)n2)c1 ZINC000205694261 JD Annotated Mild O=C(O[C@H]1[C@H](Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)OC[C@H](O)[C@@H]1O)c1ccccc1 ZINC000205748586 JD Annotated Anodyne CN1C(=O)[C@]2(O)c3c([nH]c4ccc(Cl)cc34)[C@]3(O)C(=O)c4cc(Cl)ccc4N3[C@]2(O)C1=O ZINC000205755359 JD Annotated Anodyne CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NCCN1CCCC1 ZINC000205800307 JD Annotated Mild COCC1(CNC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)CC1 ZINC000205802188 JD Annotated Mild CN1CCC[C@H]1CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 ZINC000205802243 JD Annotated Mild CN1CCC[C@@H]1CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 ZINC000205802264 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)N[C@@H]1CN2CCC1CC2 ZINC000205802299 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)N[C@H]1CN2CCC1CC2 ZINC000205802317 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NCC1CCOCC1 ZINC000205802338 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NC[C@@H]1CCOC1 ZINC000205803764 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NC[C@H]1CCOC1 ZINC000205803782 JD Annotated Mild COC(=O)CN(C[C@@](C)(NC1CC1)c1nnnn1-c1ccc2ccccc2c1)S(C)(=O)=O ZINC000205857828 JD Annotated Anodyne COC(=O)CN(C[C@](C)(NC1CC1)c1nnnn1-c1ccc2ccccc2c1)S(C)(=O)=O ZINC000205857847 JD Annotated Anodyne C[C@H](NC(=O)c1cc2c([nH]c3ccc(O)cc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O ZINC000205941563 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000206064322 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1cccc(C)c1 ZINC000206064805 JD Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(Br)cc3)[C@H](CO)N12 ZINC000206065131 JD Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(Br)cc3)[C@@H](CO)N12 ZINC000206065158 JD Annotated Anodyne C=C[C@@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@]12C ZINC000206194569 JD Annotated Mild COc1cc([C@H]2Oc3ccc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000206202612 JD Annotated Anodyne C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@@H]12 ZINC000206360850 JD Annotated Mild CN(CC(=O)N(C)[C@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@H]1N)Cc1nc2ccccc2o1 ZINC000206612416 JD Annotated Anodyne CN(CC(=O)N(C)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@H]1N)Cc1nc2ccccc2o1 ZINC000206612463 JD Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000206692677 JD Annotated Anodyne COc1cc([C@@H]2Oc3ccc(CCCO)cc3[C@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000206778550 JD Annotated Anodyne CC(=O)N1[C@H]2N(C(=O)C13CC3)c1ccccc1[C@]21C[C@@H](n2cnc3ccccc3c2=O)C(=O)O1 ZINC000207013383 JD Annotated Anodyne CN1C(=O)[C@H]2C[C@@]3(O)c4ccccc4N4C(=O)C5(CC5)N(C[C@@H]1c1nc5ccccc5c(=O)n12)[C@@H]43 ZINC000207013449 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccccc2OC)C(=O)c2ccc(-n3cccn3)nc2)[C@H]1N ZINC000207165918 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccccc2OC)C(=O)c2ccc(-n3cccn3)nc2)[C@@H]1N ZINC000207165962 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@H](N(Cc2ccccc2OC)C(=O)c2ccc(-n3cccn3)nc2)[C@H]1N ZINC000207166006 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@H](N(Cc2ccccc2OC)C(=O)c2ccc(-n3cccn3)nc2)[C@@H]1N ZINC000207166049 JD Annotated Anodyne C=C1C2=CC(=O)OC(C)(C)C2=C[C@@H]2O[C@@]3(O)[C@@H](C)O[C@H]4OC(=O)[C@@]5(C)C[C@H]1[C@]2(C)[C@]3(C(=O)OC)[C@@H]45 ZINC000207169560 JD Annotated Mild C[N+](C)(C)CCO[C@H](OC[C@H](O)COC(=O)c1c[nH]c2cc(Br)ccc12)C(=O)O ZINC000207222428 JD Annotated Bother COc1ccc([C@H](CNC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)N2CCOCC2)cc1OC ZINC000207495192 JD Annotated Anodyne COc1ccc([C@H](CNC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)N2CCOCC2)cc1OC ZINC000207495238 JD Annotated Anodyne Cc1ccc(C)c(-n2c(C[C@@H]3CC(=O)NC(=O)N3)nnc2SCC(=O)NC[C@@H]2CCCO2)c1 ZINC000207766882 JD Annotated Anodyne Cc1ccc(C)c(-n2c(C[C@@H]3CC(=O)NC(=O)N3)nnc2SCC(=O)NC[C@H]2CCCO2)c1 ZINC000207766920 JD Annotated Anodyne Cc1ccc(C)c(-n2c(C[C@H]3CC(=O)NC(=O)N3)nnc2SCC(=O)NC[C@@H]2CCCO2)c1 ZINC000207766962 JD Annotated Anodyne Cc1ccc(C)c(-n2c(C[C@H]3CC(=O)NC(=O)N3)nnc2SCC(=O)NC[C@H]2CCCO2)c1 ZINC000207767002 JD Annotated Anodyne COC(=O)[C@H](CO)Oc1c(OC)cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)cc1OC ZINC000207767971 JD Annotated Anodyne COC(=O)[C@H](CO)Oc1ccc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)cc1OC ZINC000207768077 JD Annotated Anodyne CN(C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000208048550 JD Annotated Anodyne C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)=NC(=O)N=2 ZINC000208078400 JD Annotated Anodyne C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)=NC(=O)N=2 ZINC000208078446 JD Annotated Anodyne CCOC(=O)CN[C@@H](C(=O)N1CC[C@@H]1C(=O)N(C)c1ccc(/C(N)=N\O)cc1)C1CCCCC1 ZINC000208950899 JD Annotated Mild Cc1ccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(CC(C)C)[C@H]3N)nnc2N2CCCC2)cc1 ZINC000209547816 JD Annotated Anodyne Cc1ccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(CC(C)C)[C@H]3N)nnc2N2CCCC2)cc1 ZINC000209547853 JD Annotated Anodyne Cc1ccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(CC(C)C)[C@@H]3N)nnc2N2CCCC2)cc1 ZINC000209547886 JD Annotated Anodyne Cc1ccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(CC(C)C)[C@@H]3N)nnc2N2CCCC2)cc1 ZINC000209547919 JD Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CO)C(=O)O ZINC000210437061 JD Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCc1nn[nH]n1 ZINC000210447350 JD Annotated Anodyne CC(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@@H]1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000211563337 JD Annotated Anodyne COc1c(Cl)cc2c(c1OC)N(C)[C@@H]1N3C(=O)[C@@]4(C)SS[C@]3(C[C@]21O)C(=O)N4C ZINC000212616520 JD Annotated Reactive C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C ZINC000214468045 JD Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O ZINC000021992904 JD Annotated Mild in-vitro biogenic COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@@H]4C=NN(c5ccccc5)[C@@H]4C3)c12 ZINC000215503886 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@@H]4[C@H](C=NN4c4ccccc4)C3)c12 ZINC000215503930 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@@H]4C=NN(c5ccccc5)[C@H]4C3)c12 ZINC000215503981 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@H]4C=NN(c5ccccc5)[C@H]4C3)c12 ZINC000215504028 JD Annotated Anodyne Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(CN4CCOCC4)n2CCO3)no1 ZINC000215739549 JD Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@@](C)(O)c3noc(C)n3)cc1-2 ZINC000215742978 JD Annotated Mild CN1CCC(NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)CC1 ZINC000215744234 JD Annotated Mild COC(C)(C)CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 ZINC000215744302 JD Annotated Mild CN1CCC[C@@H](NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 ZINC000215744635 JD Annotated Mild CN1CCC[C@H](NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 ZINC000215744683 JD Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@@](C)(O)c3cc(C)on3)cc1-2 ZINC000215745009 JD Annotated Mild Cc1cc(-c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#C[C@@](C)(O)c4noc(C)n4)cc2-3)n[nH]1 ZINC000215761094 JD Annotated Mild Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2CN2CCCC2)no1 ZINC000215762202 JD Annotated Mild Cc1nn(C)cc1[C@H](O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 ZINC000215766921 JD Annotated Mild Cc1nn(C)cc1[C@@H](O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 ZINC000215766963 JD Annotated Mild COC[C@@](C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1 ZINC000215767953 JD Annotated Mild COC[C@](C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1 ZINC000215768003 JD Annotated Mild C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(-c3n[nH]c(C4CC4)n3)n1CCO2)c1ncccn1 ZINC000215769836 JD Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)(F)F)c2C(F)(F)CO3)C1=O ZINC000215778243 JD Annotated Mild CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@@H]1CN ZINC000217118547 JD Annotated Mild CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@H]1CN ZINC000217118563 JD Annotated Mild C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1 ZINC000219005928 JD Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCN(C)C(=O)C2)CN1 ZINC000219010305 JD Annotated Anodyne C[C@@H]1CN(CC(=O)N2C[C@@](C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1 ZINC000219011312 JD Annotated Mild C[C@@H]1CN(CC(=O)N2C[C@](C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1 ZINC000219022077 JD Annotated Mild COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)NC(C)C)cc21 ZINC000219032736 JD Annotated Anodyne C/C(=N\N=C(/N)N/N=C(\C)c1ccc(N2CCNCC2)cc1)c1ccc(N2CCNCC2)cc1 ZINC000219138383 JD Annotated Mild CNC(=O)Cc1ccc2[nH]c(=O)c3cc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)ccc3c2c1 ZINC000219293139 JD Annotated Mild CNC(=O)Cc1ccc2[nH]c(=O)c3cc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)ccc3c2c1 ZINC000219293170 JD Annotated Mild CN(C)CCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1=O ZINC000219295046 JD Annotated Mild N#C[C@H](Cc1ccc(N2C[C@@H]3CCN([C@@H]4CCOC4)[C@@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219314567 JD Annotated Mild N#C[C@H](Cc1ccc(N2[C@H]3CC[C@H]2CN([C@@H]2CCOC2)C3)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219315293 JD Annotated Mild N#C[C@H](Cc1ccc(N2CCN(C[C@@H]3CCCO3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219319124 JD Annotated Mild N#C[C@H](Cc1ccc(N2CCN(C[C@H]3CCCO3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219319146 JD Annotated Mild N#C[C@H](Cc1ccc(N2CC[C@@H]3CN([C@@H]4CCOC4)C[C@@H]32)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219322278 JD Annotated Mild CN(C)CCn1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1=O ZINC000219323579 JD Annotated Mild N#C[C@H](Cc1ccc(N2CCC(N3CCOCC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219323697 JD Annotated Mild CS(=O)(=O)c1ccc2[nH]c(=O)c3cc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)ccc3c2c1 ZINC000219323975 JD Annotated Mild CS(=O)(=O)c1ccc2[nH]c(=O)c3cc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)ccc3c2c1 ZINC000219324006 JD Annotated Mild N#C[C@H](Cc1ccc(N2CCN(C3CCOCC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219324230 JD Annotated Mild N#C[C@H](Cc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219324433 JD Annotated Mild C[S@@](=O)c1cc(=O)n(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1F ZINC000219324624 JD Annotated Mild C[S@](=O)c1cc(=O)n(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1F ZINC000219324654 JD Annotated Mild COC[C@@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1[C@H](O)c1ccnn1C ZINC000219409056 JD Annotated Mild Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OC[C@H](N(C)C)c2sc(C(N)=O)nc2-3)no1 ZINC000219418959 JD Annotated Mild Cn1nccc1[C@@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@@](C)(O)c3ncccn3)cc1-2 ZINC000219420792 JD Annotated Mild Cn1nccc1[C@@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@](C)(O)c3ncccn3)cc1-2 ZINC000219420873 JD Annotated Mild Cn1nccc1[C@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@@](C)(O)c3ncccn3)cc1-2 ZINC000219420960 JD Annotated Mild Cn1nccc1[C@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@](C)(O)c3ncccn3)cc1-2 ZINC000219421036 JD Annotated Mild C[C@](O)(C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1)CO ZINC000219423286 JD Annotated Mild C[C@@](O)(C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1)CO ZINC000219423360 JD Annotated Mild CNC(=O)c1c(C(N)=O)nn2c1[C@@H](F)COc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2 ZINC000219429434 JD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)N[C@@H]4CCOC4)n2CCO3)no1 ZINC000219433077 JD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)N[C@H]4CCOC4)n2CCO3)no1 ZINC000219433147 JD Annotated Mild Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OC[C@@H](N(C)C)c2sc(C(N)=O)nc2-3)no1 ZINC000219433735 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NC1CCOCC1 ZINC000219434832 JD Annotated Anodyne Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c([C@H](O)c4ccnn4C)n2C2CC3C2)no1 ZINC000219441973 JD Annotated Mild Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c([C@H](O)c4ccnn4C)n2C2CC3C2)no1 ZINC000219442031 JD Annotated Mild Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c([C@@H](O)c4ccnn4C)n2C2CC3C2)no1 ZINC000219442121 JD Annotated Mild Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c([C@@H](O)c4ccnn4C)n2C2CC3C2)no1 ZINC000219442204 JD Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C4CN(C(=O)C5CC5)C4)n2C2CC3C2)C1=O ZINC000219449634 JD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CN2CCOCC2)O3)no1 ZINC000219450778 JD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CN2CCOCC2)O3)no1 ZINC000219453795 JD Annotated Mild COC[C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1[C@H](O)c1ccnn1C ZINC000219457337 JD Annotated Mild CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2Cc2ccnn2C)C1=O ZINC000219460587 JD Annotated Mild CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2Cc2ccnn2C)C1=O ZINC000219460662 JD Annotated Mild CN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C4CN(C(=O)C5CC5)C4)n2C2CC3C2)C1=O ZINC000219463019 JD Annotated Mild CNC(=O)c1c(C(N)=O)nn2c1[C@H](F)COc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2 ZINC000219464423 JD Annotated Mild CC(C)[C@@]1(O)COc2cc(F)c(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21 ZINC000219464826 JD Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)(F)F)c2[C@H](F)CO3)C1=O ZINC000219464925 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1cnn(CC(C)(C)O)c1 ZINC000219467190 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C1(O)CN(C(=O)C2CC2)C1 ZINC000219469617 JD Annotated Mild CC(C)[C@]1(O)COc2cc(F)c(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21 ZINC000219480891 JD Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)(F)F)c2[C@@H](F)CO3)C1=O ZINC000219488063 JD Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1CNC(=O)C1(O)CC1 ZINC000219491537 JD Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(CN4CCCC4)n2C2CC3C2)C1=O ZINC000219502255 JD Annotated Mild CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C(C)(C)O)C1=O ZINC000219506926 JD Annotated Mild COC[C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1[C@@H](O)c1ccnn1C ZINC000219514176 JD Annotated Mild COC[C@@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1[C@@H](O)c1ccnn1C ZINC000219533995 JD Annotated Mild CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C(C)(C)O)C1=O ZINC000219534193 JD Annotated Mild CC(C)NC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000219534531 JD Annotated Mild N#CCCN(CCC#N)CCN(CCN(CCC#N)CCC#N)CCN(CCC#N)CCC#N ZINC000022034144 JD Annotated Mild CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000022448520 JD Annotated Anodyne CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000022448525 JD Annotated Anodyne CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4cccnc4)cc3)C(=O)O2)CC1 ZINC000022448540 JD Annotated Anodyne O=C(Nc1cc(N2CCCC2)nc(N2CCCC2)c1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O ZINC000220104652 JD Annotated Mild O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCOCC3)ccc1-2 ZINC000220184359 JD Annotated Anodyne O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCOCC3)ccc1-2 ZINC000220184422 JD Annotated Anodyne O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OCCN3CCOCC3)ccc1-2 ZINC000220198233 JD Annotated Anodyne O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCCN3CCOCC3)ccc1-2 ZINC000220198308 JD Annotated Anodyne CCNC1(C#Cc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)COC1 ZINC000220198962 JD Annotated Mild CCNC1(C#Cc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)COC1 ZINC000220199040 JD Annotated Mild COCCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)NCCN3CCOCC3)c(C)c12 ZINC000220418025 JD Annotated Anodyne COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@@](C)(C(=O)OC)c2ccc(Br)cc21 ZINC000221251073 JD Annotated Anodyne COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(C(=O)OC)c2ccc(Br)cc21 ZINC000221251135 JD Annotated Anodyne O=C(CCCCCNC(=O)Cn1cnc2c(N3CCOCC3)nc(Nc3ccccc3)nc21)NO ZINC000221301986 JD Annotated Bother Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4C3COC3)nc(N3CC4CC3C4)n2)cc1OC(F)F ZINC000221327195 JD Annotated Anodyne COCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1 ZINC000221343844 JD Annotated Anodyne NC(=O)NCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O ZINC000221364901 JD Annotated Mild NC(=O)NCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O ZINC000221364955 JD Annotated Mild O=C(NCC1COC1)c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O ZINC000221366430 JD Annotated Anodyne O=C(NCC1COC1)c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O ZINC000221366489 JD Annotated Anodyne O=C(NC1CCOCC1)c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O ZINC000221372247 JD Annotated Anodyne O=C(NC1CCOCC1)c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O ZINC000221372300 JD Annotated Anodyne COCCOc1cc2c(C)c(CCC(=O)NCCN3CCOCC3)c(=O)oc2c(C=O)c1O ZINC000221410837 JD Annotated Anodyne NC(N)c1ccc(OCCN(CCOc2ccc(C(N)N)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000222323175 JD Annotated Anodyne CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1 ZINC000222426488 JD Annotated Mild CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1 ZINC000222431206 JD Annotated Bother CCOC1CN(Cc2ccc(C#Cc3ccc(C(=O)N(C)[C@](C)(C(=O)NC)C(=O)NO)cc3)cc2)C1 ZINC000222448300 JD Annotated Mild C=CC(=O)N1C[C@@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1C(=O)OC ZINC000222816220 JD Annotated Mild CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)C1 ZINC000223074712 JD Annotated Anodyne in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@@H](O)C1 ZINC000223074772 JD Annotated Anodyne in-vitro Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CN3CCS(=O)(=O)CC3)c2F)cn1 ZINC000224548215 JD Annotated Anodyne Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CN3CCS(=O)(=O)CC3)c2F)cn1 ZINC000224548267 JD Annotated Anodyne Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC4(C3)CS(=O)(=O)C4)cc2F)cn1 ZINC000224718162 JD Annotated Anodyne N#Cc1nc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNC(=O)C3)cc2F)cnc1N ZINC000224720404 JD Annotated Mild Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN(CCO)CC3)cc2F)cn1 ZINC000224736115 JD Annotated Anodyne N#Cc1nc(N)cnc1-c1ccc(-c2ccccc2S(=O)(=O)N2CCS(=O)(=O)CC2)cc1F ZINC000224765886 JD Annotated Mild Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)cn1 ZINC000224770226 JD Annotated Anodyne Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@H](O)[C@@H](N4CCOCC4)C3)cc2F)cn1 ZINC000224771565 JD Annotated Anodyne Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)cn1 ZINC000224780457 JD Annotated Anodyne CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCN2CCN(Cc3ccccc3)CC2)CC1 ZINC000022796530 JD Annotated Anodyne Cc1c(C(=O)NCCCN2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 ZINC000022810578 JD Annotated Anodyne Cc1c(C(=O)NCCCN2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 ZINC000022810586 JD Annotated Anodyne CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1 ZINC000022866653 JD Annotated Anodyne CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1 ZINC000022866732 JD Annotated Anodyne CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCCN2CCN(C3CCCCC3)CC2)CC1 ZINC000022932502 JD Annotated Anodyne CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4cccnc4)cc3)C(=O)O2)CC1 ZINC000022944660 JD Annotated Anodyne COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/CNC(C)C)C3)c3ncnc(N)c23)cc(OC)c1 ZINC000225120418 JD Annotated Mild COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(OC)c1 ZINC000225120471 JD Annotated Mild CCN(C)C/C=C/C(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 ZINC000225121382 JD Annotated Mild CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 ZINC000225130920 JD Annotated Mild CCOC1CN(Cc2ccc(C#Cc3ccc(C(=O)N(C)[C@@H](C(=O)NC)C(=O)NO)cc3)cc2F)C1 ZINC000225139490 JD Annotated Mild CCOC1CN(Cc2ccc(C#Cc3ccc(C(=O)N(C)[C@H](C(=O)NC)C(=O)NO)cc3)cc2F)C1 ZINC000225139533 JD Annotated Mild CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(C)(OC)C3)cc2)cc1 ZINC000225143122 JD Annotated Mild Cc1nc2ccc(-n3ncc(C(=O)c4cc5c([nH]4)=C[C@@H](CN4CCOCC4)[C@@H](F)C=5)c3N)cc2[nH]1 ZINC000225154107 JD Annotated Anodyne Cc1nc2ccc(-n3ncc(C(=O)c4cc5c([nH]4)=C[C@@H](CN4CCOCC4)[C@H](F)C=5)c3N)cc2[nH]1 ZINC000225154148 JD Annotated Anodyne Cc1nc2ccc(-n3ncc(C(=O)c4cc5c([nH]4)=C[C@H](CN4CCOCC4)[C@@H](F)C=5)c3N)cc2[nH]1 ZINC000225154188 JD Annotated Anodyne Cc1nc2ccc(-n3ncc(C(=O)c4cc5c([nH]4)=C[C@H](CN4CCOCC4)[C@H](F)C=5)c3N)cc2[nH]1 ZINC000225154223 JD Annotated Anodyne CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CCOCC3)cc2)cc1 ZINC000225157240 JD Annotated Mild CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1 ZINC000225161581 JD Annotated Mild CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1 ZINC000225161622 JD Annotated Mild CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(CCc2ccc(CN3CCOCC3)cc2)cc1 ZINC000225162762 JD Annotated Bother CNc1ccc(-c2ccc(C(=O)N(C)[C@H](C(=O)NO)C(=O)NCc3cc(C)on3)cc2)cc1 ZINC000225163243 JD Annotated Bother CNc1ccc(-c2ccc(C(=O)N(C)[C@@H](C(=O)NO)C(=O)NCc3cc(C)on3)cc2)cc1 ZINC000225163284 JD Annotated Bother CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNCCF)cc2)cc1 ZINC000225172552 JD Annotated Mild CC1(C)OC[C@H]([C@H]2O[P@@](=O)(c3ccccc3)[C@@H](OS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)O1 ZINC000225315618 JD Annotated Mild CC1(C)OC[C@H]([C@H]2O[P@](=O)(c3ccccc3)[C@@H](OS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)O1 ZINC000225315656 JD Annotated Mild C[C@@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000023074802 JD Annotated Mild C[C@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000023074804 JD Annotated Mild COc1cc([C@@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@@H]([C@@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O ZINC000230068199 JD Annotated Anodyne in-man COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@@H]([C@@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O ZINC000230068205 JD Annotated Anodyne in-man COc1cc([C@H]2[C@H]3C[C@@H]([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000230068208 JD Annotated Anodyne in-man COc1cc([C@@H]2[C@H]3C[C@@H]([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000230068214 JD Annotated Anodyne in-man C=C1[C@@]2(C)OC(=O)[C@]3(O)[C@H](C)OC(=O)[C@]13[C@@]1(C)CC[C@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2O ZINC000230078669 JD Annotated Mild in-man C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)O[C@@]1(C)[C@@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@@]13C ZINC000230078671 JD Annotated Mild in-man C=C1[C@@]2(C)OC(=O)[C@]3(O)[C@@H](C)OC(=O)[C@]13[C@@]1(C)CC[C@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2O ZINC000230078674 JD Annotated Mild in-man C=C1[C@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@@]1(C)[C@@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@@]13C ZINC000230078677 JD Annotated Mild in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000230083159 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000230083163 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000230083168 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000230083174 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@H]12 ZINC000230083418 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@H]12 ZINC000230083424 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@@H]12 ZINC000230083430 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 ZINC000230083436 JD Annotated Anodyne in-man C=CC[C@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(/C=C/CO)=C[C@]2(OC)C(=O)C1(OC)OC ZINC000238730958 JD Annotated Mild C[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3CCCN4CCCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000238731293 JD Annotated Anodyne Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O)[C@H](O3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000238731324 JD Annotated Mild C=C1C(=O)O[C@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(COC(C)=O)[C@H](O)[C@H](OC(=O)/C(C)=C/C)[C@@H]12 ZINC000238731436 JD Annotated Mild C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@]3(O)O[C@H]1OCCC(C)C)C(C)(C)CC[C@H]2O ZINC000238731485 JD Annotated Mild C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@H]12 ZINC000238731924 JD Annotated Anodyne CCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238732096 JD Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C5=CC(=O)O[C@@H]5O)OC(=O)[C@@H]5O[C@@]54[C@@]3(C)C(=O)C[C@@H]12 ZINC000238732282 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)C(C)C)[C@H](C)CCC(=O)[C@](C)(O)[C@@H]2OC(=O)/C(C)=C\C ZINC000238733149 JD Annotated Mild COC(=O)N1c2c(OC)cccc2[C@@]23[C@H]4N5C[C@@H]2C(=O)C[C@@]4(CCC5=O)CC[C@]13C(=O)OC ZINC000238733303 JD Annotated Anodyne CO[C@@]12CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@@H](OC(C)=O)C[C@@]1(C)OC(C)=O)O2 ZINC000238733377 JD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(C)oc3c2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O ZINC000238733386 JD Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000238733396 JD Annotated Anodyne C/C=C/c1cc2n(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](NC)[C@@](C)(O)[C@H]3O)c(C)c(O)c1N[C@@H]2O ZINC000238733460 JD Annotated Anodyne Nc1nc([C@H](c2[nH]c(N)nc2/C=C/CNC(=O)c2ccc[nH]2)[C@@H]2CN=C(c3ccc[nH]3)O2)c[nH]1 ZINC000238733605 JD Annotated Anodyne CC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@](O)(CO)[C@H]12 ZINC000238733611 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2C3=C(C(=O)c4cccc(O)c4C3=O)c3c(O)cc(CO)cc3[C@H]2O)CC[C@H]1O ZINC000238733644 JD Annotated Mild COC1=CC(=O)N(C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](O)C(C)C)[C@H]1C(C)C ZINC000238734178 JD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC)Cc2cc(ccc2OC)/C=C\NC1=O ZINC000238734324 JD Annotated Anodyne COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)[C@@](C)(CO)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl ZINC000238734480 JD Annotated Reactive C[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@@H]3CCCN4CCCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000238734557 JD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238734561 JD Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CC(=O)OC1 ZINC000238735142 JD Annotated Mild CC1=CC(=O)[C@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C=C3[C@](C)([C@H]4OC(=O)C[C@@H]4CO)C[C@@H](O)[C@H]2[C@]31C ZINC000238735186 JD Annotated Mild COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)cc(CO)c1OC(CO)CO ZINC000238735268 JD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](N)Cc2cc(c(OC)cc2OC)/C=C\NC1=O ZINC000238735317 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@]4(O)OC(=O)C=C4[C@@](C)(O)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12 ZINC000238735376 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@]4(O)OC(=O)C=C4[C@@](C)(O)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12 ZINC000238735433 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H]12 ZINC000238736091 JD Annotated Mild C=C1[C@H](O)[C@@]23C[C@@H]1C[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](C(=O)[C@H]3O)C(C)(C)[C@H](O)C[C@H]1OC(C)=O ZINC000238736117 JD Annotated Mild CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C3[C@](C)([C@H]4OC(=O)C[C@@H]4CO)C[C@@H](O)[C@H]2[C@]31C ZINC000238736828 JD Annotated Mild C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12[C@@H](OCCC(C)C)O[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O ZINC000238736949 JD Annotated Mild C=C(C)C(=O)O[C@]1(C)C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2[C@H]2O[C@]2(C)CCC1=O ZINC000238737156 JD Annotated Mild CC(C)(C)NC[C@H](COc1ccc(O)cc1C1CCCC1)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238737186 JD Annotated Anodyne C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=O)C(C(C)=O)=C2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238737322 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/CO)C[C@](O)(CCl)[C@H]1[C@H](OC(C)=O)C=C(C)[C@H]21 ZINC000238737343 JD Annotated Reactive C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@@H](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)C[C@H]12 ZINC000238737433 JD Annotated Mild COC(=O)N1c2ccccc2[C@@]23CCN4[C@@H]5C[C@H](OC)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 ZINC000238737494 JD Annotated Anodyne CC[C@H](C)[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 ZINC000238737682 JD Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@]23CCN4CC=C[C@@](C(=O)O)(CC[C@H]2[C@@]1(O)C(=O)OC)[C@@H]43 ZINC000238737726 JD Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@H](OC(C)=O)[C@]2(C[C@@]3(C)O)[C@H](O)[C@@H](OC(=O)CC)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C ZINC000238737922 JD Annotated Mild Nc1nc2c([nH]1)c1c(c3nc(N)[nH]c32)[C@H](CNC(=O)c2ccc[nH]2)[C@H]1CNC(=O)c1ccc[nH]1 ZINC000238738468 JD Annotated Anodyne C/C=C1/[C@@H](O)OC[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@@]12c1cccc(O)c1N3C ZINC000238739084 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H](C)C[C@@H](O)C(=O)[C@](C)(O)[C@@H]2OC(=O)[C@H](C)CC ZINC000238739274 JD Annotated Mild CC(C)=CC(=O)O[C@H]1[C@H](O)[C@@H](O)O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@@H]1O ZINC000238739417 JD Annotated Anodyne CC(=O)OCC1=C2[C@@H](OC(=O)[C@]3(C)CO3)C/C(C)=C/[C@@H](OC(C)=O)C[C@@]3(C)O[C@H]3[C@H]2OC1=O ZINC000238739431 JD Annotated Anodyne Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@H](O3)[C@H]2O)cc1 ZINC000238739597 JD Annotated Mild C[C@@H]1O[C@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3ccc(=O)oc23)[C@H](O)[C@H](O)[C@H]1O ZINC000238739625 JD Annotated Anodyne O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(C(=O)Oc3cc(O)c(O)c(O)c3)c2)c1 ZINC000238739748 JD Annotated Clean C=C1[C@@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1OC(C)=O)[C@]1(O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2[C@@H]1O ZINC000238739828 JD Annotated Mild Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3O[C@@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]3O)cc1 ZINC000238739918 JD Annotated Mild CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000238740470 JD Annotated Reactive C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3O[C@@H]3C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)/C=C/C)[C@@H]12 ZINC000238740698 JD Annotated Mild Oc1ccc(CCCC[C@@H](CCc2ccc(O)c(O)c2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O ZINC000238740725 JD Annotated Clean C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]3OC(=O)[C@@]4(C)O[C@@]34[C@H](O)[C@H]12 ZINC000238740918 JD Annotated Mild CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000238741275 JD Annotated Clean CC[C@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2cc(c(OC)cc2OC)/C=C\NC(=O)[C@@H](CC(C)C)NC1=O ZINC000238741325 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@@]4(O)OC(=O)C=C4[C@@](C)(O)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12 ZINC000238741326 JD Annotated Anodyne COC(=O)N1c2ccccc2[C@@]23CCN4[C@H]5C[C@H](OC)[C@@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 ZINC000238741478 JD Annotated Anodyne CO/C(O)=N/Cc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000238741571 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3O[C@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 ZINC000238741731 JD Annotated Mild Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000238741773 JD Annotated Anodyne C=C1C(=O)[C@]23[C@H](O)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O ZINC000238741832 JD Annotated Mild CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)[C@@](C)(O)CCl)OC1=O ZINC000238741867 JD Annotated Reactive C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@](C)(O)CC[C@H]2OC(C)=O ZINC000238741896 JD Annotated Mild COC(=O)[C@@H]1C[C@]23C=CC(=O)N2CC[C@@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3 ZINC000238742242 JD Annotated Anodyne O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1c(O)c(O)ccc1c2O[C@@H]1OC[C@@](O)(CO)[C@@H]1O ZINC000238742279 JD Annotated Clean C=C1C[C@H]2O[C@@H]2[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]2(O)[C@H](OC(=O)[C@@H]2C)[C@H]1Cl ZINC000238742289 JD Annotated Reactive COc1cc(/C=C\C(=O)OC[C@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238742523 JD Annotated Anodyne CC(=O)OC[C@@]12O[C@@H]1[C@@]13[C@@H](CC[C@@H]2[C@H]1O)[C@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2 ZINC000238742533 JD Annotated Anodyne C[C@@H]1O[C@H](Oc2ccc(/C=C\C(=O)OC[C@@H]3CCCN4CCCC[C@H]34)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238742911 JD Annotated Anodyne CC(C)=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)C(C)=C(C)C)[C@H](OC(=O)C(C)=C(C)C)[C@H](O)[C@H]1O ZINC000238743298 JD Annotated Anodyne CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@H](C)O)O[C@@H](O1)[C@]2(O)[C@@]43O ZINC000238743352 JD Annotated Mild COC(=O)[C@H]1O[C@H](O[C@H]2CCCc3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238744369 JD Annotated Anodyne CSCCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238744509 JD Annotated Mild C[C@H]1O[C@H](Oc2ccc(/C=C/C(=O)OC[C@H]3CCCN4CCCC[C@H]34)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000238744938 JD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@H]2CCCN3CCCC[C@@H]23)ccc1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238744945 JD Annotated Anodyne N[C@@H](CCCC[C@H]1CCCN2C=C(CC[C@H](N)C(=O)O)C3=N[C@@H](C(=O)O)CC[C@@H]3[C@@H]12)C(=O)O ZINC000238745058 JD Annotated Anodyne N[C@@H](CCC1=CN2C=C([C@@H]3CCC[C@@H](C(=O)O)N3)CC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O ZINC000238745064 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H]12 ZINC000238745111 JD Annotated Mild C=C(CCO)C(=O)O[C@H]1CC(=C)[C@H]2CC=C(COC(=O)/C(C)=C\CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 ZINC000238745372 JD Annotated Mild C[C@@]12[C@H]3C[C@H]4[C@](C)(O)C=CC(=O)[C@]4(C)[C@@H]1[C@H](O)C[C@@](C)(C(=O)[C@H]1COC(=O)C1)[C@@H]2CC(=O)O3 ZINC000238745451 JD Annotated Mild C/C(=C\CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@](C)(CO)CCC[C@]12C ZINC000238745611 JD Annotated Anodyne CC(=O)CC[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000238746038 JD Annotated Anodyne C/C=C(/C=O)[C@@H](CC(=O)OCC)C[C@@H]1OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O1 ZINC000238746128 JD Annotated Reactive C=C(CC/C=C(/C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H]1O ZINC000238746418 JD Annotated Mild CC(C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](O)[C@@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@H]12 ZINC000238746526 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12 ZINC000238746569 JD Annotated Reactive CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CC[C@@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@]3(C)O)[C@@]2(C)[C@H]1OC(C)=O ZINC000238746698 JD Annotated Anodyne COC(=O)[C@H]1O[C@@H](O[C@H]2CCc3ccccc3C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238747015 JD Annotated Anodyne C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@@](C)(O)C4)C[C@H](O)[C@@H]1O ZINC000238747461 JD Annotated Clean CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)OC[C@@H](C)[C@@H]3C(=O)C=C(C)[C@H]4[C@@H]3[C@H]2O[C@@H]4C[C@]1(C)O ZINC000238747489 JD Annotated Mild C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=O)C(C(C)=O)=C2CC[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21 ZINC000238747639 JD Annotated Mild CC(=O)OCC1=C2[C@H](C[C@]3(C)O[C@@](OC(C)=O)(C[C@@H]3O)/C(C)=C\[C@H]2OC(=O)C=C(C)C)OC1=O ZINC000238747735 JD Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000238747748 JD Annotated Anodyne CC1(C)C(=O)C[C@@H]2O[C@]34CC(=O)OC[C@@]3(O)[C@@H]3C[C@H]4[C@@H](c4ccoc4)O[C@@]34OC(=O)[C@H](O)[C@@H]1[C@]24C ZINC000238748265 JD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](NC)Cc2cc(ccc2OC)/C=C/NC1=O ZINC000238748319 JD Annotated Anodyne CCOC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O ZINC000238748518 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](O)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1OC(C)=O ZINC000238748734 JD Annotated Anodyne Nc1ncc(/C(=C/CNC(=O)c2ccc[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2ccc[nH]2)[nH]1 ZINC000238749202 JD Annotated Anodyne CC(C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@](O)(CO)[C@H]12 ZINC000238749228 JD Annotated Anodyne C[C@H]1O[C@H](Oc2ccc(/C=C\C(=O)OC[C@H]3CCCN4CCCC[C@H]34)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000238749290 JD Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@H]3O[C@]321 ZINC000238749410 JD Annotated Anodyne CC1(C)O[C@H]2[C@H](Oc3c1cc1c(c3O)C[C@@]3(O)CCCC(C)(C)[C@@H]3C[C@@H]1O)O[C@H](CO)[C@@H](O)[C@@H]2O ZINC000238749577 JD Annotated Anodyne CC(=O)ON1[C@@H](C)C(=O)N2c3ccccc3[C@]3(C[C@@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@H]21 ZINC000238749696 JD Annotated Mild CC(C)(O)[C@H]1CC[C@@]2(C)[C@H](O)/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC[C@H](O)[C@]3(C)O[C@H]3C[C@H]12 ZINC000238750054 JD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238750127 JD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2OC)/C=C\NC(=O)[C@@H](CC(C)C)NC1=O ZINC000238750181 JD Annotated Anodyne C/C=C1\C(=O)O[C@H]2CCN(C)CC=C(COC(=O)[C@@](C)(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O)C2=O ZINC000238750706 JD Annotated Mild C[C@@H]1O[C@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3ccc(=O)oc23)[C@@H](O)[C@H](O)[C@H]1O ZINC000238750771 JD Annotated Anodyne CO[C@H]1C[C@H](Oc2ccc(O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)c(C(C)=O)c2O)O[C@H](C)[C@H]1O ZINC000238750781 JD Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23[C@H](OC(C)=O)CN2CC[C@@H]4O[C@@H](OC(C)=O)C[C@]4(C1)[C@H]23 ZINC000238750813 JD Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@@]3([C@@H]1OC(C)=O)[C@@H]2O ZINC000238750985 JD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238751264 JD Annotated Anodyne C/C=C1\C(=O)O[C@H]2CC[N+]3(C)CC=C(OCC(=O)[C@@](C)(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O)[C@H]2O3 ZINC000238751854 JD Annotated Bother CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)[C@H]2[C@H](CC3=C(C(=O)c4c(O)cccc4C3=O)[C@@H]2O)C1 ZINC000238752018 JD Annotated Mild C=C1[C@H](O)CC/C(COC(=O)C[C@@](C)(O)CC(=O)O)=C/[C@H](O)[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2C[C@H]1O ZINC000238752393 JD Annotated Mild CCOC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000238752543 JD Annotated Anodyne CO[C@@]12CC(=O)[C@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]34C)C1=CC(=O)O2 ZINC000238752629 JD Annotated Anodyne C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](COC(C)=O)[C@@H]12 ZINC000238752699 JD Annotated Mild CC(=O)O[C@H]1C[C@H](O)/C2=C\[C@H](O)[C@@H]3C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@@]1(C)C2)C3(C)C ZINC000238752787 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@](C)(OC(C)=O)[C@H](C)OC(C)=O)C=C(C)[C@@H]1C[C@H](O)C(=C)[C@@H]12 ZINC000238752856 JD Annotated Mild C/C(=C\CO)CCC1=C(C=O)CC[C@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@]12C ZINC000238753036 JD Annotated Reactive CC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@](O)(CO)[C@H]12 ZINC000238753350 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=C(C)C)[C@@H](O)[C@H](OC(=O)C(C)=C(C)C)[C@H](O)[C@H]1O ZINC000238753358 JD Annotated Anodyne CC(=O)OCC1=C2/C(=C\[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]2OC(=O)/C=C(/C)COC(C)=O)OC1=O ZINC000238753375 JD Annotated Mild C=C(CO)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238753492 JD Annotated Mild CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](OC(C)=O)[C@]21CO1 ZINC000238753703 JD Annotated Anodyne CC(=O)OC[C@@]1(O)CCC[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)C(=O)[C@H](O)[C@]21COC(C)=O ZINC000238754155 JD Annotated Anodyne CC(=O)O[C@@H]1CC/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@@]12C ZINC000238754436 JD Annotated Anodyne CC1(C)O[C@@](C)(O)[C@]2(C)[C@@H]1CC(=O)[C@@]1(C)[C@H]2CC[C@]2(C)[C@@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@@H]3O[C@]312 ZINC000238754463 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1OC(=O)/C(C)=C\C ZINC000238754783 JD Annotated Anodyne CC(=O)OCC1=C2[C@@H](OC(=O)[C@@](C)(O)CCl)C[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O ZINC000238755085 JD Annotated Reactive C[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c2C3=O)C1 ZINC000238755374 JD Annotated Clean CC[C@@H]1[C@@]2(C=C(C)C(=O)O2)[C@]23C[C@H]([C@H]4C[C@@H](C)C(=O)O4)N4CCC=C[C@]1(OC)[C@@]42NC(=O)O3 ZINC000238755387 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H](O)[C@H]1OC(C)=O ZINC000238755595 JD Annotated Anodyne CC1=C2C=C3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O ZINC000238755668 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@]1(C)O[C@H]21 ZINC000238755701 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)CO)[C@@H]12 ZINC000238756383 JD Annotated Mild CC(=O)OC[C@@H]1C(C)(C)CC[C@H](OC(C)=O)[C@]12COC(=O)[C@@]13C[C@@H](C[C@H](O)[C@H]12)[C@@H](CO)C3=O ZINC000238756456 JD Annotated Anodyne C=C(COC(C)=O)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C\C)[C@]23CC[C@@](C)(O)C=C2OC(=O)C(=C)[C@@]21O3 ZINC000238756676 JD Annotated Mild O=C(CCc1ccc(O)cc1)O[C@H]1C[C@@](O)(C(=O)O)C[C@H](OC(=O)CCc2ccc(O)cc2)[C@H]1O ZINC000238756680 JD Annotated Anodyne C=C(CC/C=C(/C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000238756691 JD Annotated Mild COC(=O)[C@@]12Oc3cc4c(c(OC)c3C(=O)C1=C(O)[C@@H]1O[C@@H]1[C@@H]2O)-c1cccc2c(=O)on(c12)C4 ZINC000238756720 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)CO)C=C(C)[C@]1(OO)CC=C(C)[C@H]21 ZINC000238756878 JD Annotated Reactive CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(COC(C)=O)COC(C)=O ZINC000238756986 JD Annotated Anodyne C=C(C)C(=O)O[C@H]1[C@H]2[C@](C)(O)CC[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@@H]21 ZINC000238757413 JD Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@H](O[C@@H]2C(=O)OC[C@]2(C)CC)O[C@H](CO)[C@H]1OC(=O)/C(C)=C\C ZINC000238757475 JD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]12C)CO3 ZINC000238757552 JD Annotated Anodyne COC(=O)[C@H]1c2c(O)c3c(c(O)c2[C@H](O)C[C@@]1(O)CC(C)=O)C(=O)[C@@H]1C(O)=CC=C[C@H]1C3=O ZINC000238757593 JD Annotated Clean CC(C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](O)[C@@](O)(COC(=O)/C=C\c3ccc(O)cc3)[C@H]12 ZINC000238757920 JD Annotated Anodyne CC[C@H]1[C@@]2(C=C(C)C(=O)O2)[C@]23C[C@H]([C@H]4C[C@@H](C)C(=O)O4)N4CCC=C[C@]1(OC)[C@@]42NC(=O)O3 ZINC000238757961 JD Annotated Anodyne COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)[C@@](C)(CO)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1Cl ZINC000238758117 JD Annotated Reactive C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OCC)CC[C@](C)(O2)[C@@H](O)[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238758121 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)C(Cl)=C(C)[C@@H]12 ZINC000238758567 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000238758574 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 ZINC000238758615 JD Annotated Mild Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@](CO)(OS(=O)(=O)c3ccc(C)cc3)C(=O)O2)cc1 ZINC000238758943 JD Annotated Mild C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@H]12 ZINC000238759464 JD Annotated Anodyne C=C(CC/C=C(/C)COC(C)=O)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000238759525 JD Annotated Mild COC(=O)[C@@H](CC(=O)O)[C@@H](OC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O)C(=O)OC ZINC000238759613 JD Annotated Anodyne C/C(=C\CO)CCC1=C(C=O)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@](C)(CO)CCC[C@]12C ZINC000238760300 JD Annotated Reactive CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@@]312 ZINC000238760660 JD Annotated Mild C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@]3(O)O[C@H]1OCCC(C)C)C(C)(C)CC[C@H]2O ZINC000238761071 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 ZINC000238761615 JD Annotated Mild CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@@H](O)C[C@@](C)([C@H]4OC(=O)C[C@@H]4CO)C4=CC(=O)O[C@H](C[C@H]12)[C@@]43C ZINC000238761838 JD Annotated Mild COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](O)[C@](C)(O[C@]3(O)[C@H](C)O)[C@H]2OC(C)=O)c1C ZINC000238761914 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)CC(C)C)C[C@H]1OC(C)=O)[C@H](C)[C@H]2O ZINC000238762090 JD Annotated Mild C[C@@H]1O[C@H](Oc2ccc(/C=C/C(=O)OC[C@@H]3CCCN4CCCC[C@H]34)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238762168 JD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@]3(C)[C@@H]1C[C@]14C2=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]1C[C@H](O)[C@H]34 ZINC000238762250 JD Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000238762330 JD Annotated Mild CO[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1OCc1ccccc1 ZINC000238762396 JD Annotated Anodyne C=C1CC[C@]2(C)C3=C(C(=O)[C@@]4(C[C@@H]4COC(C)=O)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@H]2C1=C ZINC000238762417 JD Annotated Mild C[C@@H]1CC[C@@]23COC(=O)C2=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]3[C@]1(C)CCc1ccoc1 ZINC000238762590 JD Annotated Anodyne CC1=C2C=C3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O ZINC000238762597 JD Annotated Anodyne C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C/C)[C@]2(O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238762857 JD Annotated Mild C=C1C(=O)[C@]23[C@H](O)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O ZINC000238763237 JD Annotated Mild C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12 ZINC000238763311 JD Annotated Mild Nc1ncc(/C(=C\CNC(=O)c2ccc[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2ccc[nH]2)[nH]1 ZINC000238763467 JD Annotated Anodyne C=C1[C@@H](O)/C=C\[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000238763582 JD Annotated Reactive COC(=O)[C@@H]1C[C@@]23C(=O)N4C[C@@H](CC5=C2[C@@H]1CCC5=O)[C@]3(COC(C)=O)CC[C@@H](O)[C@H](C)C4 ZINC000238764014 JD Annotated Mild C=C(C(=O)OC/C(=C\CO)C(=O)O[C@@H]1CC(C)=C2CC=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)CO ZINC000238764124 JD Annotated Mild C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2COC(C)=O)[C@@H]1O ZINC000238764205 JD Annotated Mild C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C ZINC000238764284 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H]1[C@@H](OC(=O)C(C)(C)O)[C@@H](C(=C)C=O)[C@]2(C)[C@H]1CO1 ZINC000238764461 JD Annotated Reactive C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C\C)COC(C)=O)C=C(C)[C@]1(O)C[C@H](OC(C)=O)C(=C)[C@H]21 ZINC000238764483 JD Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC ZINC000238764537 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C/C(CO)=C\[C@@H](OC(C)=O)C[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21 ZINC000238764709 JD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C=C\CCC#N)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238765337 JD Annotated Mild C=C(COC(C)=O)C(=O)O[C@H]1C[C@@]2(C)OC(=O)[C@H](CC)[C@]23CC[C@@](C)(O)C=C2OC(=O)C(=C)[C@@]21O3 ZINC000238765417 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)O[C@](C)(O)CCl)CC(=C)[C@H]1C[C@@H](O)[C@@](O)(CCl)[C@H]12 ZINC000238765592 JD Annotated Reactive CC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](O)[C@@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@H]12 ZINC000238765640 JD Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc(/C=C\C(=O)OC[C@@H]3CCCN4CCCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000238766001 JD Annotated Anodyne CC(=O)OCC1=C2/C(=C\[C@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]2OC(=O)/C=C(/C)COC(C)=O)OC1=O ZINC000238766024 JD Annotated Mild CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3O ZINC000238766351 JD Annotated Anodyne COc1cc(O)c2c(O)c3c(cc2c1)C[C@@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](C)O)OC3=O ZINC000238766872 JD Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1O)C(=O)OC3 ZINC000238766893 JD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O[C@H]1O ZINC000238767150 JD Annotated Mild COc1cc(C(=O)O[C@H]2CCN3C[C@H]4C[C@H](CN5C(=O)C[C@H](O)C[C@H]45)[C@@H]3C2)cc(OC)c1OC ZINC000238767633 JD Annotated Anodyne C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c2C3=O)C1 ZINC000238767668 JD Annotated Clean C[C@H]1O[C@H](O[C@]23C(=O)C[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O ZINC000238767988 JD Annotated Mild CC(=O)OCC1=C2/C(=C/[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)[C@@](C)(O)CCl)OC1=O ZINC000238768638 JD Annotated Reactive C=C1C(=O)O[C@H]2[C@H](OC(=O)/C=C/C)[C@](C)(O)C[C@H]3C[C@H](C)[C@](O)(O3)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 ZINC000238768874 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H](OC(=O)/C=C\C)[C@](C)(O)C[C@H]3C[C@H](C)[C@](O)(O3)[C@@H](OC(=O)/C(C)=C/C)[C@H]12 ZINC000238768886 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H](OC(=O)/C=C/C)[C@](C)(O)C[C@H]3C[C@H](C)[C@](O)(O3)[C@@H](OC(=O)/C(C)=C/C)[C@H]12 ZINC000238768897 JD Annotated Mild C=C(CC/C=C(/C)COC(C)=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H]1O ZINC000238769080 JD Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](COC(C)=O)[C@H]12 ZINC000238769477 JD Annotated Anodyne C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O ZINC000238769819 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)C[C@H]1OC(C)=O)[C@H](C)[C@H]2O ZINC000238770280 JD Annotated Mild C=C[C@](C)(CC/C=C(\C)CO)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000238770403 JD Annotated Mild COc1cc(/C=C\C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238771146 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@]23CCN4CC=C[C@@](C(=O)O)(CC[C@H]2[C@@]1(O)C(=O)OC)[C@@H]43 ZINC000238771366 JD Annotated Anodyne O=[N+]([O-])c1ccc(N/N=C\C(C[C@H](O)CO)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000238771478 JD Annotated Mild C=C1CC(=O)[C@@H]2O[C@]2(C)[C@@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@H](C)CC ZINC000238771601 JD Annotated Mild CC[C@@H]1CCCNC(=O)[C@H]([C@H](C)O)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](N)[C@@H]2O)CC[C@H](C)CCC1 ZINC000238771707 JD Annotated Anodyne O=C(OC[C@@H]1O[C@H](Oc2ccc(O)cc2CO)[C@@H](OC(=O)[C@H]2C=CCC2)[C@H](O)[C@H]1O)[C@H]1C=CCC1 ZINC000238772038 JD Annotated Anodyne CC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC(=O)[C@]2(O)CCl ZINC000238772418 JD Annotated Reactive CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@]23CO3)C1(COC(C)=O)COC(C)=O ZINC000238772681 JD Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@H](O)[C@@H]3OC(C)=O ZINC000238772706 JD Annotated Mild COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](OC(C)=O)[C@](C)(O[C@]3(O)[C@H](C)O)[C@H]2O)c1C ZINC000238772875 JD Annotated Anodyne CC[C@H]1NC(=O)[C@H](NC(=O)[C@H]([C@H](O)C(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238772884 JD Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@@H](OC(=O)CC)[C@]2(C[C@@]3(C)O)[C@H](OC(C)=O)[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C ZINC000238773674 JD Annotated Mild C[C@H](O)[C@H](O)/C=C\C(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O ZINC000238773714 JD Annotated Mild C=C1C[C@]2(O)[C@@]3(C)CCC(=O)CC3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000238773782 JD Annotated Mild CO[C@@H]1[C@@H](CO)O[C@H](n2c(Cl)cc3c(=O)c4c(O)c(Cl)cc(C)c4oc32)[C@H](O)[C@H]1O ZINC000238774086 JD Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)C[C@@](C)([C@H]4OC(=O)C[C@@H]4CO)C4=CC(=O)O[C@H](C[C@H]12)[C@@]43C ZINC000238774272 JD Annotated Mild C=C1C[C@@H](O)[C@@H]2O[C@]3([C@@H](OC(C)=O)[C@H]4[C@](C)(OC(C)=O)C(=O)C=C[C@@]42C)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000238774385 JD Annotated Reactive C[C@H](O)CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)C[C@H](C)O)[C@H]3C1)OCO5 ZINC000238774404 JD Annotated Anodyne CSc1c([C@H](COC(C)=O)OC(C)=O)sc2nc3nc(NC(C)=O)[nH]c(=O)c3nc12 ZINC000238774831 JD Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O ZINC000238774873 JD Annotated Mild CNCCOC(=O)/C=C1/CC[C@@H]2[C@@H]([C@@H](O)C(=O)[C@H]3[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]23C)[C@H]1C ZINC000238774920 JD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(C)oc3c2C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000238775154 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238775610 JD Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@@H](O)[C@@H]12 ZINC000238775642 JD Annotated Mild CC1(C)O[C@H]2[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H](OS(=O)(=O)c3ccc(Br)cc3)[C@@H]2O1 ZINC000238775765 JD Annotated Mild C/C=C1/CO[C@@H](O)[C@@]2(C(=O)O)[C@H]1[C@@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@@]12c1cccc(O)c1N3C ZINC000238775951 JD Annotated Anodyne C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccoc1 ZINC000238775955 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@@H](O)C/C=C(C)/C=C/[C@@H](O)C[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000238776000 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C(\CO)[C@@H](O)C/C=C(\C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000238776017 JD Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@@](C)(O)[C@@H](OC(C)=O)[C@@]23OC(=O)C(COC(C)=O)=C13 ZINC000238776042 JD Annotated Anodyne C=C[C@@H]1c2cc3n(c(=O)c2[C@@H]2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2)CCc1c-3[nH]c2ccccc12 ZINC000238776329 JD Annotated Mild COc1cc2c(c(OC)c1OC)CCN(C)[C@@H]2Cc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000238776376 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)/C2=C\[C@H](OC(C)=O)[C@@H]3C[C@@H](O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C ZINC000238776743 JD Annotated Anodyne C=C(CCC[C@]1(C)C(=O)CC[C@@]23C[C@@H](CC[C@H]21)[C@](C)(O)C3)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238776812 JD Annotated Mild C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cc3c(c1C2=O)[C@@H]1C[C@@H](N(C)C)[C@H](O)[C@@]3(C)O1 ZINC000238776876 JD Annotated Mild C#[N+]C(C(=O)O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)C([N+]#C)=C(C)C)=C(C)C ZINC000238776987 JD Annotated Mild CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C(=O)C=C[C@]12C ZINC000238777224 JD Annotated Mild CC(C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@](O)(CO)[C@H]12 ZINC000238777267 JD Annotated Anodyne COc1cc([C@@H]2OC[C@@]3(O)[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@@]23O)cc(OC)c1O ZINC000238777327 JD Annotated Anodyne CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@]23CO[C@@]1(O)[C@]12[C@H]3CC[C@H]([C@H]1OC(C)=O)[C@@]1(CO1)[C@H]2O ZINC000238777335 JD Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3ccc(=O)oc23)[C@H](O)[C@H](O)[C@H]1O ZINC000238777690 JD Annotated Anodyne C=C1C[C@H](OC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(=O)/C(C)=C/CO)C[C@@H]12 ZINC000238777724 JD Annotated Mild C=C1CC[C@]2(C)C3=C(C(=O)[C@@]4(C[C@@H]4COC=O)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@H]2C1=C ZINC000238777812 JD Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@@]23OC(=O)C(COC(C)=O)=C13 ZINC000238778063 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)C=C(C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@@H]12 ZINC000238778199 JD Annotated Mild CC(=O)O[C@H]1C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@@]2(C)[C@@H]1OC(C)=O ZINC000238778710 JD Annotated Mild CC(=O)OCC1=C2[C@@H](OC(=O)C=C(C)C)/C=C(/C)[C@]3(OC(C)=O)C[C@H](O)[C@](C)(C[C@@H]2OC1=O)O3 ZINC000238778756 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@]23C(=O)C[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@@H]1O ZINC000238778767 JD Annotated Mild C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238779044 JD Annotated Mild CC[C@@H](C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@]3(C)[C@@H]1C[C@]14C2=CO[C@H](OC(=O)CC(C)(C)O)[C@H]1C[C@H](O)[C@H]34 ZINC000238779101 JD Annotated Anodyne CC1=C[C@@]2(O)[C@](O)(C(=O)[C@@H](C)CC[C@]3(O)OC(=O)C=C3C)[C@@H]3[C@H](CC[C@H]3C)[C@@H](C)[C@@]2(O)OC1 ZINC000238779178 JD Annotated Anodyne C=C(CC/C=C(/C)CO)CCO[C@@H]1O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O ZINC000238779547 JD Annotated Mild CCCCCCC[C@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000238779740 JD Annotated Mild CO[C@H]1Oc2cccc3c2N(C1=O)[C@]1(OC(C)=O)[C@@H]2O[C@H](C)[C@@H]4C(=O)[C@]31CCN(C)CC[C@@H]42 ZINC000238779756 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)/C2=C\[C@H](OC(C)=O)[C@@H]3C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C ZINC000238779953 JD Annotated Anodyne C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccoc1 ZINC000238780360 JD Annotated Anodyne CC[C@H](C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000238780431 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]3O ZINC000238780630 JD Annotated Anodyne CC[C@H](C)/C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@H](C)O)O[C@@H](O1)[C@@]2(O)[C@@]43O ZINC000238781491 JD Annotated Mild 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)CO ZINC000238781654 JD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H](NC)Cc2cc(ccc2OC)/C=C\NC(=O)[C@H](CC(C)C)NC1=O ZINC000238781740 JD Annotated Anodyne CC1(C)C=Cc2c(ccc3c2N[C@@]2(O[C@@H](O)[C@@]45NC(=O)[C@]6(CCCN6C4=O)C[C@H]5C2(C)C)C3=O)O1 ZINC000238782054 JD Annotated Anodyne C=C(C(=O)OC)[C@H]1[C@H](O)[C@H]2C(CO)=CC(=O)C2=C(C)C[C@]1(C)OC(=O)Cc1ccc(O)cc1 ZINC000238782169 JD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C=C/CCC#N)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238782193 JD Annotated Mild CC1(C)[C@@H]2CC(=O)OC[C@@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@H]4[C@@]24C[C@@](O)([C@H]1O)[C@]3(O)O4 ZINC000238782331 JD Annotated Anodyne CO[C@@H]1O[C@@H](OC)[C@H]2C(=C1COC(C)=O)C=C[C@]2(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C ZINC000238782496 JD Annotated Anodyne C=C1[C@@H](O)[C@@]23C[C@H](OC(C)=O)[C@@H]1C[C@H]2[C@]1(C)[C@H](O)CC[C@@](C)(COC(C)=O)[C@@]1(O)[C@H](O)C3 ZINC000238782650 JD Annotated Mild CC[C@@H]1[C@]2(C=C(C)C(=O)O2)[C@]23C[C@H]([C@H]4C[C@@H](C)C(=O)O4)N4CCC=C[C@]1(OC)[C@@]42NC(=O)O3 ZINC000238783154 JD Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C=C3[C@](C)([C@H]4OC(=O)C[C@@H]4CO)C[C@@H](O)[C@H]2[C@]31C ZINC000238783182 JD Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@H](NC)Cc2cc(c(OC)cc2OC)/C=C/NC(=O)[C@H](CC(C)C)NC1=O ZINC000238783241 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@]3(C)[C@@H]1C[C@]14C2=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]1C[C@H](O)[C@H]34 ZINC000238783640 JD Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@@H]1C(=O)[C@@H]3OC(C)=O ZINC000238783690 JD Annotated Mild O=C(C[C@@H](O)CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000238783736 JD Annotated Anodyne CC/C=C1\C[C@@H]2[C@@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@H](NC)[C@](C)(O)[C@@H]4O)cc3C(=O)N2C1 ZINC000238783925 JD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H](NC)Cc2cc(ccc2OC)/C=C\NC(=O)[C@H]([C@@](C)(O)CC)NC1=O ZINC000238784399 JD Annotated Anodyne CNCCOC(=O)/C=C1\CC[C@@H]2[C@@H]([C@@H](O)C(=O)[C@H]3[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]23C)[C@H]1C ZINC000238785326 JD Annotated Anodyne CC(=O)OCC1=C2[C@H](C[C@]3(C)O[C@@](OC(C)=O)(C[C@@H]3O)/C(C)=C/[C@H]2OC(=O)C=C(C)C)OC1=O ZINC000238785615 JD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](O)[C@@]13O[C@@](O)(C[C@H]2OC(C)=O)C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C ZINC000238786183 JD Annotated Reactive COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1cnc[nH]1)=NO2 ZINC000238786442 JD Annotated Anodyne C=C[C@@](C)(O)CCC1=C(C)C(=O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238786445 JD Annotated Mild COC(=O)O[C@@H]1C=C2C(=C(C)[C@@H]3C[C@@]4(C)C(=O)O[C@H]5O[C@@H](C)C(=O)[C@H]([C@H]13)[C@]54O)CC(=O)OC2(C)C ZINC000238786557 JD Annotated Anodyne O=[N+]([O-])c1ccc(N/N=C\C(C[C@H](O)CO)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000238787601 JD Annotated Mild O=[N+]([O-])c1ccc(N/N=C(\C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H](O)CO)c([N+](=O)[O-])c1 ZINC000238787603 JD Annotated Mild O=[N+]([O-])c1ccc(N/N=C/C(C[C@H](O)CO)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000238787604 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@H]3[C@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/COC(C)=O)COC(C)=O)[C@@H]12 ZINC000238788384 JD Annotated Mild COC(=O)[C@H](O)[C@@H]1[C@@]2(C)C3=C(C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC3)[C@H]3[C@@H](O)C(=O)[C@]1(C)C[C@]32O ZINC000238788424 JD Annotated Anodyne C=C1C(=O)O[C@@]12C[C@@H](OC(=O)C(C)C)[C@@](C)(O)C(=O)CC[C@@H](C)[C@@H](OC(=O)CC(C)C)[C@H]2O ZINC000238788488 JD Annotated Mild COC(=O)[C@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000238788872 JD Annotated Anodyne CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CC[C@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@]3(C)O)[C@@]2(C)[C@H]1OC(C)=O ZINC000238788993 JD Annotated Anodyne CCOC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@]1(O[C@@H](O)CC1(C)C)[C@]2(C)C=O ZINC000238789038 JD Annotated Mild CC(=O)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C)O[C@H](c2ccccc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238789175 JD Annotated Anodyne COc1cc(/C=C\C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)cc2)C(=O)O)cc(OC)c1O ZINC000238789463 JD Annotated Anodyne CC[C@H](/C=C(\C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)C2=C[C@H](O)C[C@H](C[C@@H](O)[C@H](O)C(=O)O1)O2)CO ZINC000238789483 JD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](C)N[C@H]32)n2c1nc1ccccc1c2=O ZINC000238789544 JD Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](O)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000238789627 JD Annotated Mild COCCN(CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)Cc1ccco1 ZINC000247843245 JD Annotated Anodyne COCCN(CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)Cc1ccco1 ZINC000247843254 JD Annotated Anodyne COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@H]([C@@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O ZINC000248140832 JD Annotated Anodyne in-man endogenous COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@H]([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@H]2O)[C@@H]34)ccc1O ZINC000248140834 JD Annotated Anodyne in-man endogenous COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@H]([C@@H]2Oc5cc(O)cc(O)c5C(=O)[C@H]2O)[C@@H]34)ccc1O ZINC000248140836 JD Annotated Anodyne in-man endogenous COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@H]([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O ZINC000248140838 JD Annotated Anodyne in-man endogenous COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C ZINC000002587980 JD Annotated Anodyne Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000002601873 JD Annotated Anodyne Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000002601874 JD Annotated Anodyne NC(=O)C1(N2CCCCC2)CCN(C(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1 ZINC000002975320 JD Annotated Anodyne CN1CCN(CCCNC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@H]24)O3)CC1 ZINC000250422177 JD Annotated Anodyne CN1CCN(CCCNC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@H]24)O3)CC1 ZINC000250422184 JD Annotated Anodyne CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000253476252 JD Annotated Mild COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253481740 JD Annotated Anodyne COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253481741 JD Annotated Anodyne COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253481742 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253634071 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253634072 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000253634073 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000253634074 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253639040 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253639041 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253639042 JD Annotated Anodyne CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@@H](OC(=O)CCCl)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O ZINC000253639046 JD Annotated Reactive CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@H]3CC[C@H]4[C@@H](OC(=O)CCCl)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O ZINC000253639047 JD Annotated Reactive CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@H]3CC[C@H]4[C@@H](OC(=O)CCCl)[C@@]3(C[C@H](O)[C@@]21O)C[C@@]4(C)O ZINC000253639048 JD Annotated Reactive CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@@H](OC(=O)CCCl)[C@@]3(C[C@H](O)[C@@]21O)C[C@@]4(C)O ZINC000253639049 JD Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12)OCc1ccccc1 ZINC000253652305 JD Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000253652310 JD Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12)OCc1ccccc1 ZINC000253652314 JD Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12)OCc1ccccc1 ZINC000253652319 JD Annotated Reactive CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253663467 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253663470 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253663474 JD Annotated Anodyne CCCCCC[C@@H]1CCN(C)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000253664494 JD Annotated Reactive CCCCCC[C@@H]1CCN(C)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000253664499 JD Annotated Reactive CCCCCC[C@@H]1CCN(C)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000253664504 JD Annotated Reactive CCCCCC[C@@H]1CCN(C)[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000253664508 JD Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253664581 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253664583 JD Annotated Mild O=C(O)C[C@H](NC(=O)c1ccc([C@@H]2C[C@H]2C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000253665398 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)c1ccc([C@H]2C[C@H]2C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000253665403 JD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000253671184 JD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@H](OC)C(=O)[C@H](O)[C@H](C)O)C3 ZINC000253671192 JD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@H](C)O)C3 ZINC000253671197 JD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000253672081 JD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000253672086 JD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000253672089 JD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@@H](CSC4CCCCC4)C(=O)O)c(=O)n32)CC1 ZINC000253672093 JD Annotated Anodyne CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@H](C)O)O[C@H](O1)[C@]2(O)[C@]43O ZINC000253683336 JD Annotated Mild in-vitro CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@H](C)O)O[C@H](O1)[C@]2(O)[C@@]43O ZINC000253683343 JD Annotated Mild in-vitro CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@H](C)O)O[C@H](O1)[C@@]2(O)[C@@]43O ZINC000253683350 JD Annotated Mild in-vitro CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C([C@H](C)[C@H](C)O)O[C@H](O1)[C@@]2(O)[C@]43O ZINC000253683358 JD Annotated Mild in-vitro COC(=O)[C@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1 ZINC000253689694 JD Annotated Bother CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000253697668 JD Annotated Reactive CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000253697684 JD Annotated Reactive CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000253697692 JD Annotated Reactive CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000253697703 JD Annotated Reactive C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)C[C@H]2C)C[C@H](N)[C@H]1O ZINC000253853633 JD Annotated Anodyne C[C@@H]1C[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000253853635 JD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)C[C@H]2C)C[C@H](N)[C@@H]1O ZINC000253853637 JD Annotated Anodyne C=CC[N+]1(CC(=O)NCC(=O)NCC(=O)NCC[N@+](C)(CC=C)Cc2ccccc2)CCCCC1 ZINC000253863817 JD Annotated Mild C=CC[N+]1(CC(=O)NCC(=O)NCC(=O)NCC[N@@+](C)(CC=C)Cc2ccccc2)CCCCC1 ZINC000253863819 JD Annotated Mild CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000253915577 JD Annotated Anodyne CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 ZINC000253915579 JD Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000253928628 JD Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000253928634 JD Annotated Anodyne C[C@@H]1[C@@H](NC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CCC[C@H]1C ZINC000253966855 JD Annotated Anodyne C[C@@H]1[C@@H](NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CCC[C@H]1C ZINC000253966857 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](CO)N(C(=O)NC2CCCC2)C3=N1 ZINC000254017686 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](CO)N(C(=O)NC2CCCC2)C3=N1 ZINC000254017694 JD Annotated Anodyne CCc1cc2c(nc1CC)CCN(CCC(C)=NOC[C@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1O)C2 ZINC000254042406 JD Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NOC[C@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@H]3[C@H]1O)C2 ZINC000254042411 JD Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NOC[C@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@H]3[C@@H]1O)C2 ZINC000254042416 JD Annotated Mild CCc1cc2c(nc1CC)CCN(CCC(C)=NOC[C@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2 ZINC000254042421 JD Annotated Mild CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3cc(F)c(O)nc3=O)O[C@@H]12 ZINC000254044427 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(O)nc3=O)O[C@H]12 ZINC000254044434 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3cc(F)c(O)nc3=O)O[C@H]12 ZINC000254044440 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(O)nc3=O)O[C@H]12 ZINC000254045373 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@@H]12 ZINC000254045375 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@H]12 ZINC000254045378 JD Annotated Anodyne CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000254045597 JD Annotated Mild CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000254045602 JD Annotated Mild CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000254045607 JD Annotated Mild CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000254045612 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)C(=NOCc1ccccc1)C[C@H](O)[C@@H]3O ZINC000254045616 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C1=O ZINC000254045620 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]32)C1=O ZINC000254045625 JD Annotated Mild CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C1=O ZINC000254045629 JD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](CO)N(C(=O)NC2CCCCC2)C3=N1 ZINC000254045665 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](CO)N(C(=O)NC2CCCCC2)C3=N1 ZINC000254045668 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3cc(C)c(O)nc3=O)O[C@@H]12 ZINC000254046480 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3cc(C)c(O)nc3=O)O[C@H]12 ZINC000254046485 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(C)c(O)nc3=O)O[C@H]12 ZINC000254046489 JD Annotated Anodyne CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]3(C)O[C@]12[C@H](O)[C@@H]3O ZINC000254077176 JD Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]3(C)O[C@]12[C@H](O)[C@@H]3O ZINC000254077177 JD Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]3(C)O[C@]12[C@H](O)[C@@H]3O ZINC000254077178 JD Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]3(C)O[C@]12[C@H](O)[C@@H]3O ZINC000254077179 JD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254081153 JD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254081158 JD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254081160 JD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254081163 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000254081213 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 ZINC000254081217 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 ZINC000254081220 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000254081222 JD Annotated Mild CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]12 ZINC000254102245 JD Annotated Reactive CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]12 ZINC000254102248 JD Annotated Reactive CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000254102250 JD Annotated Reactive CSc1nc(O)c(/N=C(\C)C(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000254127763 JD Annotated Mild CSc1nc(O)c(/N=C(\C)C(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1 ZINC000254127767 JD Annotated Mild CSc1nc(O)c(/N=C(\C)C(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000254127771 JD Annotated Mild CCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000254141664 JD Annotated Reactive CCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H]1O ZINC000254141669 JD Annotated Reactive CCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H]1O ZINC000254141674 JD Annotated Reactive CCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H]1O ZINC000254141677 JD Annotated Reactive Cc1ccc2c(O)c3c(cc2c1)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000254143368 JD Annotated Clean COC(=O)Cn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21 ZINC000254352814 JD Annotated Anodyne CCOCCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2cc(OC)ccc21 ZINC000254478554 JD Annotated Anodyne COc1ccc(CCN2C(=NC(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000254481728 JD Annotated Mild COc1ccc(CCN2C(=NC(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000254481729 JD Annotated Mild COc1ccc(CCN2C(=NC(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000254481730 JD Annotated Mild COc1ccc(CCN2C(=NC(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000254481731 JD Annotated Mild CCOC(=O)c1sc(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n(C)c1C ZINC000254503828 JD Annotated Anodyne COC(=O)Cn1c(=NC(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254751307 JD Annotated Anodyne COCCn1c(=NC(=O)c2cc3ccccc3oc2=O)sc2cc(S(N)(=O)=O)ccc21 ZINC000254761301 JD Annotated Anodyne COc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CSC1=NCCS1 ZINC000254765265 JD Annotated Reactive aggregator CCOC(=O)N1CCN(C(=O)CSCC(=O)N=c2sc3cc(OC)ccc3n2C)CC1 ZINC000254765415 JD Annotated Anodyne CCOC(=O)Cn1c(=NC(=O)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254766350 JD Annotated Anodyne CCOC(=O)Cn1c(=NC(=O)[C@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254766355 JD Annotated Anodyne COC(=O)c1ccc([C@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1 ZINC000025778075 JD Annotated Anodyne COC(=O)c1ccc([C@@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1 ZINC000025778078 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025980894 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025980902 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025982808 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025982817 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000025983098 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000025983109 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@H]3CC[C@@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025983387 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@H]3CC[C@@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000025983397 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1)[C@@H]1C[C@H]31 ZINC000025983939 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1)[C@@H]1C[C@H]31 ZINC000025983948 JD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 ZINC000255192298 JD Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@]3(C)[C@@H]1C[C@]14C2=CO[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]1C[C@H](O)[C@H]34 ZINC000255192424 JD Annotated Anodyne C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@H](O)[C@H]1[C@@H](O)[C@@H]73 ZINC000255193010 JD Annotated Mild C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@H](O)[C@@]31C ZINC000255193415 JD Annotated Mild CCC/C=C(\C)[C@H](O)[C@H]1C(=O)O[C@@]2(C)[C@@H](O)C[C@H]3C(=CO[C@@]4([C@@]56O[C@]5(C)CC=C[C@H]6O)O[C@@H]34)[C@@H]12 ZINC000255193446 JD Annotated Anodyne CO[C@H]1[C@@H]2[C@H]3[C@H](OC(C)=O)[C@H](OC)[C@H](OC)[CH][C@@H]3C[C@@H](C)[C@@H](C)[C@H](O)[C@@H]2[CH][C@H]2OCO[C@@H]12 ZINC000255196376 JD Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](O)[C@@H]2[C@H](C)[C@@H](O)C=C[C@@]2(C)[C@@H]1OC(C)=O ZINC000255200167 JD Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H]([C@H]5C[C@@H]6[C@H](O5)[C@@H](O)CC[C@@]64C)[C@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O ZINC000255200666 JD Annotated Anodyne C[C@@H]1C(=O)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@@H]2CC[C@@H]1C3 ZINC000255204269 JD Annotated Anodyne C=C1C[C@@]23C[C@@H]1CC[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]3C=O ZINC000255204657 JD Annotated Mild CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C[C@H]1O ZINC000255204712 JD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@H]3CC[C@]2(O)C[C@H]1O ZINC000255204713 JD Annotated Anodyne C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@H]73 ZINC000255204720 JD Annotated Mild C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@H]73 ZINC000255204721 JD Annotated Mild COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000255204852 JD Annotated Mild COC1=C[C@@H](C)[C@@H]2C[C@@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000255204855 JD Annotated Mild C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000255205385 JD Annotated Mild CO[C@@H]1[C@H](OC)[C@H](OC)[CH][C@H]2C(=O)[C@@H](C)[C@H](C)[C@H](OC(C)=O)[C@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@@H]3[C@@H]12 ZINC000255205484 JD Annotated Anodyne CC(C)C[C@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C)[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1[C@@H](O)[C@@H]3O ZINC000255205580 JD Annotated Anodyne C[C@H]1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1C3 ZINC000255207225 JD Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(O)[C@H]4CC[C@@]32C)C1 ZINC000255207304 JD Annotated Anodyne CO[C@H]1C[C@]23OCO[C@@]24[C@@H](OC(C)=O)[C@@H]2[C@@]5(C)C=N[C@H]4[C@]2([C@@H](OC)CC5)[C@@H]2C[C@H]1[C@H](OC)[C@@H]23 ZINC000255207439 JD Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC(C)=O ZINC000255207485 JD Annotated Anodyne CCOC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000255207740 JD Annotated Anodyne C[C@H]1C[C@H](C)[C@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@H](C)C(=O)O[C@H]([C@H](C)O)[C@@H](C)/C=C/C1=O ZINC000255208574 JD Annotated Mild C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)(CC[C@@H]21)[C@](C)(O)C3 ZINC000255208951 JD Annotated Anodyne CC(=O)OC[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 ZINC000255210418 JD Annotated Anodyne C=C1[C@@H]2CC[C@@]3(O)[C@@]4(C)[C@H](C[C@H](O)[C@]3(C2)[C@@H]1O)[C@](C)(C(=O)OC)CC[C@H]4OC(=O)[C@@]1(C)O[C@H]1C ZINC000255211534 JD Annotated Mild C/C=C1\[C@@H]2[C@@H](C(C)C)[C@H](O)[C@]34N(C)CC[C@]3(c3ccccc3N4C)[C@@]2(C(=O)O)[C@H](O)O[C@H]1O ZINC000255213323 JD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](O)[C@@H]2O ZINC000255214135 JD Annotated Reactive CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21CO ZINC000255214842 JD Annotated Anodyne CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000255216386 JD Annotated Anodyne CCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@@H]1O[C@@]12C ZINC000255218183 JD Annotated Anodyne C[C@@]12CC(=O)[C@@H]3[C@@]45CO[C@@H](O)[C@@](C)([C@H](O)C[C@@H]4O)[C@@H]5C[C@@H](O)[C@@]3(C)[C@]13O[C@@H]3C[C@H]2c1ccoc1 ZINC000255218338 JD Annotated Anodyne C=C1C[C@H](O)[C@@H]2C(C)(C)[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 ZINC000255218368 JD Annotated Mild C=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@@H]5OCCC(C)C)[C@@]3([C@@H]1O)[C@@H]2O ZINC000255218973 JD Annotated Mild CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@]23O[C@H]13 ZINC000255219093 JD Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@]3(O)C[C@@H](O)[C@@H]1[C@]2(C)O ZINC000255219259 JD Annotated Anodyne C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O ZINC000255219324 JD Annotated Anodyne C[C@@]12CCC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 ZINC000255219539 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O)C[C@@]2(O)CC[C@@H]3[C@@H]4[C@@H](C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]35O)O[C@@H](O)[C@]412 ZINC000255219620 JD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H](C)O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@H]12 ZINC000255220721 JD Annotated Anodyne C=C1C[C@]23CC[C@H]4C(C)(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]4(C)[C@H]2CC[C@@]1(O)C3 ZINC000255220828 JD 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](O)CC[C@]2(C)[C@H]1CC/C(C)=C/CO ZINC000255220866 JD Annotated Mild C[C@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C ZINC000255221591 JD Annotated Mild C[C@@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C ZINC000255221592 JD Annotated Mild C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255221593 JD Annotated Mild C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255221594 JD Annotated Mild C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]2CC[C@@]1(C)O ZINC000255221808 JD Annotated Mild CO[C@H]1C[C@@]2(OC)[C@H]3[C@@H](OC(C)=O)[C@@H]1C[C@H]3[C@@]13C(=O)CC[C@@]4(C)CN[C@@H]1[C@]2(OC)[C@H](OC(C)=O)[C@@H]34 ZINC000255222620 JD Annotated Anodyne C=C1[C@@H](O)C[C@H]2C(C)(C)[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 ZINC000255222994 JD Annotated Mild CC1(C)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@H](O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC3=CC[C@H]12 ZINC000255224014 JD Annotated Anodyne CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(CO)[C@@]3(O)[C@H](O)C[C@@]21C ZINC000255224037 JD Annotated Anodyne C=C1C[C@H](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(C)=C/CO ZINC000255225419 JD Annotated Mild CC(=O)O[C@H]1C[C@@H](O)[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](O)C[C@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000255226862 JD Annotated Mild CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000255227168 JD Annotated Reactive CC(=O)O[C@@H]1C[C@@]2(O)CC[C@@H]3[C@H]([C@@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)C[C@@H]1O ZINC000255229818 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(O)CC[C@H]3[C@H]([C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)C[C@@H]1O ZINC000255229821 JD Annotated Anodyne C[C@H]1C(=O)O[C@@H]([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@H]32)[C@@H]1C ZINC000255235659 JD Annotated Mild in-vitro biogenic C[C@H]1C(=O)O[C@@H]([C@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@H]32)[C@@H]1C ZINC000255235660 JD Annotated Mild CC(=O)O[C@@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C[C@@](C)(O)[C@H](OC(C)=O)CC[C@]3(C)O)[C@@H]2[C@]2(C)O[C@H]12 ZINC000255235690 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34O)[C@]23O[C@H]13 ZINC000255235924 JD Annotated Anodyne CC[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255243711 JD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@]2(C)CC[C@H](O)[C@@]34CO[C@@]5(O)C[C@H]6[C@@H](OC(C)=O)[C@]32[C@]1(C6(C)C)[C@]54C ZINC000255244610 JD Annotated Anodyne C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000255244675 JD Annotated Mild CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C ZINC000255246020 JD Annotated Mild CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255246023 JD Annotated Mild CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255246027 JD Annotated Mild CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@]12C ZINC000255246028 JD Annotated Mild CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255246032 JD Annotated Mild CC(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@@]2(C)C(=O)CC/C(C)=C\[C@H]3OC(=O)[C@@H](C)[C@]3(O)[C@H](OC(C)=O)[C@@H]2[C@@H]1C ZINC000255249369 JD Annotated Anodyne C[C@H](CO)[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]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255250591 JD Annotated Anodyne C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)C(C)C)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](OC(C)=O)[C@H]1[C@@H](O)[C@@H]73 ZINC000255254569 JD Annotated Mild CO[C@@H]1C[C@H](OC)[C@H](O[C@H]2C[C@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255255331 JD Annotated Anodyne CO[C@@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255255333 JD Annotated Anodyne CO[C@@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255255335 JD Annotated Anodyne CC1(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12 ZINC000255256507 JD Annotated Anodyne CC1(C)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@H](O)CO)C=C3CC[C@H]12 ZINC000255256509 JD Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000255256547 JD Annotated Anodyne CCN1C[C@@]2(C)CC[C@H](O)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000255258755 JD Annotated Anodyne C[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 ZINC000255259170 JD Annotated Mild CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000255259349 JD Annotated Anodyne C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@@H]1O ZINC000255259532 JD Annotated Mild CC(=O)O[C@@H]1C[C@]2(O)[C@@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@]23O)[C@]2(C)C1=C[C@@H](O)[C@@H]1O[C@@H]12 ZINC000255259746 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@@]3(C)[C@H](c4ccc(=O)oc4)CC[C@]32O)[C@]2(C)C1=C[C@@H](O)[C@@H]1O[C@@H]12 ZINC000255259747 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000255260792 JD Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3C[C@H]4C/C=C\C(=O)NCC[C@H](O)[C@H]5NC(O)=C(C(=O)/C=C/[C@@H]4C[C@@H]23)C5=O)[C@@H]2O[C@H]12 ZINC000255261254 JD Annotated Mild C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255262173 JD Annotated Anodyne C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255262174 JD Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3C(=O)[C@@H](O)[C@]4(C)[C@@H](C5=COCC=C5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000255262214 JD Annotated Mild C/C(=C/CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO ZINC000255262496 JD Annotated Anodyne COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@H]4[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000255262780 JD 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 ZINC000255263350 JD Annotated Mild C=C1[C@H](O)[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 ZINC000255263351 JD 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 ZINC000255263352 JD Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@]3(C)[C@@H]1C[C@]14C2=CO[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]1C[C@H](O)[C@H]34 ZINC000255265114 JD Annotated Anodyne COC[C@@]12C=N[C@H]3[C@]4([C@@H](OC)CC1)[C@@H]1C[C@@H]5[C@@H](OC)C[C@@](OC)([C@H]1[C@H]5OC(C)=O)[C@@]3(O)[C@@H](OC)[C@H]24 ZINC000255265132 JD Annotated Anodyne C=C1[C@@H](O)/C=C/[C@H]2[C@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000255269325 JD Annotated Reactive C=C1CC[C@H]2[C@@](C)(CO)C[C@H](O)C[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 ZINC000255269854 JD Annotated Mild CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(CO)[C@@]3(O)[C@H](O)C[C@@]21C ZINC000255270564 JD Annotated Anodyne C=C[C@@](C)(O)CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]12C ZINC000255271932 JD Annotated Mild C=C[C@@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]12C ZINC000255271933 JD Annotated Mild C[C@H]([C@@H]1O[C@@H]1[C@H](C)C(C)(C)O)[C@H]1[C@@H](O)C[C@]2(O)C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)[C@H](O)[C@]12C ZINC000255272353 JD Annotated Anodyne C=C1[C@H]2CC[C@@H]3[C@@]4(C)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(C)(C)[C@@H]4CC[C@@]3(C2)[C@@H]1O ZINC000255272646 JD Annotated Mild C=C1[C@H]2CC[C@@H]3[C@@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(C)(C)[C@@H]4CC[C@@]3(C2)[C@H]1O ZINC000255272647 JD Annotated Mild CN[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)[C@@H]1O ZINC000255272929 JD Annotated Mild C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@]3(O)[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@H]3O ZINC000255272959 JD Annotated Anodyne C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272968 JD Annotated Mild C=C[C@](C)(CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272969 JD Annotated Mild C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272970 JD Annotated Mild C=C[C@](C)(CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272971 JD Annotated Mild CC1(C)[C@H]2CCC3=C[C@@](C)([C@H](CO)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@H]3[C@]2(C)CC[C@H]1O ZINC000255273004 JD Annotated Anodyne CO[C@@H]1[C@@H](CO)O[C@@H](OC[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]1O ZINC000255273157 JD Annotated Anodyne CO[C@@H]1[C@@H](CO)O[C@@H](OC[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]1O ZINC000255273158 JD Annotated Anodyne C=C1[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]4O[C@]4(C)[C@@H]3[C@@H](O)[C@]3(O2)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000255273268 JD Annotated Reactive CC(=O)O[C@@H]1C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@H]2[C@@H](O)[C@H]1O ZINC000255273378 JD Annotated Anodyne COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](CC(=O)O)[C@@H](O)[C@@H]2[C@H]1O ZINC000255274274 JD Annotated Anodyne CC(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000255274294 JD Annotated Anodyne CC(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000255274295 JD Annotated Anodyne C=C1C[C@@H]2OC(=O)[C@@]3(C)CCC[C@](C)([C@H]1CC/C(C)=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]23 ZINC000255276146 JD Annotated Mild C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]31C ZINC000255277272 JD Annotated Mild C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]21O ZINC000255278419 JD Annotated Anodyne C[C@H](CO)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@]12C ZINC000255278422 JD Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@@H]4C[C@H](O)O[C@@H]4O3)[C@@H]1CC[C@H](O)[C@]21CO1 ZINC000255278857 JD Annotated Anodyne C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255280465 JD Annotated Reactive CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255281179 JD Annotated Anodyne CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255281181 JD Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](C5=COCC=C5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000255282286 JD Annotated Mild CC1(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 ZINC000255283470 JD Annotated Anodyne CCN1C[C@@H]2CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000255285123 JD Annotated Anodyne CO[C@H]1[C@@H]2[C@@H]3[C@H]([CH][C@@H](OC)[C@@H](OC)[C@H]3OC)[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2[CH][C@@H]2OCO[C@H]21 ZINC000255285128 JD Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@H]2C=C[C@H]3C(=O)[C@@](C)(O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000255285676 JD Annotated Reactive CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000255286583 JD Annotated Anodyne CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000255286584 JD Annotated Anodyne CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000255286585 JD Annotated Anodyne CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO ZINC000255286586 JD Annotated Anodyne C[C@@H]1C(=O)O[C@H]([C@@H](O)[C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@H]2C(=O)C[C@@H]2[C@@H]3CC=C3C=CCC(=O)[C@]32C)[C@H]1C ZINC000255286708 JD Annotated Anodyne CO[C@H]1C[C@@]2(OC)[C@H]3[C@@H](OC)[C@@H]1C[C@H]3[C@@]13[C@@H](OC)C[C@@H](O)[C@@]4(C)C=N[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@H]34 ZINC000255286779 JD Annotated Anodyne CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](c5ccoc5)CC(=O)[C@H]43)[C@@]2(CO)[C@@H](O)C[C@H]1O ZINC000255287219 JD Annotated Anodyne CO[C@@H]1[CH][C@@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@@H]1OC ZINC000255287605 JD Annotated Anodyne COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C(Cc3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@H]1O ZINC000257370892 JD Annotated Anodyne COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C(Cc3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@H](O)[C@H]1O ZINC000257370893 JD Annotated Anodyne COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C(Cc3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O ZINC000257370894 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000257383249 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000257383250 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000257383251 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000257393659 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000257393660 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000257393661 JD Annotated Anodyne CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 ZINC000257393662 JD Annotated Anodyne C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)O[C@@]1(C)[C@@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C ZINC000257407351 JD Annotated Mild C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)O[C@@]1(C)[C@H](O)C1=C(C)[C@]2(C=CC(=O)OC2(C)C)CC[C@]13C ZINC000257407352 JD Annotated Mild C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)O[C@@]1(C)[C@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C ZINC000257407353 JD Annotated Mild C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)O[C@@]1(C)[C@@H](O)C1=C(C)[C@]2(C=CC(=O)OC2(C)C)CC[C@]13C ZINC000257407354 JD Annotated Mild CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000257429222 JD Annotated Anodyne CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000257429223 JD Annotated Anodyne CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000257429224 JD Annotated Anodyne CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000257429225 JD Annotated Anodyne CC1(C)C(=O)[C@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@]2(C)OC(=O)C[C@@H]12 ZINC000257438011 JD Annotated Anodyne CC1(C)C(=O)[C@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 ZINC000257438012 JD Annotated Anodyne CC1(C)C(=O)[C@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)C[C@H]12 ZINC000257438013 JD Annotated Anodyne CC1(C)C(=O)[C@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@]2(C)OC(=O)C[C@H]12 ZINC000257438014 JD Annotated Anodyne COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000257470862 JD Annotated Anodyne COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000257470863 JD Annotated Anodyne COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000257470864 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@@]1(C)O[C@@H]21 ZINC000257561671 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@@]1(C)O[C@H]21 ZINC000257561672 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@H]21 ZINC000257561673 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@@H]21 ZINC000257561674 JD Annotated Mild O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000258021247 JD Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000258021273 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2[C@@H]2C=C[C@@H]32)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000258021295 JD Annotated Anodyne C[C@H](NC(=O)[C@@H](C)NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)OC(C)(C)C ZINC000026020340 JD Annotated Bother C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000026020347 JD Annotated Bother C[C@@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@H](C)C(=O)OC(C)(C)C ZINC000026020354 JD Annotated Bother C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@H](C)C(=O)OC(C)(C)C ZINC000026020361 JD Annotated Bother O=C(O)C[C@@H](NC(=O)c1ccc(/C=C/C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000026151078 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)c1ccc(/C=C/C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000026151085 JD Annotated Anodyne O=C(O)C[C@@H](NC(=O)c1ccc([C@H]2C[C@@H]2C(=O)N=C2NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000026165697 JD Annotated Mild O=C(O)C[C@H](NC(=O)c1ccc([C@H]2C[C@@H]2C(=O)N=C2NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000026165702 JD Annotated Mild Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)cc1 ZINC000026167153 JD Annotated Mild N/C(=N\N1CCOCC1)c1ccc(N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1 ZINC000026174204 JD Annotated Mild O=C(CN1C(=O)[C@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O)OCc1ccccc1 ZINC000026183468 JD Annotated Anodyne O=C(CN1C(=O)[C@@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O)OCc1ccccc1 ZINC000026183473 JD Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC[C@@H](N)CS ZINC000026186498 JD Annotated Mild O=P(O)(O)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12 ZINC000026188039 JD Annotated Mild CCCCCC[C@@H]1CCN(C)[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026285643 JD Annotated Reactive CCCCCC[C@@H]1CCN(C)[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026285650 JD Annotated Reactive C[C@H](C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288297 JD Annotated Anodyne C[C@@H](C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288302 JD Annotated Anodyne C[C@H](C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288306 JD Annotated Anodyne C[C@@H](C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288310 JD Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)NCC)cc2)=NO1)C(=O)O ZINC000026290340 JD Annotated Anodyne CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026295486 JD Annotated Reactive CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026295492 JD Annotated Reactive CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026295496 JD Annotated Reactive CCCCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026295499 JD Annotated Reactive CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026375787 JD Annotated Reactive CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026375789 JD Annotated Reactive CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026375791 JD Annotated Reactive CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026375793 JD Annotated Reactive O=C(O)CCS(=O)(=O)CN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O ZINC000026376352 JD Annotated Anodyne O=C(O)CCS(=O)(=O)CN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O ZINC000026376354 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026389453 JD Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(Cc3ccccc3)c2=O)CC1 ZINC000026390715 JD Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(C(C)(C)C)c2=O)CC1 ZINC000026390911 JD Annotated Anodyne CCOC(=O)[C@@H](C)n1nnn(CCN2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026392194 JD Annotated Anodyne CCOC(=O)[C@H](C)n1nnn(CCN2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026392197 JD Annotated Anodyne C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O ZINC000026394815 JD Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026400419 JD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026400422 JD Annotated Clean C[C@@H]1C[C@@H](N)C[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000026401969 JD Annotated Clean C[C@H]1C[C@@H](N)C[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000026401972 JD Annotated Clean C[C@@H]1C[C@H](N)C[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000026401976 JD Annotated Clean C[C@H]1C[C@H](N)C[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000026401980 JD Annotated Clean CO[C@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000026401984 JD Annotated Clean CO[C@@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000026401986 JD Annotated Clean CO[C@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C ZINC000026401990 JD Annotated Clean CO[C@@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C ZINC000026401994 JD Annotated Clean Cc1nnc(SC[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)s1 ZINC000026466855 JD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@@](C)(O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026473258 JD Annotated Clean CNC(=O)c1cccnc1SC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000026477898 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ncccc4O)C3)[C@H](C)[C@H]12 ZINC000026477907 JD Annotated Anodyne CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(/C(N)=N/C(=O)C(C)C)cc3)C(=O)O2)CC1 ZINC000026478614 JD Annotated Mild COC(=O)/N=C(/N)c1ccc(N2C[C@@H](CN3CCN(CC(=O)OC(C)(C)C)CC3)OC2=O)cc1 ZINC000026481688 JD Annotated Mild COC(=O)/N=C(/N)c1ccc(N2C[C@H](CN3CCN(CC(=O)OC(C)(C)C)CC3)OC2=O)cc1 ZINC000026481694 JD Annotated Mild Cc1ccnc(SC[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)n1 ZINC000026486497 JD Annotated Anodyne CCOC(=O)CCN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026488279 JD Annotated Anodyne CCOC(=O)CCN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026488285 JD Annotated Anodyne N/C(=N/C(=O)c1ccccc1)c1ccc(N2C[C@@H](CN3CCN(CC(=O)O)CC3)OC2=O)cc1 ZINC000026489392 JD Annotated Mild CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccco4)cc3)C(=O)O2)CC1 ZINC000026492384 JD Annotated Anodyne CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccco4)cc3)C(=O)O2)CC1 ZINC000026492389 JD Annotated Anodyne C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)[C@@H](C)O)c1nc(C(=O)O)cs1 ZINC000026492739 JD Annotated Anodyne CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)OCC)cc3)C(=O)O2)CC1 ZINC000026493024 JD Annotated Anodyne CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O ZINC000261084053 JD Annotated Mild N#C[C@H](Cc1ccc(N2[C@H]3CC[C@H]2CN([C@H]2CCOC2)C3)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261084076 JD Annotated Mild N#C[C@H](Cc1ccc(N2CC[C@@H]3CN([C@@H]4CCOC4)C[C@H]32)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261098316 JD Annotated Mild N#C[C@H](Cc1ccc(N2CC[C@@H]3CN([C@H]4CCOC4)C[C@H]32)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261098317 JD Annotated Mild N#C[C@H](Cc1ccc(N2CC[C@@H]3CN([C@H]4CCOC4)C[C@@H]32)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261098318 JD Annotated Mild COc1ncc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4CF)c(C(N)=O)cnn3c2)cn1 ZINC000261103166 JD Annotated Mild N#C[C@H](Cc1ccc(N2C[C@@H]3CCN([C@H]4CCOC4)[C@@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261106338 JD Annotated Mild N#C[C@H](Cc1ccc(N2C[C@@H]3CCN([C@@H]4CCOC4)[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261106341 JD Annotated Mild N#C[C@H](Cc1ccc(N2C[C@@H]3CCN([C@H]4CCOC4)[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000261106347 JD Annotated Mild O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2[C@@H]2C[C@@H]32)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000261121351 JD Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000261121352 JD Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000261121353 JD Annotated Anodyne C[C@H](CO)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@@]4(C)[C@H]3CC[C@@]12C ZINC000261121907 JD Annotated Mild CO[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C#N)cc3)cc12 ZINC000261128482 JD Annotated Mild CC[C@@H]1CN(C(=O)[C@H](C)O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(OC)c3)cc12 ZINC000261130698 JD Annotated Anodyne CNC(=O)c1ccc(-c2cc3c(N[C@@H]4CN(C(=O)OC)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1 ZINC000261145740 JD Annotated Anodyne CCOc1ncc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4CF)c(C(N)=O)cnn3c2)cn1 ZINC000261154302 JD Annotated Mild [C-]#[N+]c1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 ZINC000261160602 JD Annotated Anodyne COc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)nn2)cn1 ZINC000261180217 JD Annotated Mild C[C@@H]1[C@H]2CN(C(=O)C(C)(C)O)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12 ZINC000261189948 JD Annotated Anodyne [C-]#[N+]c1cn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)nc1N ZINC000261192773 JD Annotated Anodyne C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000261494679 JD Annotated Bother in-man C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000261494680 JD Annotated Bother in-man C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000261494681 JD Annotated Bother in-man C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000261494682 JD Annotated Bother in-man Cc1cnc(/C(O)=N/CCc2ccc(S(=O)(=O)N/C(O)=N/[C@@H]3CC[C@@H](O)CC3)cc2)cn1 ZINC000261494683 JD Annotated Mild in-man CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@@H](NC(=O)c2nccnc2C(=O)O)CC1 ZINC000261527188 JD Annotated Reactive in-vivo CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(Cl)cc3)nn2)[C@@H](C(=O)OC)C1 ZINC000263590680 JD Annotated Anodyne CCCCN1CCS(=O)(=O)N(Cc2cn(Cc3cccc(Cl)c3)nn2)[C@@H](C(=O)OC)C1 ZINC000263590778 JD Annotated Anodyne CCOC(=O)c1ccc(N=c2sc(C(=O)OC)cc(=O)n2CCCN2CCOCC2)cc1 ZINC000263591672 JD Annotated Anodyne O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])C=C[C@H]2O1 ZINC000263592135 JD Annotated Bother O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1C=C[C@@]2(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])O1 ZINC000263592136 JD Annotated Bother CC1(C)O[C@@H]2O[C@H](C(=O)NN/C=C3\C=C(Br)C=CC3=O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 ZINC000263592236 JD Annotated Reactive CC1(C)O[C@@H]2O[C@H](C(=O)NN/C=C3\C=C(Br)C=CC3=O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000263592237 JD Annotated Reactive CC1(C)O[C@@H]2O[C@H](C(=O)NN/C=C3\C=C(Br)C=CC3=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000263592238 JD Annotated Reactive C[C@@H]1N[C@H](N)CC[C@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O ZINC000263620759 JD Annotated Anodyne in-vitro C[C@@H]1N[C@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O ZINC000263620760 JD Annotated Anodyne in-vitro C[C@@H]1N[C@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@@H]1O ZINC000263620761 JD Annotated Anodyne in-vitro C[C@@H]1N[C@H](N)CC[C@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@@H]1O ZINC000263620762 JD Annotated Anodyne in-vitro O=C(NO)c1c(S(=O)(=O)N2CCC(OCc3ccc4c(c3)OCO4)CC2)ccc2c1OCO2 ZINC000026503364 JD Annotated Anodyne CCCCNC(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2)C(=O)O ZINC000026567080 JD Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)OCc3ccc(C(C)(C)C)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12 ZINC000026568869 JD Annotated Anodyne CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O ZINC000026576636 JD Annotated Anodyne O=C(O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCCNC3)cc1OCC(=O)O ZINC000026577081 JD Annotated Anodyne Cc1c(C(=O)NCC(=O)c2ccc(OCC(=O)O)c(OCC(=O)O)c2)sc2c1CNCC2 ZINC000026577549 JD Annotated Anodyne COC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCCN(C)C)s3)[nH]c2=O)cc1 ZINC000026578237 JD Annotated Anodyne O=C(O)CCC(=O)O[C@@H](CC#CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cn1ccnc1[N+](=O)[O-] ZINC000026578901 JD Annotated Mild O=C(O)CCC(=O)O[C@H](CC#CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cn1ccnc1[N+](=O)[O-] ZINC000026578902 JD Annotated Mild CC(C)COC(=O)N[C@@H](CNC(=O)[C@@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O ZINC000026579894 JD Annotated Anodyne CC(C)COC(=O)N[C@@H](CNC(=O)[C@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O ZINC000026579895 JD Annotated Anodyne COc1cc(C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)on1 ZINC000026638246 JD Annotated Anodyne N=C(NCCCO)c1ccc(N2CCCN(c3ccc(/C(N)=N/CCCO)cc3)CC2)cc1 ZINC000026638269 JD Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(OCCF)no4)CC3)c(F)c2)C(=O)O1 ZINC000026642158 JD Annotated Anodyne CC(=O)Nc1ccc([C@@H](O)CN2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026646533 JD Annotated Anodyne CC(=O)Nc1ccc([C@H](O)CN2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026646538 JD Annotated Anodyne CC(C)N1C=N[C@H]2/C(=N/Cc3ccc(C4=CC(=S)CC=C4)cc3)NC(N(CCO)CCO)=N[C@@H]21 ZINC000026647396 JD Annotated Mild CC(C)N1C=N[C@@H]2/C(=N/Cc3ccc(C4=CC(=S)CC=C4)cc3)NC(N(CCO)CCO)=N[C@@H]21 ZINC000026647401 JD Annotated Mild CC(C)N1C=N[C@H]2/C(=N/Cc3ccc(C4=CC(=S)CC=C4)cc3)NC(N(CCO)CCO)=N[C@H]21 ZINC000026647406 JD Annotated Mild CC(C)N1C=N[C@@H]2/C(=N/Cc3ccc(C4=CC(=S)CC=C4)cc3)NC(N(CCO)CCO)=N[C@H]21 ZINC000026647412 JD Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1 ZINC000026649894 JD Annotated Mild COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CC(=O)N(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O ZINC000026659302 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3O ZINC000026659314 JD Annotated Anodyne in-vitro biogenic COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000026661547 JD Annotated Anodyne COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000026663085 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@]43C#N ZINC000026667282 JD Annotated Mild CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026669428 JD Annotated Clean CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026669433 JD Annotated Clean CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026669438 JD Annotated Clean CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026669443 JD Annotated Clean COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000026670768 JD Annotated Anodyne CCCS(=O)(=O)N[C@H]1CO[C@@H](C/C=C/C(=O)OCCCCCCCCC(=O)OC)[C@H](O)[C@@H]1O ZINC000026671647 JD Annotated Anodyne C[C@@H]1C[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026672538 JD Annotated Anodyne C[C@H]1C[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026672542 JD Annotated Anodyne C[C@@H]1C[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026672547 JD Annotated Anodyne C[C@H]1C[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026672551 JD Annotated Anodyne O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C2CCCCC2)NC(=O)CN1 ZINC000026673455 JD Annotated Anodyne COC(=O)c1cc(/C=C/[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)on1 ZINC000026673922 JD Annotated Anodyne CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026674229 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026674232 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026674235 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026674238 JD Annotated Clean C[C@@H]1C[C@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026674260 JD Annotated Anodyne C[C@H]1C[C@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026674265 JD Annotated Anodyne C[C@@H]1C[C@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026674268 JD Annotated Anodyne C[C@H]1C[C@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000026674271 JD Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026718121 JD Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026718125 JD Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026718130 JD Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000026718134 JD Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1 ZINC000026733225 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1 ZINC000026733229 JD Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1 ZINC000026733233 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1 ZINC000026733237 JD Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735106 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735110 JD Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735114 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735118 JD Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn([C@H]3C[C@H](O)[C@@H](O)O3)c2n1 ZINC000026741410 JD Annotated Anodyne COC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1c1cccc(OC)c1 ZINC000026742509 JD Annotated Anodyne COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1C ZINC000026825257 JD Annotated Anodyne COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1C ZINC000026825262 JD Annotated Anodyne COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1C ZINC000026825266 JD Annotated Anodyne COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1C ZINC000026825271 JD Annotated Anodyne O=C(O)c1cn(CCO)c2c(OC(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O ZINC000026834570 JD Annotated Anodyne CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCn1c(=O)oc2ccccc21 ZINC000026837437 JD Annotated Anodyne COC(=O)COc1ccc(C(=O)CN(C)C(=O)c2ccc(C(=N)NO)cc2)cc1OCC(=O)OC ZINC000026842953 JD Annotated Anodyne COCCN1Cc2cc(C(=O)N(C)Cc3nc4ncccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O ZINC000026851416 JD Annotated Anodyne CN(Cc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 ZINC000026935479 JD Annotated Bother CN(Cc1nc2cc3c(cc2[nH]1)OCO3)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 ZINC000026938551 JD Annotated Anodyne CN(Cc1nc2c([N+](=O)[O-])cccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 ZINC000026940675 JD Annotated Bother CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(/C=C/C(=O)OC)cn3-c2nccs2)C[C@@H]1OC ZINC000026951752 JD Annotated Anodyne CC(=O)N(O)CCCCCNC(=O)c1cccc(C(=O)NCCCCCN(O)C(C)=O)n1 ZINC000026976001 JD Annotated Anodyne CC(C)=C[C@@H]1NC(=O)OC/C=C/c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O ZINC000027094224 JD Annotated Anodyne C=CCn1c(=O)n([C@@H]2CN(C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000027107279 JD Annotated Mild C=CCn1c(=O)n([C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000027107282 JD Annotated Mild C/C(=C\c1ncc(-c2ncc([N+](=O)[O-])n2C)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027188504 JD Annotated Bother C[C@H](O)[C@H]1C(=O)[C@H]2C(C(=O)O)=C(S[C@@H]3CN[C@@H]([C@@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@H]12 ZINC000027212638 JD Annotated Anodyne C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@@H]3CN[C@@H]([C@@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@@H]21 ZINC000027212642 JD Annotated Anodyne C[C@H](O)[C@H]1C(=O)[C@H]2C(C(=O)O)=C(S[C@H]3CN[C@@H]([C@@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@H]12 ZINC000027212646 JD Annotated Anodyne C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@H]3CN[C@@H]([C@@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@@H]21 ZINC000027212650 JD Annotated Anodyne O=C(NC[C@@H](C(=O)O)S(=O)(=O)c1ccccc1)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1 ZINC000027300310 JD Annotated Anodyne CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(CN4CCN(C)CC4)n3)[C@@H]21 ZINC000027309091 JD Annotated Anodyne Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 ZINC000027316757 JD Annotated Mild O=C([C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 ZINC000027409285 JD Annotated Anodyne O=C([C@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027416055 JD Annotated Anodyne investigational O=C(CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 ZINC000027417979 JD Annotated Anodyne O=C(OC[C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027419243 JD Annotated Anodyne CC(C)C[C@H](NC(=O)c1cccn1C(=O)c1cc(NC(=O)[C@@H](N)CCC(=O)O)ccc1O)C(=O)O ZINC000027419583 JD Annotated Anodyne CC(C)C[C@H](NC(=O)c1cccn1C(=O)c1cc(NC(=O)[C@H](N)CCC(=O)O)ccc1O)C(=O)O ZINC000027419588 JD Annotated Anodyne O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027421210 JD Annotated Anodyne Cc1cc(OC[C@H]2CN(c3cc(F)c(C4=CCN(C(=O)[C@@H](O)CO)CC4)c(F)c3)C(=O)O2)on1 ZINC000027421975 JD Annotated Anodyne Nc1nc(C[C@@H]2O[C@H](COC/C=C/c3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027439674 JD Annotated Anodyne CC(C)Nc1ccnc(N2CCN(C(=O)[C@@H]3Cc4cc(NS(C)(=O)=O)ccc4N3)CC2)c1 ZINC000027520618 JD Annotated Anodyne aggregator CC(C)Nc1ccnc(N2CCN(C(=O)[C@H]3Cc4cc(NS(C)(=O)=O)ccc4N3)CC2)c1 ZINC000027520619 JD Annotated Anodyne aggregator COC(=O)CCCc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 ZINC000027521168 JD Annotated Anodyne CCOC(=O)Oc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 ZINC000027521318 JD Annotated Anodyne COC(=O)/C=C/c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 ZINC000027522195 JD Annotated Anodyne COC(=O)/C=C\c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 ZINC000027522197 JD Annotated Anodyne C/C(=C\c1ncc(CCCC(=O)O)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027522903 JD Annotated Anodyne COC(=O)c1nc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)oc1OC ZINC000027524018 JD Annotated Anodyne COc1ccc(OC)c2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c12 ZINC000027560663 JD Annotated Mild COc1ccc(OC)c2c1[C@@H](/C=N/NC1=NCCN1)c1ccccc1[C@H]2/C=N/NC1=NCCN1 ZINC000027564259 JD Annotated Mild COc1ccc(OC)c2c1[C@H](/C=N/NC1=NCCN1)c1ccccc1[C@H]2/C=N/NC1=NCCN1 ZINC000027564261 JD Annotated Mild COc1ccc(OC)c2c1[C@@H](/C=N/NC1=NCCN1)c1ccccc1[C@@H]2/C=N/NC1=NCCN1 ZINC000027564263 JD Annotated Mild CN1C=C(C(=O)Nc2ccn([C@H]3CC[C@@H](COC(=O)C4=CC=CN(C)C4)O3)c(=O)n2)C=CC1 ZINC000027620311 JD Annotated Anodyne COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)[C@H](N)CS)CC1 ZINC000027621911 JD Annotated Mild CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)[C@H](C)C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000027627678 JD Annotated Anodyne COCCn1c(CCl)nc2c(OC)c3c(=O)n(CCOC)c(CCl)nc3c(OC)c2c1=O ZINC000027632433 JD Annotated Reactive CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)[C@]12CO2 ZINC000027635942 JD Annotated Anodyne CCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000027636668 JD Annotated Anodyne in-man CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)[C@@H](C)C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000027637583 JD Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@]2(C)[C@]12CO2 ZINC000027638685 JD Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000027641580 JD Annotated Anodyne CCCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000027644771 JD Annotated Anodyne CCCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000027644777 JD Annotated Anodyne in-man CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1OC(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000027644981 JD Annotated Anodyne CC(=O)SCCO[P@@](=O)(OCCS)OC[C@H]1C=C[C@@H](n2cc(F)c(N)nc2=O)O1 ZINC000027657651 JD Annotated Mild CC(=O)SCCO[P@](=O)(OCCS)OC[C@H]1C=C[C@@H](n2cc(F)c(N)nc2=O)O1 ZINC000027657653 JD Annotated Mild CN(CCCSc1ccccc1)CCN(C)CCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000027727484 JD Annotated Anodyne C[C@H]1C(CN(c2cccc3c2-c2ccccc2C3=O)S(C)(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027738568 JD Annotated Anodyne C[C@H]1C(CN2C(=O)c3c(ccc4ccccc34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027744066 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000027850422 JD Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCC(OC(C)=O)CS3)S(=O)(=O)[C@H]12 ZINC000027900758 JD Annotated Anodyne CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCC(OC(C)=O)CS3)S(=O)(=O)[C@@H]12 ZINC000027900763 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000027900878 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000027900880 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000027984985 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000027984990 JD Annotated Anodyne CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnc(N3CCOCC3)n2)CC1 ZINC000027985643 JD Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ccc(=O)n(CC)c2=O)CC1 ZINC000027986726 JD Annotated Anodyne C[S@@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028018206 JD Annotated Anodyne C[S@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028018211 JD Annotated Anodyne CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCn2nnn(CC)c2=O)CC1 ZINC000028020338 JD Annotated Anodyne CCC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 ZINC000028022384 JD Annotated Anodyne CC[S@@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028023020 JD Annotated Anodyne CC[S@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028023025 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(CCCNS(C)(=O)=O)c3)c(F)c2)C(=O)O1 ZINC000028093040 JD Annotated Anodyne CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O ZINC000028101348 JD Annotated Anodyne COC(=O)N[C@H](C(=O)OC)[C@H](O)[C@@H](C)c1c(C)nc2n(C)c3ncn(Cc4ccccc4)c3c(=O)n12 ZINC000028102406 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(C#N)c1)N(C)[C@@H]2c1cccc(C#N)c1 ZINC000028108370 JD Annotated Mild COC(=O)[C@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 ZINC000028118253 JD Annotated Bother COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000028118282 JD Annotated Anodyne O=C(O)CCNC(=S)NNC(=O)Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 ZINC000028227790 JD Annotated Reactive N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1cccc(Br)c1 ZINC000028257069 JD Annotated Anodyne CCOP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC ZINC000028257800 JD Annotated Anodyne CCOP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC ZINC000028257805 JD Annotated Anodyne C=CCOP(=O)(N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C ZINC000028257980 JD Annotated Mild C=CCOP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C ZINC000028257986 JD Annotated Mild Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 ZINC000028350116 JD Annotated Anodyne Cc1cccc(N[C@@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 ZINC000028350124 JD Annotated Anodyne Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H](O)CO[C@@H]23)c1 ZINC000028350133 JD Annotated Anodyne Cc1cccc(N[C@@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H](O)CO[C@@H]23)c1 ZINC000028350139 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000028354742 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000028354748 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H]3OC[C@H]2O)cc1 ZINC000028354755 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000028354763 JD Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1 ZINC000028379142 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1 ZINC000028379149 JD Annotated Anodyne C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCNCC4)cn1c23 ZINC000028473276 JD Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](O)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028473839 JD Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](O)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028473842 JD Annotated Anodyne COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000028474688 JD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000028474691 JD Annotated Anodyne COC(=O)[C@@H](C)N[P@](=O)(OC[C@@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000028474694 JD Annotated Anodyne CN(CC(=O)NCCc1ccccc1)C(=O)CNC(=O)c1cccc(I)c1 ZINC000028521996 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])n4C)CC3)c(F)c2)C(=O)O1 ZINC000028522987 JD Annotated Bother N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1ncccc1-n1cncn1 ZINC000028523291 JD Annotated Mild NS(=O)(=O)c1cc(S(N)(=O)=O)c(C(F)(F)F)cc1/N=C/c1coc2ccccc2c1=O ZINC000028523310 JD Annotated Mild N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1C[C@H](O)NCc1ccccc1CN ZINC000028525091 JD Annotated Mild N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1C[C@@H](O)NCc1ccccc1CN ZINC000028525092 JD Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 ZINC000028526047 JD Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(/C=N/N)o4)CC3)c(F)c2)C(=O)O1 ZINC000028526207 JD Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(C(=O)O)o4)CC3)c(F)c2)C(=O)O1 ZINC000028526620 JD Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000028536335 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000028536339 JD Annotated Mild O=C(O)CN1CSC(=S)N(CCCCCCN2CN(CC(=O)O)CSC2=S)C1 ZINC000028569590 JD Annotated Anodyne CC(C)(CN1CN(CC(=O)O)CSC1=S)CN1CN(CC(=O)O)CSC1=S ZINC000028569942 JD Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635195 JD Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635198 JD Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635200 JD Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635203 JD Annotated Anodyne COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC[C@@H](O)CO)OC3=O ZINC000028636696 JD Annotated Anodyne COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC[C@H](O)CO)OC3=O ZINC000028636699 JD Annotated Anodyne CCN(CC)CCn1c(SCC(=O)NCCCN)nc2c(C)nc(N(CC)CC)nc21 ZINC000028639451 JD Annotated Anodyne CC(=O)C[n+]1cccc(C(=O)c2ncn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc23)c1 ZINC000028639506 JD Annotated Mild C[C@H]1C(c2cn3cnc(C(=O)c4ccc[n+](C)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028642001 JD Annotated Anodyne CC1=C[C@@H](C2=C(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@@H](/C=C(/C)C(=O)O)OC1 ZINC000028644088 JD Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@@H](O)O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@H]1O ZINC000028652360 JD Annotated Anodyne in-vitro biogenic CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)O[C@H](O)[C@@H]1O ZINC000028652364 JD Annotated Anodyne in-vitro biogenic CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCCN ZINC000028652980 JD Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C1CCNCC1 ZINC000028652990 JD Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@@H]1CCCN1 ZINC000028652993 JD Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCNC(C)=N ZINC000028653018 JD Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@H]1CCN(C(C)=N)C1 ZINC000028653021 JD Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCSC(=N)N ZINC000028653025 JD Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@H](C)CN ZINC000028653062 JD Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCSCCN ZINC000028653076 JD Annotated Anodyne O=C(c1cccnc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000028653158 JD Annotated Anodyne O=C(c1ccncc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000028653162 JD Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1 ZINC000028653182 JD Annotated Anodyne CCN(CC)CCNC(=O)c1cc(I)c(NS(C)(=O)=O)cc1OC ZINC000028702534 JD Annotated Anodyne CS(=O)(=O)c1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1 ZINC000028709037 JD Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@@H](O)CN3CCOCC3)nc2)c(F)c1 ZINC000028711448 JD Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@H](O)CN3CCOCC3)nc2)c(F)c1 ZINC000028711449 JD Annotated Anodyne COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1 ZINC000028712143 JD Annotated Anodyne C=CCN/C(=N/S(=O)(=O)c1cc(C(=O)Nc2ccccc2)c(Cl)cc1SCC(N)=O)NN ZINC000028712896 JD Annotated Mild CCCNC(=O)[C@H](Cn1cnc2c(Cl)nc(N)nc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000028713624 JD Annotated Anodyne Cc1cc(C)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](F)CN3)c2)c1 ZINC000028714314 JD Annotated Anodyne CCN(CC)CCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 ZINC000028757902 JD Annotated Clean CCN(CC)C[C@@H](O)Cn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2 ZINC000028758050 JD Annotated Clean CCN(CC)C[C@H](O)Cn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2 ZINC000028758052 JD Annotated Clean C[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(Cl)c(OCCSC(=N)N)oc(=O)c2c1 ZINC000028758473 JD Annotated Anodyne CCN(CC)CCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2 ZINC000028758992 JD Annotated Clean C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760731 JD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760733 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760734 JD Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028760736 JD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761170 JD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761172 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761174 JD Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761176 JD Annotated Anodyne CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 ZINC000028767908 JD Annotated Anodyne Cn1cncc1CN1C[C@@H](N(CCN)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815001 JD Annotated Mild Cn1cncc1CN1C[C@H](N(CCN)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815003 JD Annotated Mild Cn1cncc1CN1C[C@@H](N(CCCN)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815005 JD Annotated Mild Cn1cncc1CN1C[C@H](N(CCCN)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815007 JD Annotated Mild Cn1cncc1CN1C[C@@H](N(CC(=O)O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815193 JD Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815196 JD Annotated Mild COCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815200 JD Annotated Mild COCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815202 JD Annotated Mild CN(C)CCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815220 JD Annotated Mild CN(C)CCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815222 JD Annotated Mild CN(C)CCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815224 JD Annotated Mild CN(C)CCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815226 JD Annotated Mild COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815555 JD Annotated Bother CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815568 JD Annotated Reactive CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(C)=O)cs1 ZINC000028816994 JD Annotated Reactive CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C ZINC000028825093 JD Annotated Mild O=C(N[C@@H]1[C@H](SC2CCCCC2)O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H]1CCOC(c2cccc(F)c2)=N1 ZINC000028826577 JD Annotated Anodyne O=C(N[C@@H]1[C@H](SC2CCCCC2)O[C@@H](CO)[C@H](O)[C@H]1O)[C@H]1CCOC(c2cccc(F)c2)=N1 ZINC000028826578 JD Annotated Anodyne Cc1ncn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n1 ZINC000028826973 JD Annotated Anodyne Cc1ncn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@@H]4C)c[nH]c23)n1 ZINC000028826974 JD Annotated Anodyne C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnn3)nccc12 ZINC000028826976 JD Annotated Anodyne C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnn3)nccc12 ZINC000028826979 JD Annotated Anodyne C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)ncc(F)c12 ZINC000028826991 JD Annotated Anodyne C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)ncc(F)c12 ZINC000028826992 JD Annotated Anodyne C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12 ZINC000028826993 JD Annotated Anodyne C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cc(CO)nn3)nccc12 ZINC000028827016 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000028861896 JD Annotated Bother CC(C)c1ccc(S(=O)(=O)CC(=O)N2CCOC[C@@H]2C(=O)OCCCc2ccc[n+]([O-])c2)cc1 ZINC000028863782 JD Annotated Anodyne CC(C)c1ccc(S(=O)(=O)CC(=O)N2CCOC[C@H]2C(=O)OCCCc2ccc[n+]([O-])c2)cc1 ZINC000028863784 JD Annotated Anodyne CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCn4cc(C(=O)O)nc4C3)nc21 ZINC000028868384 JD Annotated Bother CN(C)CCN(C)C(=O)c1cc2c(s1)C(=O)c1sc(C(=O)N(C)CCN(C)C)cc1C2=O ZINC000028893907 JD Annotated Clean CNS(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 ZINC000028898304 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCN4CCOCC4)n[nH]c2-3)C(=O)O1 ZINC000028950261 JD Annotated Anodyne C#CCn1cc(C(=O)NCCCOC(=O)CNC(=O)OC(C)(C)C)c(=O)c2ccc(Cl)nc21 ZINC000028962285 JD Annotated Mild C#CCn1cc(C(=O)NCCCOC(=O)[C@@H](O)[C@@H](N)c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000028962699 JD Annotated Mild Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965334 JD Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965339 JD Annotated Anodyne C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1=O)S(=O)(=O)c1cn(C)cn1 ZINC000028965418 JD Annotated Mild C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1=O)S(=O)(=O)c1cn(C)cn1 ZINC000028965424 JD Annotated Mild COC(=O)[C@@]1(O)CC[C@]2(OC(C)=O)[C@H]3CC[C@]2(CC1=O)C(=O)O[C@]3(C)/C=C/C=C(\C)C(=O)O ZINC000028966325 JD Annotated Anodyne COC(=O)[C@]1(O)CC[C@]2(OC(C)=O)[C@H]3CC[C@]2(CC1=O)C(=O)O[C@]3(C)/C=C/C=C(\C)C(=O)O ZINC000028966331 JD Annotated Anodyne COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)NCCO)OC3=O ZINC000028966686 JD Annotated Anodyne COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)NCC(=O)O)OC3=O ZINC000028966711 JD Annotated Anodyne COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)NC(N)=O)OC3=O ZINC000028966716 JD Annotated Anodyne COc1ccc([C@@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)cc1 ZINC000028969868 JD Annotated Anodyne in-vitro COCc1c(O)c(C)c2c3c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3C[C@@H](c1ccc(O)cc1)O2 ZINC000028969911 JD Annotated Anodyne COCc1c(O)c(C)c2c3c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3C[C@@H](c1ccc(OC)cc1)O2 ZINC000028969915 JD Annotated Anodyne COc1ccc([C@@H]2C[C@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)cc1 ZINC000028969944 JD Annotated Anodyne COC(=O)N1c2ccc(OC)cc2[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000028970055 JD Annotated Anodyne O=C1NC(=O)C(c2cnc3cccnn23)=C1C1=CN2CCN(C(=O)N3CCCCC3)CC3=CC=C[C@@H]1[C@H]32 ZINC000028970224 JD Annotated Anodyne O=C1NC(=O)C(c2cnc3cccnn23)=C1C1=CN2CCN(C(=O)N3CCCCC3)CC3=CC=C[C@H]1[C@H]32 ZINC000028970231 JD Annotated Anodyne O=C1NC(=O)C(c2cncc3ccoc23)=C1C1=CN2CCN(C(=O)N3CCOCC3)CC3=CC=C[C@@H]1[C@H]32 ZINC000028970268 JD Annotated Anodyne O=C1NC(=O)C(c2cncc3ccoc23)=C1C1=CN2CCN(C(=O)N3CCOCC3)CC3=CC=C[C@H]1[C@H]32 ZINC000028970273 JD Annotated Anodyne C[C@@H]([C@@H](O)c1ccccc1)N(C)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029039802 JD Annotated Anodyne O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1 ZINC000029039815 JD Annotated Bother C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@H](C)[C@H](O)c1ccccc1 ZINC000029039823 JD Annotated Anodyne C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029039831 JD Annotated Anodyne C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@H](C)[C@@H](O)c1ccccc1 ZINC000029039850 JD Annotated Anodyne Cc1ccn(NCS(=O)(=O)c2ccc(Cl)cc2)c(=O)c1CC(=O)NCc1ccnc(N)c1 ZINC000029040412 JD Annotated Anodyne CCc1ccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccnc(N)c3)c2=O)cc1 ZINC000029040414 JD Annotated Anodyne C=C(C=O)[C@H]1Cc2oc(cc2C(=O)OC)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H](OC(C)=O)C1 ZINC000029042236 JD Annotated Reactive N#Cc1ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c(F)c1CC(=O)NCCONC(=N)N ZINC000029043550 JD Annotated Mild CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C ZINC000029045350 JD Annotated Mild O=C(/C=C/c1cc(O)c(O)cc1[N+](=O)[O-])O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O ZINC000029054821 JD Annotated Clean CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000029063265 JD Annotated Clean Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1Cl ZINC000029124966 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(F)cc2)cc1OC ZINC000029126156 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(F)cc2)cc1OC ZINC000029126157 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2cccc(C)c2)cc1OC ZINC000029126248 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2cccc(C)c2)cc1OC ZINC000029126249 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(OCC)cc2)cc1OC ZINC000029126290 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(OCC)cc2)cc1OC ZINC000029126291 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(OC)cc2)cc1OC ZINC000029126360 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(OC)cc2)cc1OC ZINC000029126361 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(F)c(F)c2)cc1OC ZINC000029126447 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(F)c(F)c2)cc1OC ZINC000029126448 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(C)cc2)cc1OC ZINC000029126663 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(C)cc2)cc1OC ZINC000029126664 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccccc2C)cc1OC ZINC000029126875 JD Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccccc2C)cc1OC ZINC000029126876 JD Annotated Mild CCOC(=O)CCCC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000029127067 JD Annotated Clean COCCOCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000029127203 JD Annotated Clean C[C@@H]1COc2c(N3CCn4cc(C(=O)O)nc4C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000029127228 JD Annotated Bother C[C@H]1COc2c(N3CCn4cc(C(=O)O)nc4C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000029127229 JD Annotated Bother O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 ZINC000029127444 JD Annotated Anodyne O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 ZINC000029127445 JD Annotated Anodyne O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 ZINC000029127527 JD Annotated Anodyne CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O ZINC000029127947 JD Annotated Bother CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O ZINC000029127948 JD Annotated Bother O=c1[nH]cnc2ncn([C@@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc4CO3)c12 ZINC000029128107 JD Annotated Bother O=c1[nH]cnc2ncn([C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc4CO3)c12 ZINC000029128108 JD Annotated Bother O=c1[nH]cnc2ncn([C@@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc4CO3)c12 ZINC000029128109 JD Annotated Bother O=c1[nH]cnc2ncn([C@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc4CO3)c12 ZINC000029128110 JD Annotated Bother O=c1[nH]cc(F)c(=O)n1[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2CO1 ZINC000029128416 JD Annotated Bother O=c1[nH]cc(F)c(=O)n1[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2CO1 ZINC000029128417 JD Annotated Bother O=c1[nH]cc(F)c(=O)n1[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1 ZINC000029128453 JD Annotated Bother O=c1[nH]cc(F)c(=O)n1[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1 ZINC000029128454 JD Annotated Bother Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2)c1 ZINC000029128553 JD Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2)c1 ZINC000029128554 JD Annotated Anodyne O=c1[nH]c(=O)n([C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)cc1F ZINC000029128559 JD Annotated Bother O=c1[nH]c(=O)n([C@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)cc1F ZINC000029128560 JD Annotated Bother O=c1[nH]c(=O)n([C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)cc1F ZINC000029128617 JD Annotated Bother O=c1[nH]c(=O)n([C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)cc1F ZINC000029128618 JD Annotated Bother CNC(=O)c1cc(F)ccc1CNC(=O)c1nn2c(c1O)C(=O)N(C)C[C@@H]2c1ccccc1 ZINC000029130032 JD Annotated Anodyne CNC(=O)c1cc(F)ccc1CNC(=O)c1nn2c(c1O)C(=O)N(C)C[C@H]2c1ccccc1 ZINC000029130104 JD Annotated Anodyne C=C(C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)C(=O)CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 ZINC000029134387 JD Annotated Mild COC(=O)Nc1nc2cc(S(=O)(=O)Oc3ccc(F)cc3)ccc2n1COP(=O)(O)O ZINC000029134786 JD Annotated Anodyne O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cccc21 ZINC000029230501 JD Annotated Mild Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 ZINC000029306174 JD Annotated Mild COC(=O)[C@@H]1CSCc2c(OC)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029310966 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029319915 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029320346 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2ccc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029322198 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2cccc(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029324052 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)ccc(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029325185 JD Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)cc2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029326885 JD Annotated Anodyne CNC(=O)OCCN(CCOC(=O)NC)Cc1cc(OC)c2c(c1)C(=O)c1cccc(OC)c1C2=O ZINC000029348162 JD Annotated Clean CNC(=O)OCCN(CCOC(=O)NC)Cc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000029391090 JD Annotated Clean O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)cccc21 ZINC000029391270 JD Annotated Mild CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2CO)cc1 ZINC000029405150 JD Annotated Anodyne O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1ccncn1 ZINC000029464139 JD Annotated Anodyne O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]cn1 ZINC000029464550 JD Annotated Anodyne Cn1cncc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O ZINC000029467378 JD Annotated Anodyne C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000029468780 JD Annotated Anodyne C[n+]1cccc(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000029468783 JD Annotated Anodyne C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029468786 JD Annotated Anodyne C[n+]1cccc(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029468790 JD Annotated Anodyne CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(CC2CCCC2)cc1)N[C@H](C)C(=O)O ZINC000029473857 JD Annotated Anodyne O=C(NCCNCCO)c1ccccc1SSc1ccccc1C(=O)NCCNCCO ZINC000029475247 JD Annotated Reactive C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479385 JD Annotated Anodyne C[n+]1cccc(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479388 JD Annotated Anodyne CS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccccc1 ZINC000029479863 JD Annotated Anodyne O=S(=O)(CCl)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CCl ZINC000029481660 JD Annotated Reactive COc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1 ZINC000029483516 JD Annotated Anodyne CS(=O)(=O)N(CCNS(=O)(=O)C(F)(F)F)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 ZINC000029484555 JD Annotated Anodyne CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029484800 JD Annotated Anodyne CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029484803 JD Annotated Anodyne CS(=O)(=O)N(CCNS(=O)(=O)c1ccccc1)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 ZINC000029487949 JD Annotated Anodyne CCOCCN(CCOCC)C[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 ZINC000029565686 JD Annotated Anodyne CCOCCN(CCOCC)C[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 ZINC000029565689 JD Annotated Anodyne COCCN(CCOC)C[C@H](C(=O)Oc1c(OC)cccc1OC)N(CCOC)CCOC ZINC000029571096 JD Annotated Anodyne COCCN(CCOC)C[C@@H](C(=O)Oc1c(OC)cccc1OC)N(CCOC)CCOC ZINC000029571099 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299804470 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000299804471 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000299804472 JD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000299804473 JD Annotated Anodyne CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000299804869 JD Annotated Clean CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000299804870 JD Annotated Clean CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000299804871 JD Annotated Clean CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000299804872 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000299804873 JD Annotated Clean CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000299804874 JD Annotated Clean C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)C[C@H]2C)C[C@H](N)[C@@H]1O ZINC000299804902 JD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)C[C@H]2C)C[C@H](N)[C@H]1O ZINC000299804903 JD Annotated Anodyne C[C@@H]1C[C@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000299804904 JD Annotated Anodyne CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H](CC(=O)O)[C@@H]1NC(C)=O ZINC000299804944 JD Annotated Mild CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](CC(=O)O)[C@@H]1NC(C)=O ZINC000299804945 JD Annotated Mild COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(C)c1C ZINC000299805056 JD Annotated Anodyne COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(C)c1C ZINC000299805057 JD Annotated Anodyne COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(C)c1C ZINC000299805058 JD Annotated Anodyne COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C)c1C ZINC000299805059 JD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299805869 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299805870 JD Annotated Mild Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000299805931 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)cc1 ZINC000299805932 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 ZINC000299805933 JD Annotated Anodyne Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccccc1CO[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](O)C1 ZINC000299806009 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H]4[C@H]3CC[C@H]21 ZINC000299806093 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H]4[C@@H]3CC[C@H]21 ZINC000299806094 JD Annotated Anodyne COc1ccc2nccc(CCN3C[C@H](O)[C@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000299807622 JD Annotated Anodyne CN(C)CCn1c(=O)c(=Cc2ccc(C=O)c(C=O)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 ZINC000299808167 JD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O[C@@H]2CCCCO2)[C@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1 ZINC000299808990 JD Annotated Reactive Cc1ccc2c(c1)/C(=c1/sc(=Cc3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2 ZINC000299809416 JD Annotated Anodyne CN(C)CCn1c(=O)c(=Cc2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000299809489 JD Annotated Anodyne COc1ccc(OC)c(C=c2s/c(=C3\C(=O)Nc4ccccc43)n(CCN(C)C)c2=O)c1 ZINC000299809496 JD Annotated Anodyne COc1cc(C=c2s/c(=C3\C(=O)Nc4ccc(F)cc43)n(CCN(C)C)c2=O)cc(OC)c1OC ZINC000299809514 JD Annotated Anodyne COc1ccc(OC)c(C=c2s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)c1 ZINC000299809519 JD Annotated Anodyne COc1ccc(C=c2s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)c(OC)c1 ZINC000299809532 JD Annotated Anodyne CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000299810006 JD Annotated Reactive CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000299810007 JD Annotated Reactive CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000299810008 JD Annotated Reactive CCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000299810009 JD Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Br)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299810295 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Br)cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299810296 JD Annotated Mild O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000299810620 JD Annotated Anodyne O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000299810621 JD Annotated Anodyne CO[C@H]1[C@H](C)O[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H]1N ZINC000299810750 JD Annotated Clean O=C1[C@H]2[C@H](C(=O)N1c1ccc(S(=O)(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)cc1)[C@H]1C=C[C@H]2O1 ZINC000299811160 JD Annotated Mild COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C3=O)[C@H]3C=C[C@@]4(C)O3)cc2)cc1 ZINC000299811402 JD Annotated Mild C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H](O)CCS[C@H]4CCNC4)C3)[C@H](C)[C@@H]21 ZINC000299811637 JD Annotated Anodyne C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H](O)CCS[C@H]4CCNC4)C3)[C@H](C)[C@@H]21 ZINC000299811638 JD Annotated Anodyne C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@@H]21 ZINC000299811639 JD Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000299811769 JD Annotated Anodyne O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000299811770 JD Annotated Anodyne O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000299811773 JD Annotated Anodyne O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000299811774 JD Annotated Anodyne CCCCCCC[C@@H]1CN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000299811839 JD Annotated Reactive CCCCCCC[C@H]1CN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000299812190 JD Annotated Reactive COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1cccc(C#N)c1)N(C)[C@H]2c1cccc(C#N)c1 ZINC000299812422 JD Annotated Mild Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 ZINC000299812696 JD Annotated Anodyne C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000299813754 JD Annotated Mild C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000299813755 JD Annotated Mild C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000299813756 JD Annotated Mild C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000299813757 JD Annotated Mild CCOC(=O)C1=C(C)N(CC(C)C)[C@]2(O)[C@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 ZINC000299815976 JD Annotated Anodyne CCOC(=O)C1=C(C)N(CC(C)C)[C@]2(O)[C@H](OC)CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 ZINC000299815977 JD Annotated Anodyne CCOC(=O)C1=C(C)N(CC(C)C)[C@]2(O)[C@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000299815978 JD Annotated Anodyne CCOC(=O)C1=C(C)N(CC(C)C)[C@]2(O)[C@H](OC)CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000299815979 JD Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS ZINC000299818060 JD Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS ZINC000299818207 JD Annotated Mild CC(=O)O[C@H]1C2=C(C([N+]#N)=C3C(=O)[C@@H]4C(=O)C=CC=C4C(O)=C32)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O ZINC000299818314 JD Annotated Mild CC(=O)O[C@H]1C2=C(C([N+]#N)=C3C(=O)[C@H]4C(=O)C=CC=C4C(O)=C32)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O ZINC000299818316 JD Annotated Mild COc1cc2c(cc1F)ncc(=O)n2C[C@H](N)[C@@H]1CC[C@@H](NCc2ncc3c(n2)NC(=O)CO3)CC1 ZINC000299818744 JD Annotated Anodyne O=S1(=O)CCc2nc(N/N=C/c3ccc(O)c(Br)c3)nc(N3CCOCC3)c2C1 ZINC000299819392 JD Annotated Mild NCCNc1cccc2nc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)sc12 ZINC000299820510 JD Annotated Anodyne O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)NCCOCCc2cc(ccn2)-c2nc1cs2 ZINC000299821214 JD Annotated Anodyne CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O ZINC000299821906 JD Annotated Anodyne COc1ccc2ncc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ncc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000299822399 JD Annotated Anodyne CCN(CC)C(=O)c1c(N2CCN(C)CC2)c2cccnc2n2c(CN3CCOCC3)nnc12 ZINC000299822753 JD Annotated Anodyne N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)[C@@H]1CC[C@@H](NCc2ncc3c(n2)NC(=O)CO3)CC1 ZINC000299822819 JD Annotated Anodyne O=C(COc1ccc2ccc(=O)oc2c1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000299823301 JD Annotated Anodyne COc1ccc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ncc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000299824853 JD Annotated Anodyne COc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)c(OC)c1OC ZINC000299825256 JD Annotated Mild CCN(CC)C(=O)c1c(N2CCN(C)CC2)c2cccnc2n2c(CN3CCN(C)CC3)nnc12 ZINC000299825916 JD Annotated Anodyne O=C1c2c(O)cccc2C(=O)c2c1c(O)cc1nc(N3CCN(CCN4CCOCC4)CC3)sc21 ZINC000299826357 JD Annotated Clean C[C@@]12CC[C@H]3O[C@]3(C)[C@H](O)C[C@@H]3[C@H](OC(=O)[C@H]3CN3CCN(c4ccccc4F)CC3)[C@H]1O2 ZINC000299826565 JD Annotated Anodyne Nn1c(Cc2cccs2)nn(CC(=O)NNC(=S)Nc2ccc(Br)cc2)c1=O ZINC000299827752 JD Annotated Reactive N#Cc1c(COc2ccc3c(c2)[C@@H]2CN(C(=O)C4CCCCC4)CC(=O)N2CC3)no[n+]1[O-] ZINC000299832925 JD Annotated Mild N#Cc1c(COc2ccc3c(c2)[C@H]2CN(C(=O)C4CCCCC4)CC(=O)N2CC3)no[n+]1[O-] ZINC000299832930 JD Annotated Mild C=CS(=O)(=O)NCCCc1cc(OCCN2CCOCC2)cc(O)c1C(=O)OC(C)C ZINC000299833291 JD Annotated Anodyne O=C(NCCN1OC[C@@H](NC(=O)c2ccc3cccc(O)c3n2)C1=O)c1ccc2cccc(O)c2n1 ZINC000299834212 JD Annotated Anodyne COC(=O)[C@H](Cc1nc[nH]c1I)NC(=O)CCNC(=O)OC(C)(C)C ZINC000299834642 JD Annotated Anodyne Cn1c(=O)c2c(no[n+]2[O-])n([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2F)c1=O ZINC000299835675 JD Annotated Anodyne CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]321 ZINC000299836046 JD Annotated Mild CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O ZINC000299837058 JD Annotated Anodyne CC(=O)N(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C(=O)n2cc(c3c(O)cccc32)[C@H]1O ZINC000299838922 JD Annotated Anodyne CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC/C=C/S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1 ZINC000299839617 JD Annotated Anodyne N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1 ZINC000299841300 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)\C=C/[C@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000299844399 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C ZINC000299844400 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)\C=C/[C@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C ZINC000299844401 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000299844402 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@H]3CCN[C@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000299845083 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@@H]3CCN[C@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000299845084 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@@H]3CCCN[C@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000299845195 JD Annotated Anodyne CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(CC)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O ZINC000299845967 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@]1(C)O[C@@H]21 ZINC000299846923 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)[C@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@]1(C)O[C@@H]21 ZINC000299846926 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@]1(C)O[C@@H]21 ZINC000299846929 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@]1(C)O[C@@H]21 ZINC000299846932 JD Annotated Mild CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)CCC[C@H]13 ZINC000299847154 JD Annotated Anodyne C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]12 ZINC000299847725 JD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@H]43)C1 ZINC000299847753 JD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@H]43)C1 ZINC000299847756 JD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@@H]43)C1 ZINC000299847758 JD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@@H]43)C1 ZINC000299847760 JD Annotated Mild COC(=O)[C@]1(c2cc3ccccc3[nH]2)C[C@H]2CN(CC(=O)N(C)OC)[C@H]1[C@H]1OC(C)(C)O[C@@H]21 ZINC000299848120 JD Annotated Anodyne COC(=O)[C@]1(c2cc3ccccc3[nH]2)C[C@H]2CN(CC(=O)N(C)OC)[C@H]1[C@@H]1OC(C)(C)O[C@@H]21 ZINC000299848123 JD Annotated Anodyne COC(=O)[C@]1(c2cc3ccccc3[nH]2)C[C@H]2CN(CC(=O)N(C)OC)[C@H]1[C@@H]1OC(C)(C)O[C@H]21 ZINC000299848125 JD Annotated Anodyne COC(=O)[C@]1(c2cc3ccccc3[nH]2)C[C@H]2CN(CC(=O)N(C)OC)[C@H]1[C@H]1OC(C)(C)O[C@H]21 ZINC000299848128 JD Annotated Anodyne CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000299850160 JD Annotated Mild CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299850163 JD Annotated Mild CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000299850166 JD Annotated Mild CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299850168 JD Annotated Mild COC(=O)[C@H](Cc1ccc(-n2nnc(-c3ccc(OC(F)F)cc3)n2)cc1)N1C(=O)C=CC1=O ZINC000299851430 JD Annotated Anodyne COc1ccc(CN2CCN(c3c(NS(=O)(=O)c4c(C)noc4C)c(=O)c3=O)CC2)cc1 ZINC000299851446 JD Annotated Anodyne CCCCCCCCCCCCOC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299851806 JD Annotated Mild O=C(CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12)NCCO ZINC000299852063 JD Annotated Anodyne CS(=O)(=O)NC(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12 ZINC000299852327 JD Annotated Anodyne CS(=O)(=O)CCNC(=O)c1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12 ZINC000299852784 JD Annotated Anodyne Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(NCc3ccc(F)cc3)CC2)c(=O)c1=O ZINC000299852806 JD Annotated Anodyne O=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299853164 JD Annotated Anodyne O=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299853165 JD Annotated Anodyne CN(C)CC/C=C1/c2ccccc2C[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 ZINC000299853516 JD Annotated Clean CN(C)CC/C=C1/c2ccccc2C[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 ZINC000299853517 JD Annotated Clean C[N+](C)(CC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21)[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299853891 JD Annotated Clean C[N+](C)(CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21)[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299853892 JD Annotated Clean O=C(O)[C@H]1O[C@H](Oc2ccc([C@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299853903 JD Annotated Anodyne O=C(O)[C@H]1O[C@H](Oc2ccc([C@@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299853904 JD Annotated Anodyne CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299854108 JD Annotated Anodyne CC(C)(Oc1ccc([C@@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299854109 JD Annotated Anodyne CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299854110 JD Annotated Anodyne CC(C)(Oc1ccc([C@@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299854111 JD Annotated Anodyne C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299854263 JD Annotated Clean O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000299854491 JD Annotated Anodyne CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3S(=O)(=O)C[C@@H]12 ZINC000299860824 JD Annotated Anodyne CCCC(=O)O[C@@H]1[C@@H](CO)O[C@H](OC(=O)CCC)[C@@H](NC(=O)CN=[N+]=[N-])[C@H]1OC(=O)CCC ZINC000299863511 JD Annotated Clean CCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1NC(=O)CN=[N+]=[N-] ZINC000299863512 JD Annotated Clean Nc1ccn([C@@H]2O[C@H](COC(=O)CCCC[C@@H]3CCSS3)[C@@H](O)C2(F)F)c(=O)n1 ZINC000299866779 JD Annotated Reactive O=C(c1ccno1)N1CCN(C(=O)[C@@H]2CC[C@@H](Cn3c(O)nc4ccccc4c3=O)CC2)CC1 ZINC000299866990 JD Annotated Anodyne CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3[S@@](=O)C[C@@H]12 ZINC000299870932 JD Annotated Anodyne CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3[S@](=O)C[C@@H]12 ZINC000299870933 JD Annotated Anodyne CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000299872613 JD Annotated Mild C=C1C[C@H](O)[C@@H]2[C@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C ZINC000299873618 JD Annotated Anodyne C=C1C[C@H](O)[C@@H]2[C@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12 ZINC000299873619 JD Annotated Anodyne C=C1C[C@H](O)[C@@H]2[C@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12 ZINC000299873620 JD Annotated Anodyne C=C1C[C@H](O)[C@@H]2[C@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12 ZINC000299873621 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299873828 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299873829 JD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCSCC1 ZINC000299874396 JD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCSCC1 ZINC000299874397 JD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCSCC1 ZINC000299874398 JD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCSCC1 ZINC000299874399 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CNCc4ccccc4)[C@H]3[C@H](O)[C@H]12 ZINC000299875159 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CNCc4ccccc4)[C@H]3[C@H](O)[C@H]12 ZINC000299875160 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CNCc4ccccc4)[C@H]3[C@H](O)[C@H]12 ZINC000299875161 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CNCc4ccccc4)[C@H]3[C@H](O)[C@H]12 ZINC000299875162 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CNCc4ccco4)[C@H]3[C@H](O)[C@]12C ZINC000299875391 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CNCc4ccco4)[C@H]3[C@H](O)[C@]12C ZINC000299875392 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CNCc4ccco4)[C@H]3[C@H](O)[C@]12C ZINC000299875393 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CNCc4ccco4)[C@H]3[C@H](O)[C@]12C ZINC000299875394 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299875828 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299875829 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299875830 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](C)C(=O)N2 ZINC000299876438 JD Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877835 JD Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877836 JD Annotated Anodyne O=C1N[C@@H]2SCCCN2C(O)=C1C(C1=C(O)N2CCCS[C@H]2NC1=O)c1ccc(O)cc1 ZINC000299878003 JD Annotated Anodyne O=C1N[C@@H]2SCCCN2C(O)=C1[C@@H](C1=C(O)N2CCCS[C@@H]2NC1=O)c1ccc(O)cc1 ZINC000299878004 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299878044 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299878045 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000299878618 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000299878619 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000299878620 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000299878621 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCCCC4)[C@H]3[C@H](O)[C@]12C ZINC000299879736 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CN4CCCCC4)[C@H]3[C@H](O)[C@]12C ZINC000299879737 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CN4CCCCC4)[C@H]3[C@H](O)[C@]12C ZINC000299879738 JD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCCCC4)[C@H]3[C@H](O)[C@]12C ZINC000299879739 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@H](C)O)OCC ZINC000299879871 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@H](C)O)OCC ZINC000299879872 JD Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299880077 JD Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299880078 JD Annotated Anodyne CN(C)c1ccc([C@H](C2=C(O)N3CCS[C@H]3NC2=O)C2=C(O)N3CCS[C@@H]3NC2=O)cc1 ZINC000299881057 JD Annotated Anodyne CN(C)c1ccc(C(C2=C(O)N3CCS[C@H]3NC2=O)C2=C(O)N3CCS[C@H]3NC2=O)cc1 ZINC000299881058 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299881271 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299881272 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299881273 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299881410 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299881411 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299881795 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299881796 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299881797 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299881798 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299882337 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299882338 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](C)CO)OCC ZINC000299882908 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)CO)OCC ZINC000299882909 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3cnccn3)C2)c1 ZINC000299883123 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3cnccn3)C2)c1 ZINC000299883124 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3cnccn3)C2)c1 ZINC000299883125 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299883389 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299883390 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000299884198 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000299884199 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299885214 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299885215 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000299885216 JD Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 ZINC000299886539 JD Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 ZINC000299886540 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000299886553 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000299886554 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000299886555 JD Annotated Anodyne CCCCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2 ZINC000003262890 JD Annotated Anodyne CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC ZINC000003283917 JD Annotated Mild CN(C)S(=O)(=O)c1cccc(-c2nnc(SCCNCCO)n2-c2ccc(F)cc2)c1 ZINC000003359359 JD Annotated Anodyne CC(C)(C)C(=O)/C=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O ZINC000003367665 JD Annotated Bother N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728406 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728411 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1c2ccccc2C=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728415 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1c2c(cccc2[N+](=O)[O-])C=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728466 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1c2c(cccc2[N+](=O)[O-])C=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728470 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1c2c(cccc2[N+](=O)[O-])C=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728475 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1c2c(cccc2[N+](=O)[O-])C=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728479 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=Cc2cccc([N+](=O)[O-])c2[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728484 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=Cc2cccc([N+](=O)[O-])c2[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728489 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=Cc2cccc([N+](=O)[O-])c2[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728494 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=Cc2cccc([N+](=O)[O-])c2[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728499 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=Cc2c(cccc2[N+](=O)[O-])[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728503 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=Cc2c(cccc2[N+](=O)[O-])[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728509 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1C=Cc2c(cccc2[N+](=O)[O-])[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728516 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1C=Cc2c(cccc2[N+](=O)[O-])[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728519 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1c2cccc([N+](=O)[O-])c2C=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728524 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1c2cccc([N+](=O)[O-])c2C=C[C@@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728527 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@H]1c2cccc([N+](=O)[O-])c2C=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728532 JD Annotated Mild in-man metabolite N[C@@H](CC/C(O)=N/[C@@H](CS[C@@H]1c2cccc([N+](=O)[O-])c2C=C[C@H]1O)/C(O)=N/CC(=O)O)C(=O)O ZINC000030728537 JD Annotated Mild in-man metabolite O=C(CCOCCOCCOCCOC/C=C\CBr)ON1C(=O)CCC1=O ZINC000306147293 JD Annotated Reactive C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3CC=C(C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12)C[C@@](O)(C(C)C)C(=O)O3 ZINC000031154922 JD Annotated Mild Oc1ccc(CCCC[C@H](CCc2ccc(O)c(O)c2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O ZINC000031155572 JD Annotated Clean C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cccc2C3=O)C1 ZINC000031159024 JD Annotated Clean C[C@@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(ccc4c2C(=O)C[C@H](C)C4)C3=O)[C@H](O)[C@H](O)[C@H]1O ZINC000031159028 JD Annotated Clean CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000031159321 JD Annotated Clean CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000031159324 JD Annotated Clean COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H](O)c1c(O)c(O)c(OC)c(O)c1C(=O)O[C@H](C)[C@@H]2O ZINC000031163479 JD Annotated Clean COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H](O)c1c(O)c(O)c(OC)c(O)c1C(=O)O[C@H](C)[C@H]2O ZINC000031163483 JD Annotated Clean COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H](O)c1c(O)c(O)c(OC)c(O)c1C(=O)O[C@@H](C)[C@@H]2O ZINC000031163487 JD Annotated Clean COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H](O)c1c(O)c(O)c(OC)c(O)c1C(=O)O[C@@H](C)[C@H]2O ZINC000031163491 JD Annotated Clean C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000031290891 JD Annotated Clean C[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c2C3=O)C1 ZINC000031424764 JD Annotated Clean in-vitro C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c2C3=O)C1 ZINC000031424765 JD Annotated Clean in-vitro C[C@H]1O[C@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O ZINC000031425337 JD Annotated Mild C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CCC1=CCOC1=O ZINC000031460209 JD Annotated Mild CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000031489997 JD Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1 ZINC000031495649 JD Annotated Anodyne in-vitro biogenic CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1 ZINC000031495652 JD Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)C(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000031501499 JD Annotated Anodyne in-man C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O ZINC000031794078 JD Annotated Mild in-vitro NC(N)=NS(=O)(=O)c1ccc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 ZINC000031862544 JD Annotated Reactive N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1 ZINC000031862567 JD Annotated Reactive Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000031870718 JD Annotated Anodyne Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000031870719 JD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H]3C=C4CCCCC4=C[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031897247 JD Annotated Anodyne CC(=O)OC[C@H]1O[C@H](N2C(=O)NC(=O)[C@H]3C=C4CCCCC4=C[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031897251 JD Annotated Anodyne CN(C)CCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000032086655 JD Annotated Anodyne NCCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000032086789 JD Annotated Anodyne COCCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000032086795 JD Annotated Anodyne C/C=C/C=C(\C)C(=O)O[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2O ZINC000032302243 JD Annotated Mild CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=NC(=O)c1cccnc1 ZINC000032789366 JD Annotated Anodyne CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)O[C@@H]2O[C@@H]1N1C=N[C@H]2C(O)=NC(N=C(O)CCC)=N[C@H]21 ZINC000328577344 JD Annotated Mild CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)O[C@@H]2O[C@@H]1N1C=N[C@@H]2C(O)=NC(N=C(O)CCC)=N[C@@H]21 ZINC000328577345 JD Annotated Mild CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)O[C@@H]2O[C@@H]1N1C=N[C@@H]2C(O)=NC(N=C(O)CCC)=N[C@H]21 ZINC000328577346 JD Annotated Mild CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)O[C@@H]2O[C@@H]1N1C=N[C@H]2C(O)=NC(N=C(O)CCC)=N[C@@H]21 ZINC000328577347 JD Annotated Mild Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(Cl)c2Cl)c1CN1CCOCC1 ZINC000033296018 JD Annotated Reactive COc1cc(/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1 ZINC000033335773 JD Annotated Reactive CCOc1ccccc1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1 ZINC000033335833 JD Annotated Reactive C=CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C1/C(=O)N(CC)C(=S)N1C ZINC000033342675 JD Annotated Mild C=CCn1c(=O)/c(=C2/Sc3cc(OC)ccc3N2C)s/c1=C1/C(=O)N(CC)C(=S)N1C ZINC000033342676 JD Annotated Mild CCN(C(=O)CO/N=C\c1ccc(OC)cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000033499471 JD Annotated Mild CCOC(=O)/C=c1/s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000033527756 JD Annotated Anodyne O=C(O)CN1C(=O)/C(=c2/sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21 ZINC000033563405 JD Annotated Anodyne O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000033650011 JD Annotated Anodyne CCOc1ccccc1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1 ZINC000033770991 JD Annotated Reactive COC(=O)[C@H](C)N[P@@](=O)(OC[C@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000033816303 JD Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1[C@@H](O)[C@H](O)C(C)=C(C(=O)[C@@H]2OC(C)=O)C1(C)C ZINC000033830660 JD Annotated Mild in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000033830661 JD Annotated Mild in-vitro biogenic COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000033832208 JD Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000033832427 JD Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000033832429 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@@H]3[C@]4(CO4)[C@@H](O)CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000033834059 JD Annotated Anodyne in-vitro biogenic CO[C@@H]1[C@@H](CO)O[C@@H](n2c(Cl)cc3c(=O)c4c(O)c(Cl)cc(C)c4oc32)[C@H](O)[C@H]1O ZINC000033892582 JD Annotated Anodyne CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000033913551 JD Annotated Anodyne Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1 ZINC000033922568 JD Annotated Anodyne CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C ZINC000033943467 JD Annotated Anodyne CC[C@@H](C)CC/C=C/C(=O)N[C@@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000033954417 JD Annotated Anodyne in-vitro C[N+](C)(CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000033985262 JD Annotated Clean C[N+](C)(CC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000033985263 JD Annotated Clean C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@@]1(C)O[C@H]21 ZINC000034013955 JD Annotated Mild COC(=O)c1c(O)c(SC[C@@H](NC(C)=O)C(=O)O)cc2nc3c(C(=O)O)cccc3nc12 ZINC000034073953 JD Annotated Bother COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1 ZINC000034111149 JD Annotated Anodyne COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1 ZINC000034111151 JD Annotated Anodyne CN(C)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1 ZINC000034144998 JD Annotated Reactive CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(CC)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O ZINC000034148401 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]2C)cc1 ZINC000034148705 JD Annotated Anodyne C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000034148740 JD Annotated Mild CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000034148791 JD Annotated Mild C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12 ZINC000034148853 JD Annotated Mild C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12 ZINC000034148855 JD Annotated Mild CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)O2 ZINC000034149041 JD Annotated Anodyne CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C)O2 ZINC000034149043 JD Annotated Anodyne CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)O2 ZINC000034149045 JD Annotated Anodyne CC1(C)NC(N)=NC(=N)N1OCc1cc(Cl)c(Cl)cc1CON1C(=N)N=C(N)NC1(C)C ZINC000034176701 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@H]2c1cccc(O)c1 ZINC000034209477 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000034209478 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000034225770 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 ZINC000034225771 JD Annotated Anodyne O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C=C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000034225783 JD Annotated Anodyne O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C=C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 ZINC000034225784 JD Annotated Anodyne C=C1[C@H](O)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]3OC(=O)[C@@]4(C)O[C@@]34[C@H](O)[C@H]12 ZINC000034370159 JD Annotated Mild in-vitro biogenic CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]12 ZINC000034482016 JD Annotated Anodyne in-vitro biogenic CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]12 ZINC000034482018 JD Annotated Anodyne CC[C@H](C)[C@H](O)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C)C(C)C ZINC000034492007 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@@H]3[C@@]4(CO4)[C@@H](O)CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000034497886 JD Annotated Anodyne in-vitro biogenic NCCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1 ZINC000034633568 JD Annotated Mild CN1CCN(c2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1 ZINC000034663112 JD Annotated Anodyne NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)c1 ZINC000034717867 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@](C)(O)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@]31C ZINC000034769082 JD Annotated Mild NC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1 ZINC000034820931 JD Annotated Anodyne Cc1ncn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000034821008 JD Annotated Anodyne Cc1ncnn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000034821010 JD Annotated Anodyne CC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1 ZINC000034839427 JD Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1 ZINC000034843446 JD Annotated Bother COC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843453 JD Annotated Anodyne CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843454 JD Annotated Anodyne C[C@H](O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843634 JD Annotated Anodyne C[C@@H](O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843635 JD Annotated Anodyne COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000034844201 JD Annotated Anodyne CCOC(=O)c1cc(C#N)c(N2CC(N/C(O)=N/S(=O)(=O)Cc3ccccc3)C2)nc1C ZINC000034845657 JD Annotated Mild N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000034845666 JD Annotated Mild COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2 ZINC000034845901 JD Annotated Anodyne COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 ZINC000034846054 JD Annotated Anodyne COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034846055 JD Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1 ZINC000034846058 JD Annotated Anodyne N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034846311 JD Annotated Mild O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(O)cc54)CC3)nc2N1 ZINC000034846567 JD Annotated Anodyne O=C(NC[C@H]1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 ZINC000034858134 JD Annotated Anodyne O=C(NC[C@@H]1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 ZINC000034858135 JD Annotated Anodyne O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccccn2)CC1 ZINC000034871245 JD Annotated Anodyne CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(O)[C@H]3O[C@H]3C(=O)[C@](Cl)([C@H]1O)[C@H]2O ZINC000034960749 JD Annotated Anodyne CC/C=C1/C[C@@H]2[C@@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@@H](NC)[C@](C)(O)[C@H]4O)cc3C(=O)N2C1 ZINC000003644694 JD Annotated Anodyne in-vitro O=C(Nc1nnn[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000003648856 JD Annotated Anodyne CONC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000003648862 JD Annotated Anodyne Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000003648926 JD Annotated Anodyne Cc1sc2ncn(CC(=O)N(C)Cc3ccccc3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000003650454 JD Annotated Anodyne COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000003658524 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(N5CCOCC5)cc4)cc3)C[C@H]12 ZINC000003788725 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(N5CCSCC5)cc4)cc3)C[C@H]12 ZINC000003788728 JD Annotated Anodyne CC[C@@H](C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000003793829 JD Annotated Anodyne in-vitro C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[n+]5ccn(C)c5)cc3C4=O)C[C@H]12 ZINC000003798818 JD Annotated Anodyne NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(=O)c(=O)n2c34)c(OCC(=O)O)c1 ZINC000003809691 JD Annotated Anodyne N=C(N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1 ZINC000003815592 JD Annotated Anodyne NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 ZINC000003818212 JD Annotated Anodyne Cc1cc2nnc(C(=O)N[C@@H]3N=C(c4ccccc4)c4cc(N)cc5c4N(CC5)C3=O)c(C)n2n1 ZINC000003827879 JD Annotated Anodyne CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000003839155 JD Annotated Anodyne CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN(C)C)-c3cc([N+](=O)[O-])ccc3-n(c1=O)c24 ZINC000003842819 JD Annotated Bother C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCSSCCS(=O)(=O)O)C(=O)O ZINC000003869539 JD Annotated Reactive in-vitro CCOC(=O)C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1 ZINC000003919155 JD Annotated Anodyne in-man CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000003930321 JD Annotated Clean in-vitro CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000003946345 JD Annotated Anodyne Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C ZINC000003958717 JD Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O ZINC000003960778 JD Annotated Anodyne in-vitro biogenic COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O ZINC000003960779 JD Annotated Anodyne in-vitro biogenic COC(CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)nc1)OC ZINC000003981836 JD Annotated Anodyne C[C@H]1C(CN2c3cccc4cccc(c34)N(C)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003982638 JD Annotated Anodyne C[C@H]1C(CN2C(=O)c3cccc4cccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003982690 JD Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCNCC2)c1 ZINC000035049851 JD Annotated Mild COc1ccc(/C=N/NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@](C)(O5)[C@@H]4C3=O)cc2)cc1 ZINC000035075657 JD Annotated Mild O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035075662 JD Annotated Mild C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]12 ZINC000035075664 JD Annotated Anodyne C=C(COC(C)=O)[C@H]1Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H](OC(C)=O)C1 ZINC000035086341 JD Annotated Mild Cc1sc2ncn(CC(=O)N3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 ZINC000035169188 JD Annotated Anodyne CCCCCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O ZINC000035259369 JD Annotated Anodyne CC1(C)CNCC[C@@H]1NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1cccc(Cl)c1Cl ZINC000035328077 JD Annotated Anodyne O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccccc1I ZINC000035801650 JD Annotated Anodyne O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000035833683 JD Annotated Clean in-vitro biogenic CC(C)=CCn1c(N2CC[C@H]3CNC[C@H]32)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000035880179 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@H]3CCCN[C@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000035922053 JD Annotated Anodyne Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(N3CCOCC3)nc2n(C)c1=O ZINC000035922099 JD Annotated Anodyne COC1=C(Br)[C@H](O)[C@]2(CC(C(=O)NCCC(=O)O)=NO2)C(C)=C1Br ZINC000035952659 JD Annotated Anodyne CC(C)N1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)cc4)nc(N(C)S(C)(=O)=O)c32)C1=O ZINC000035985610 JD Annotated Anodyne Cc1sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 ZINC000036067295 JD Annotated Anodyne Cc1sc2ncn(CC(=O)N(C)Cc3ccccc3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 ZINC000036067297 JD Annotated Anodyne CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1 ZINC000036143416 JD Annotated Anodyne COC(=O)c1ccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(C(=O)OC)C(=O)OC)cc1 ZINC000036179140 JD Annotated Anodyne COC(=O)c1cccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(C(=O)OC)C(=O)OC)c1 ZINC000036179190 JD Annotated Anodyne COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1ccc(C(=O)O)cc1)C(=O)OC ZINC000036179193 JD Annotated Anodyne C=CCOP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C ZINC000036269025 JD Annotated Mild CSCC[C@@H](NC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O ZINC000036330444 JD Annotated Mild C/C1=C/CC/C(CO)=C\[C@H]2OC(=O)[C@@H](CN3CCC[C@@H]3C(=O)O)[C@@H]2[C@@H](OC(=O)[C@@H](C)CO)C1 ZINC000036375174 JD Annotated Anodyne C/C1=C/CC/C(CO)=C\[C@H]2OC(=O)[C@@H](CN3CCC[C@@H]3C(=O)O)[C@@H]2[C@@H](OC(=O)[C@H](C)CO)C1 ZINC000036375177 JD Annotated Anodyne C/C1=C/CC/C(CO)=C\[C@H]2OC(=O)[C@H](CN3CCC[C@@H]3C(=O)O)[C@@H]2[C@@H](OC(=O)[C@@H](C)CO)C1 ZINC000036375180 JD Annotated Anodyne C/C1=C/CC/C(CO)=C\[C@H]2OC(=O)[C@H](CN3CCC[C@@H]3C(=O)O)[C@@H]2[C@@H](OC(=O)[C@H](C)CO)C1 ZINC000036375183 JD Annotated Anodyne [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NC[C@H](O)CO)COC(c2ccc(OCCCO)cc2)=N1 ZINC000036375574 JD Annotated Clean [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NC[C@@H](O)CO)COC(c2ccc(OCCCO)cc2)=N1 ZINC000036375576 JD Annotated Clean C=CC[C@@]1(C(=O)NC[C@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000036375708 JD Annotated Mild C=CC[C@@]1(C(=O)NC[C@@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000036375710 JD Annotated Mild C=CC[C@]1(C(=O)NC[C@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000036376016 JD Annotated Mild C=CC[C@]1(C(=O)NC[C@@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000036376018 JD Annotated Mild CN(C)CCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1ccc(O)cc1 ZINC000036376639 JD Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCN)[C@@H](c3cccc(OCCO)c3)N2C1=O ZINC000036376641 JD Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000036376710 JD Annotated Anodyne COC(=O)c1cc2cc(O)c(-c3c(O)cc4cc(C(=O)OC)oc(=O)c4c3O)c(O)c2c(=O)o1 ZINC000036378639 JD Annotated Anodyne C=CCN1c2ccccc2[C@]23CCC(=O)N(CCOC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000036381569 JD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000036381583 JD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000036381584 JD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000036381588 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCCC2)C3=N1 ZINC000036381591 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1 ZINC000036381592 JD Annotated Anodyne COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O ZINC000036383999 JD Annotated Anodyne COCCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCCOC ZINC000036384187 JD Annotated Anodyne COCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1 ZINC000036384201 JD Annotated Anodyne C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O ZINC000036384205 JD Annotated Mild CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)CCC[C@@H]13 ZINC000036384602 JD Annotated Anodyne NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1 ZINC000036386739 JD Annotated Anodyne NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1 ZINC000036386761 JD Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]12C ZINC000036389004 JD Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]12C ZINC000036389005 JD Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]12C ZINC000036389014 JD Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]12C ZINC000036389015 JD Annotated Anodyne COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(N3CCN(C)CC3)CC2)c(C)c1 ZINC000036411711 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H](OC(=O)C(C)C)[C@@](C)(O)C[C@@H](O)C[C@H](C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@H]12 ZINC000036412885 JD Annotated Mild in-vitro C=C1C(=O)O[C@H]2[C@H](OC(=O)C(C)C)[C@@](C)(O)C[C@@H](O)C[C@H](C)C(=O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]12 ZINC000036412886 JD Annotated Mild in-vitro CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H]2OC(C)(C)O[C@H]12 ZINC000036414332 JD Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H]2OC(C)(C)O[C@@H]12 ZINC000036414333 JD Annotated Anodyne CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@H]12 ZINC000036414334 JD Annotated Anodyne Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)[C@@H]5CCCN5)OC4=O)cc3F)cn2)n1 ZINC000036436213 JD Annotated Anodyne CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(=N)N)cc2)C1=O)[C@@H](CC(=O)O)c1ccccc1 ZINC000036445507 JD Annotated Anodyne CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O ZINC000036496853 JD Annotated Anodyne CC1(C)[C@@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O ZINC000036496855 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377795140 JD Annotated Bother CC(=O)OCON[N+](=O)N(C)CCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccccc1 ZINC000377803820 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)Oc1cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377806644 JD Annotated Reactive CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000377810241 JD Annotated Bother O=C(CC(Cl)(Cl)Cl)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377840463 JD Annotated Bother CN1CCC2(CC1)C(=O)N=c1ccc(=c3ccc4[n+](n3)[C@H](Cc3ccc5ncccc5c3)[N]N=4)cc12 ZINC000377841243 JD Annotated Anodyne CN1CCC2(CC1)C(=O)N=c1ccc(=c3ccc4[n+](n3)[C@@H](Cc3ccc5ncccc5c3)[N]N=4)cc12 ZINC000377841244 JD Annotated Anodyne CC1=c2cc(Cl)ccc2=N/C1=C(\O)N1CCc2c(cnc(C)c2CNS(=O)(=O)N(C)C)C1 ZINC000377845413 JD Annotated Anodyne CC1=c2cc(Cl)ccc2=N/C1=C(/O)N1CCc2c(cnc(C)c2CNS(=O)(=O)N(C)C)C1 ZINC000377845415 JD Annotated Anodyne CC(=O)O[C@@H]1CO[C@H](n2c(O)c(N=NC(N)=S)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000377871791 JD Annotated Clean CC(=O)O[C@@H]1[C@@H](n2c(O)c(N=NC(N)=S)c3ccccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000377871792 JD Annotated Clean CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1c(O)c(N=NC(N)=S)c2ccccc21 ZINC000377871793 JD Annotated Clean CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2c(O)c(N=NC(N)=S)c3ccccc32)[C@@H]1OC(C)=O ZINC000377871794 JD Annotated Clean O=C(N/N=C1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21)OCc1ccccc1 ZINC000038149206 JD Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3CC[C@@H]12)OCc1ccccc1 ZINC000038149210 JD Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSc4ccccc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000038150256 JD Annotated Mild CCN1C(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C(=O)[C@]1(C)c1ccc(C(=N)N)cc1 ZINC000038150723 JD Annotated Anodyne COc1cc([C@H](C)OC(=O)[C@H]2CS/C(=c3/nc4c(s3)=CC(=O)C=C4)N2)c([N+](=O)[O-])cc1OC ZINC000038167173 JD Annotated Mild N/C(=N\O)c1c(Br)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 ZINC000038171280 JD Annotated Mild CN(NC(=O)CC(=O)NN(C)C(=S)c1ccc(C#N)cc1)C(=S)c1ccc(C#N)cc1 ZINC000038218542 JD Annotated Reactive C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000038232437 JD Annotated Mild in-vitro biogenic C=C1CC[C@H]2[C@@](C)(CC[C@@H](OS(=O)(=O)O)[C@@]2(C)CO)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O ZINC000038250623 JD Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](OS(=O)(=O)O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)OC[C@H]1S(=O)(=O)O ZINC000038290805 JD Annotated Mild C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C ZINC000038309922 JD Annotated Mild CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C\c3ccc(O)cc3)[C@@H]12 ZINC000038310184 JD Annotated Anodyne in-vitro biogenic C[C@@H](OP(=O)(O)O)[C@H](NC(=O)/C=C/CCCCSSCCS(=O)(=O)O)C(=O)O ZINC000038321463 JD Annotated Reactive CC(=O)O[C@H]1C(=O)/C(C)=C/C[C@H](O)/C(CO)=C/[C@H](OC(C)=O)[C@@H]2C[C@H](O)C(C)=C1C2(C)C ZINC000038321696 JD Annotated Mild in-vitro biogenic CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O ZINC000038335842 JD Annotated Anodyne CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000038336110 JD Annotated Anodyne in-vitro biogenic CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000038336111 JD Annotated Anodyne CC(C)[C@H](N)C(=O)OC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 ZINC000038336686 JD Annotated Anodyne CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000038348175 JD Annotated Anodyne in-vitro biogenic CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000038348176 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 ZINC000038390614 JD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)c2c3c(n(C#N)c2[C@@H](OC(=O)C(C)C)[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000038431779 JD Annotated Clean CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc[nH]4)CC3)c(F)c2)C(=O)O1 ZINC000038461002 JD Annotated Anodyne CN(NC(=O)CC(=O)NN(C)C(=S)c1cccc(C#N)c1)C(=S)c1cccc(C#N)c1 ZINC000038470572 JD Annotated Reactive CC[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000038515823 JD Annotated Clean C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(=O)CC[C@]3(C)[C@H]2CC1 ZINC000038660493 JD Annotated Mild O=C([C@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000038665611 JD Annotated Anodyne investigational N/C(S)=N/N=C/c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 ZINC000038801628 JD Annotated Mild CCC(=O)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O ZINC000038802463 JD Annotated Clean C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)OC(C)=O)[C@H]12 ZINC000038802515 JD Annotated Bother C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@H]12 ZINC000038802517 JD Annotated Bother CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000038843331 JD Annotated Anodyne C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(=O)CC[C@]21C ZINC000038851297 JD Annotated Mild O=S(=O)(O)O/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](OS(=O)(=O)O)O2 ZINC000038909946 JD Annotated Clean O=S(=O)(O)O/C=C/c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OS(=O)(=O)O)O2 ZINC000038909948 JD Annotated Clean O=S(=O)(O)O/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OS(=O)(=O)O)O2 ZINC000038909951 JD Annotated Clean O=S(=O)(O)O/C=C/c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](OS(=O)(=O)O)O2 ZINC000038909953 JD Annotated Clean Cc1ccc(S(=O)(=O)n2ccc(CN3CCN(c4ccc(Cl)nn4)CC3)c(O)c2=O)cc1 ZINC000038911329 JD Annotated Anodyne C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000038943303 JD Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 ZINC000039014433 JD Annotated Anodyne COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(C#N)c1)N(C)[C@H]2c1cccc(C#N)c1 ZINC000039014969 JD Annotated Mild CC(=O)O[C@H]1CC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@H]3C)[C@@]2(C)[C@H]1OC(C)=O ZINC000039067704 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H](OC(=O)C(C)C)[C@](C)(O)C[C@@H](O)C[C@H](C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@H]12 ZINC000039070208 JD Annotated Mild C=CC[N+](C)(CCNC(=O)CNC(=O)CNC(=O)C[N+]1(CC=C)CCCCC1)Cc1ccccc1 ZINC000039072571 JD Annotated Mild NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21 ZINC000039153190 JD Annotated Anodyne in-vivo C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000039165816 JD Annotated Mild in-vitro biogenic NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)C1CCCCC1 ZINC000039346344 JD Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)c1ccccc1 ZINC000039346347 JD Annotated Anodyne CCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O ZINC000039346349 JD Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)C1CCCC1 ZINC000039346351 JD Annotated Anodyne CC(C)CS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O ZINC000039378684 JD Annotated Anodyne COc1ccc(CCNC(=O)c2ccc(C/N=c3/c(N4CCOCC4)c(O)c3=O)cc2)cc1OC ZINC000004005054 JD Annotated Anodyne N#C[C@H](C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1 ZINC000004015203 JD Annotated Mild CN(C)c1ccc(C(C2=C(O)N3CCS[C@@H]3NC2=O)C2=C(O)N3CCS[C@@H]3NC2=O)cc1 ZINC000004030285 JD Annotated Anodyne CN(C)c1ccc(C(C2=C(O)N3CCS[C@H]3NC2=O)C2=C(O)N3CCS[C@@H]3NC2=O)cc1 ZINC000004030286 JD Annotated Anodyne Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 ZINC000004035128 JD Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1OC ZINC000004039613 JD Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1OC ZINC000004039616 JD Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1OC ZINC000004039618 JD Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1OC ZINC000004039620 JD Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCOCCO)cc1 ZINC000004039647 JD Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCOCCO)cc1 ZINC000004039655 JD Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCOCCO)cc1 ZINC000004039662 JD Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCOCCO)cc1 ZINC000004039670 JD Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC ZINC000004039787 JD Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC ZINC000004039794 JD Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC ZINC000004039800 JD Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC ZINC000004039804 JD Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004049094 JD Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004049095 JD Annotated Bother O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004049096 JD Annotated Bother O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004049097 JD Annotated Bother COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004049178 JD Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004049179 JD Annotated Bother COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004049180 JD Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004049181 JD Annotated Bother Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12 ZINC000004057338 JD Annotated Anodyne Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc2n(C)c1=O ZINC000004078064 JD Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1 ZINC000004081006 JD Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1 ZINC000004081009 JD Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1 ZINC000004081012 JD Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1 ZINC000004081013 JD Annotated Anodyne Cc1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(O)c1[C@H](O)[C@H]2O)C(=O)c1c(O)cc(O)cc1C3=O ZINC000004097260 JD Annotated Clean in-vitro CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000004097945 JD Annotated Anodyne in-vitro biogenic C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 ZINC000004098064 JD Annotated Mild in-vitro biogenic C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000004098111 JD Annotated Mild in-vitro CC(C)(Oc1ccc([C@@H]2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000004099181 JD Annotated Anodyne in-vitro CC(C)(Oc1ccc([C@H]2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000004099182 JD Annotated Anodyne in-vitro CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000004101123 JD Annotated Anodyne CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCC[C@@H]4C3=O)c2)CC1 ZINC000004101468 JD Annotated Anodyne CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCC[C@H]4C3=O)c2)CC1 ZINC000004101469 JD Annotated Anodyne CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1 ZINC000004101569 JD Annotated Anodyne CCOC(=O)[C@H]1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1 ZINC000004101570 JD Annotated Anodyne C[C@H]1C(S[C@@H]2N[C@H](C(=O)Nc3cccc(C(=O)O)c3)CS2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000004102290 JD Annotated Anodyne in-vitro C[C@@H]1C(S[C@@H]2N[C@H](C(=O)Nc3cccc(C(=O)O)c3)CS2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000004102291 JD Annotated Anodyne in-vitro C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3N[C@H](C(=O)Nc4cccc(C(=O)O)c4)CS3)[C@H](C)[C@@H]12 ZINC000004102292 JD Annotated Anodyne in-vitro C[C@@H]1C(S[C@@H]2N[C@H](C(=O)Nc3cccc(C(=O)O)c3)CS2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@H]12 ZINC000004102293 JD Annotated Anodyne in-vitro CN(C(=O)Cn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2sccc21)C1CCCCC1 ZINC000004148713 JD Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCOCCO ZINC000004152124 JD Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCOCCO ZINC000004152125 JD Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCOCCO ZINC000004152127 JD Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCOCCO ZINC000004152130 JD Annotated Bother O=C1N[C@H]2SCCCN2C(O)=C1C(C1=C(O)N2CCCS[C@@H]2NC1=O)c1ccc(O)cc1 ZINC000004174679 JD Annotated Anodyne O=C1N[C@@H]2SCCCN2C(O)=C1C(C1=C(O)N2CCCS[C@@H]2NC1=O)c1ccc(O)cc1 ZINC000004174680 JD Annotated Anodyne C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O ZINC000004175709 JD Annotated Mild O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 ZINC000004195263 JD Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1 ZINC000004213435 JD Annotated Anodyne in-man COCCn1c(=NC(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21 ZINC000004295476 JD Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356305 JD Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)c1cc(OCc2ccc(C(=N)N)cc2)no1)C(=O)OC ZINC000004424113 JD Annotated Anodyne C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000040165223 JD Annotated Mild in-man endogenous O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000040368679 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 ZINC000040368680 JD Annotated Anodyne Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc1CC2 ZINC000040379663 JD Annotated Bother CC/C=C\[C@H]1OC(C)(C)O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040392528 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)C[C@@H](O)C[C@H](C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]12 ZINC000040392680 JD Annotated Mild in-vitro C=C1C(=O)O[C@H]2[C@H](OC(=O)C(C)C)[C@@](C)(O)C[C@@H](O)C[C@H](C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]12 ZINC000040392907 JD Annotated Mild in-vitro CC(C)[C@H]1C(=O)/C(=C2\NS(=O)(=O)c3c(OCCC(N)=O)cccc32)C(=O)N1Cc1ccccc1 ZINC000040393603 JD Annotated Mild O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCCCC1 ZINC000040393630 JD Annotated Anodyne O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCCCC1 ZINC000040393633 JD Annotated Anodyne Cc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1 ZINC000040394293 JD Annotated Anodyne C[C@@]12CCC[C@]3(C)c4cc5c(cc4C(=O)[C@](O)(OC1)[C@H]23)C(=O)C1=C(NCCS1(=O)=O)C5=O ZINC000040394717 JD Annotated Mild in-vitro CNC(=O)c1cc(F)ccc1CN1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O ZINC000040395328 JD Annotated Anodyne Nn1c(SCC(=O)c2c(O)on[n+]2-c2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O ZINC000040395813 JD Annotated Anodyne O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccnnc2)cc1 ZINC000040412444 JD Annotated Anodyne COc1cc2c(=O)n(CCN(C)CC(N)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 ZINC000040420675 JD Annotated Bother N=C(N)NCCCCNC(=O)Oc1cc(Br)c(O)c(Br)c1CC(N)=O ZINC000040422990 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)S3(=O)=O)c(F)c2)C(=O)O1 ZINC000040424154 JD Annotated Anodyne CN(CC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040425014 JD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C ZINC000040430216 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)c(F)c2)C(=O)O1 ZINC000040430852 JD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C ZINC000040431331 JD Annotated Anodyne CSc1c(O)c2c(c(O)c1SC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C ZINC000040440086 JD Annotated Mild C[C@@H]1C[C@H](N)C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000040449375 JD Annotated Clean C[C@@H]1C[C@@H](N)C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000040449379 JD Annotated Clean CO[C@@H]1[C@H](N)C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000040449383 JD Annotated Clean CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H]1N ZINC000040449385 JD Annotated Clean O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)NCCN3CCOCC3)cc21 ZINC000040450512 JD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@@](C)(O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000040454200 JD Annotated Clean Nc1cc(=O)[nH]c(-c2cc(I)c(O)c(I)c2)n1 ZINC000040455534 JD Annotated Anodyne CC(=O)[C@@]1(O)Cc2c3c(c(O)c(O)c2[C@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000040460498 JD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)C[C@H]2C)C[C@H](N)[C@@H]1O ZINC000040460521 JD Annotated Anodyne CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000040460533 JD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](OCCOC(=O)c3cnc4ccccc4n3)C[C@H]2C)C[C@H](N)[C@@H]1O ZINC000040461389 JD Annotated Anodyne CC(C)=CCc1c(O)n(Cc2ccc([S@](C)=O)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000040465343 JD Annotated Anodyne CC(C)=CCc1c(O)n(Cc2ccc([S@@](C)=O)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000040465345 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](CSc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 ZINC000040466074 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 ZINC000040466426 JD Annotated Anodyne CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c(C(=O)Nc4ccccc4)c(=O)n3c2C1=O ZINC000040466771 JD Annotated Anodyne Nc1nc(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n[nH]1 ZINC000040480342 JD Annotated Mild CN(CC[N+](C)(C)Cc1ccccc1)C(=O)CN(C)C(=O)CN(C)C(=O)C[N+]1(C)CCCCC1 ZINC000040498284 JD Annotated Mild C/C(N)=N/Cc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 ZINC000040505066 JD Annotated Mild CC[C@@H](C)S(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O ZINC000040505455 JD Annotated Anodyne CC[C@H](C)S(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O ZINC000040505458 JD Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)O)c(S(=O)(=O)C2CCCCC2)cc1NCc1ccco1 ZINC000040505584 JD Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)Cc1ccccc1 ZINC000040506143 JD Annotated Anodyne CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000040520496 JD Annotated Anodyne CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000040520591 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000040533431 JD Annotated Anodyne Cc1ccc(N[C@]23c4cc(C)ccc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000040533433 JD Annotated Anodyne CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCNCC2)c(O)c(N2CCNCC2)c1 ZINC000040564050 JD Annotated Clean COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(=O)OCCO)cc1 ZINC000040564623 JD Annotated Anodyne COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCNCC2)c(O)c(N2CCNCC2)c1 ZINC000040565186 JD Annotated Clean NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccncc4)CC3)c(F)c2)C(=O)O1 ZINC000040567054 JD Annotated Anodyne COc1nsc(OCCOCCOCCOCCOc2nsnc2[C@H]2C=CCCN2C)n1 ZINC000040575647 JD Annotated Anodyne COc1nsc(OCCOCCOCCOCCOc2nsnc2[C@@H]2C=CCCN2C)n1 ZINC000040575649 JD Annotated Anodyne O=C1NC(=O)C(c2cnc3cccnn23)=C1C1=CN2CCN(C(=O)N3CCCCC3)CC3=CC=C[C@@H]1[C@@H]32 ZINC000040614153 JD Annotated Anodyne O=C1NC(=O)C(c2cnc3cccnn23)=C1C1=CN2CCN(C(=O)N3CCCCC3)CC3=CC=C[C@H]1[C@@H]32 ZINC000040614155 JD Annotated Anodyne CCOC(=O)c1ccc(Cn2c(O)c(CC=C(C)C)c(=O)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 ZINC000040632038 JD Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1[S@](=O)c1ccccc1 ZINC000040632442 JD Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1[S@@](=O)c1ccccc1 ZINC000040632445 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@H](N)CCO)cc4)C3)[C@H](C)[C@H]12 ZINC000040639721 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@@H](N)CCO)cc4)C3)[C@H](C)[C@H]12 ZINC000040639723 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CNCCO)cc4)C3)[C@H](C)[C@H]12 ZINC000040639965 JD Annotated Anodyne CC(C)(C)S(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O ZINC000040640056 JD Annotated Anodyne C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000040662322 JD Annotated Anodyne C[n+]1cccc(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000040662325 JD Annotated Anodyne C=CCn1c(=O)n([C@@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000040698174 JD Annotated Anodyne C=CCn1c(=O)n([C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21 ZINC000040698176 JD Annotated Anodyne COC(=O)[C@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccccn1)N(C)[C@H]2c1ccccn1 ZINC000040743003 JD Annotated Bother COC(=O)[C@H](C)N[P@](=O)(OC[C@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 ZINC000040743345 JD Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(-c4ccccc4)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000040752878 JD Annotated Anodyne CO/C(S)=N/C[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 ZINC000040763408 JD Annotated Mild N/C(CN1CCN(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1)=N\O ZINC000040764126 JD Annotated Mild O=C1NC(=O)C(c2cncc3ccoc23)=C1C1=CN2CCN(C(=O)N3CCOCC3)CC3=CC=C[C@@H]1[C@@H]32 ZINC000040781842 JD Annotated Anodyne O=C1NC(=O)C(c2cncc3ccoc23)=C1C1=CN2CCN(C(=O)N3CCOCC3)CC3=CC=C[C@H]1[C@@H]32 ZINC000040781843 JD Annotated Anodyne COC1=C/C(=N/c2c(C)c(O)c3c(c2O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)C=CC1=N ZINC000040810493 JD Annotated Mild Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H](O)CO[C@@H]23)c1 ZINC000040818404 JD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O[C@@H]2CCCCO2)[C@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@]21CO1 ZINC000040818412 JD Annotated Reactive CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCCn3cncn3)c2n1 ZINC000040845785 JD Annotated Anodyne CCOC(=O)C1CCN(c2ncnc(Oc3ccc(S(N)(=O)=O)cc3)c2[N+](=O)[O-])CC1 ZINC000040846119 JD Annotated Bother CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000040847294 JD Annotated Clean CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000040847296 JD Annotated Clean Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)cc1CC2 ZINC000040848621 JD Annotated Bother CC(C)[C@H]1C(=O)/C(=C2\NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)N1Cc1ccccc1 ZINC000040862708 JD Annotated Mild NC(=O)C[C@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21 ZINC000040863514 JD Annotated Anodyne CC(C)c1ccc(CCNS(=O)(=O)c2cc(/C(N)=N/O)ccc2O)c(OCC(=O)O)c1 ZINC000040864201 JD Annotated Mild CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCCN3CCOCC3)c2n1 ZINC000040864530 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)[C@@H]([C@@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000040865370 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)[C@@H]([C@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000040865372 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)[C@H]([C@@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000040865374 JD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)[C@H]([C@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000040865376 JD Annotated Anodyne Cc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 ZINC000040873852 JD Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4C(=O)[C@H](O)[C@]3(C2)[C@@H]1O ZINC000040874544 JD Annotated Mild CCCCCC[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040876051 JD Annotated Mild CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)Cc2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000040876894 JD Annotated Anodyne CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32[C@H](O)[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1 ZINC000040880317 JD Annotated Anodyne N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O ZINC000040891735 JD Annotated Clean COC(=O)[C@]12Oc3cc4c(c(OC)c3C(=O)C1=C(O)[C@@H]1O[C@@H]1[C@@H]2O)-c1cccc2c(=O)on(c12)C4 ZINC000040901478 JD Annotated Mild COCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1 ZINC000040933115 JD Annotated Mild COCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1 ZINC000040933118 JD Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)C)nn2)O1 ZINC000040934296 JD Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)C)nn2)O1 ZINC000040934297 JD Annotated Mild Cc1nc(-c2nc(N3CCN(S(C)(=O)=O)CC3)[nH]c2-c2ccc3ncnn3c2)ccc1F ZINC000040934806 JD Annotated Anodyne CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1 ZINC000040935418 JD Annotated Anodyne CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000040937019 JD Annotated Anodyne in-vitro biogenic CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]12 ZINC000040937348 JD Annotated Anodyne in-vitro biogenic CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(CN(C)Cc3ccccc3)=C(C)C2=O)[C@H]1O ZINC000040949873 JD Annotated Mild CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000040950351 JD Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]2([C@@H](O)O3)[C@H]1OC(C)=O ZINC000040951277 JD Annotated Anodyne CC(=O)Nc1ccc(S(=O)(=O)N(CCOC(=O)C(C)(C)C)Cn2cc(C)c(=O)[nH]c2=O)cc1 ZINC000040952278 JD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@H](OC)C(=O)[C@H](O)[C@@H](C)O)C3 ZINC000040957148 JD Annotated Anodyne COCCOCCOCCOC(=O)c1cc(O)c(O)c(OC(=O)c2ccc(O)c(O)c2O)c1 ZINC000040974959 JD Annotated Clean CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCCN21 ZINC000040975788 JD Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]4C(=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O ZINC000042851458 JD Annotated Mild C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]31C ZINC000042851773 JD Annotated Mild C[C@H](/C=C/[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)CO ZINC000042852476 JD Annotated Anodyne C[C@@H](/C=C/[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)CO ZINC000042852479 JD Annotated Anodyne CC(=O)OC[C@]1([C@H]2Cc3oc(cc3C=O)[C@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@]4(O[C@@H]34)[C@H](OC(C)=O)C2)CO1 ZINC000042875967 JD Annotated Anodyne CC(=O)OC[C@@]1([C@H]2Cc3oc(cc3C=O)[C@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@]4(O[C@@H]34)[C@H](OC(C)=O)C2)CO1 ZINC000042875971 JD Annotated Anodyne CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000042876335 JD Annotated Anodyne in-vitro biogenic CCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000042888604 JD Annotated Mild CC(=O)O[C@@H]1C[C@@]2(O)CC[C@@H]3[C@H]([C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)C[C@@H]1O ZINC000042888857 JD Annotated Anodyne N=C(N)NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(=O)O)c1Br ZINC000042889087 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@H]2[C@@H](O)C[C@H]3[C@@H](CC[C@@H]4[C@@H](O)[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13 ZINC000042891015 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@H]2[C@@H](O)C[C@H]3[C@@H](CC[C@@H]4[C@@H](O)[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13 ZINC000042891019 JD Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3 ZINC000042891425 JD Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CN)C3=O)ccc2o1 ZINC000042963936 JD Annotated Mild Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCC[C@H]4CN)C3=O)ccc2o1 ZINC000042963942 JD Annotated Mild N=C(N)NCCCCNC(=O)C1=NOC2(C=C(Br)C(=O)C(Br)=C2)C1 ZINC000042964832 JD Annotated Mild Cc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1Cl ZINC000042965675 JD Annotated Mild COc1cnc(-n2ccnn2)c2[nH]cc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 ZINC000043012952 JD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(F)(F)F)CC4)c(F)c3)C(=O)O2)nn1 ZINC000043014604 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043018003 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043018006 JD Annotated Anodyne COc1cc2c(=O)n(CCN(CCO)CCO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 ZINC000043018648 JD Annotated Bother Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4[C@H]5CC[C@@H]4CNC5)C3=O)ccc2o1 ZINC000043019463 JD Annotated Mild COc1cc2c(=O)n(CCNC(CO)CO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 ZINC000043022406 JD Annotated Bother Cc1ccc(-c2nn(Cc3nn(CN4CCN(C)CC4)c(=S)n3-c3ccccc3)c(=O)n2N)cc1 ZINC000043025271 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(S(=O)(=O)CCCO[N+](=O)[O-])cc1 ZINC000043025403 JD Annotated Anodyne N=C(N)NCCCCCNC(=O)C1=NOC2(C=C(Br)C(=O)C(Br)=C2)C1 ZINC000043063709 JD Annotated Mild CCCCCCCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043066442 JD Annotated Mild CCCCCCCOC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043066450 JD Annotated Mild CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043067848 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043067852 JD Annotated Anodyne CN1CCC(N2CCN(C(=O)Cn3cnc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1 ZINC000043068322 JD Annotated Anodyne COc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@H](O)[C@H](O)[C@H](O)CO ZINC000043069508 JD Annotated Mild COc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO ZINC000043069516 JD Annotated Mild COc1ccc(/C=N/c2[nH]c3nnc(C)n3c(=O)c2S(=O)(=O)N/N=C/c2cccs2)cc1 ZINC000043071729 JD Annotated Mild CCOC(=O)CNC(=O)[C@@H](OC(=O)CCCN)c1cc(=O)oc2cc(N(CC)CC)ccc12 ZINC000043077396 JD Annotated Anodyne CCOC(=O)CNC(=O)[C@H](OC(=O)CCCN)c1cc(=O)oc2cc(N(CC)CC)ccc12 ZINC000043077400 JD Annotated Anodyne COc1ccc2c(c1)/C(=N/NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)N2CN1CCOCC1 ZINC000043078576 JD Annotated Reactive CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H]5OC[C@@H]2N35)N4C)C1=O ZINC000043100609 JD Annotated Mild CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O ZINC000043100613 JD Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)nn2)cc1 ZINC000043120397 JD Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)nn2)cc1 ZINC000043120399 JD Annotated Mild O=c1cnc2ccc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 ZINC000043175593 JD Annotated Anodyne O=C(Nc1ncns1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1 ZINC000043178793 JD Annotated Anodyne CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@@](=O)C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000043193727 JD Annotated Anodyne in-man C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCCCC1 ZINC000043199502 JD Annotated Anodyne C[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCCCC1 ZINC000043199503 JD Annotated Anodyne CC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12 ZINC000043206263 JD Annotated Anodyne C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12 ZINC000043206264 JD Annotated Anodyne O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1 ZINC000043207367 JD Annotated Reactive CCCCCCCCSC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O ZINC000043226378 JD Annotated Mild CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043226432 JD Annotated Mild CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043226434 JD Annotated Mild CC1=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 ZINC000043284978 JD Annotated Anodyne CC1=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 ZINC000043284981 JD Annotated Anodyne CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](NC(C)=O)[C@H](CC(=O)O)O[C@H](CO)[C@@H]1O ZINC000043300186 JD Annotated Mild CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@@H](NC(C)=O)[C@H](CC(=O)O)O[C@H](CO)[C@@H]1O ZINC000043300188 JD Annotated Mild CCCCCCCCSC[S@@](=O)C[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O ZINC000043352794 JD Annotated Mild CCCCCCCCSC[S@](=O)C[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O ZINC000043352796 JD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5ccccc5s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043426907 JD Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5ccccc5s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043426909 JD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCc4ccccc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043426914 JD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5cc(Cl)ccc5o4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043427085 JD Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5cc(Cl)ccc5o4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043427087 JD Annotated Mild CC(=O)C1=C(NNC(=O)c2ccccn2)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 ZINC000043443106 JD Annotated Reactive COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@H]4[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H]4[C@@H]3CC[C@@H]21 ZINC000043553003 JD Annotated Anodyne COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@H]4[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H]4[C@H]3CC[C@@H]21 ZINC000043553007 JD Annotated Anodyne CC(C)[C@@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O ZINC000043617554 JD Annotated Anodyne CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O ZINC000043617556 JD Annotated Anodyne O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@H](O)[C@H](O)CO ZINC000043663900 JD Annotated Mild O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@@H](O)[C@H](O)CO ZINC000043663903 JD Annotated Mild O=C(NC[C@H]1CN(c2cc(F)c(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl ZINC000044031865 JD Annotated Reactive C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[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 ZINC000044360514 JD Annotated Mild CCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000044405487 JD Annotated Mild C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4C(=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000044405664 JD Annotated Mild C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4C(=O)[C@H](O)[C@]3(C2)[C@@H]1OC(C)=O ZINC000044405731 JD Annotated Mild C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000044405928 JD Annotated Mild C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000044416854 JD Annotated Mild CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000044418452 JD Annotated Reactive C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CCC[C@H](C)COC(=O)[C@H](NN)C(F)(F)F ZINC000044460353 JD Annotated Anodyne C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CCC[C@H](C)COC(=O)[C@@H](NN)C(F)(F)F ZINC000044460354 JD Annotated Anodyne C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@@H](O)[C@@H]1O ZINC000004654731 JD Annotated Clean in-vitro C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@@H](O)[C@@H]1O ZINC000004654732 JD Annotated Clean in-vitro C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2cc(O)c4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@@H](O)[C@@H]1O ZINC000004654734 JD Annotated Clean in-vitro Cc1sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 ZINC000004799550 JD Annotated Anodyne Cc1sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 ZINC000004799552 JD Annotated Anodyne O=C1c2ccccc2C(=O)c2c(Nc3cccc(S(=O)(=O)N(CCO)CCO)c3)ccc(O)c21 ZINC000004973205 JD Annotated Clean CC(=O)O[C@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)O ZINC000004984371 JD Annotated Clean in-vitro CC1(C)NC(N)=NC(=N)N1OCc1ccc2ccccc2c1CON1C(=N)N=C(N)NC1(C)C ZINC000045192546 JD Annotated Anodyne COc1ccc2nccc(CCN3C[C@@H](O)[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000045195872 JD Annotated Anodyne COc1ccc2nccc(CCN3C[C@@H](O)[C@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000045195875 JD Annotated Anodyne COc1ccc2nccc(N3CCN(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045196361 JD Annotated Anodyne COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4cc(F)c5c(c4)NC(=O)CO5)C3)c2n1 ZINC000045201264 JD Annotated Anodyne CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]ncc34)C[C@H]2C)cn1 ZINC000045244980 JD Annotated Anodyne CC#CCN1c2ccc(OC)cc2[C@]23CCC(=O)N(CCOC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000045245180 JD Annotated Mild CC#CCN1c2ccc(OC)cc2[C@]23CCC(=O)N(CCOC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000045245181 JD Annotated Mild CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3cccc(CO[N+](=O)[O-])c3)CO[C@H]12 ZINC000045245384 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3CO[N+](=O)[O-])CO[C@H]12 ZINC000045245524 JD Annotated Anodyne CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccc(CO[N+](=O)[O-])cc3)CO[C@H]12 ZINC000045253352 JD Annotated Anodyne CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]cnc34)C[C@H]2C)cn1 ZINC000045254134 JD Annotated Anodyne CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4ncccc34)C[C@H]2C)cn1 ZINC000045254508 JD Annotated Anodyne CN1C(=N)C([C@@H](CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=N)N(C)C1=O ZINC000045255072 JD Annotated Anodyne COCC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000045256178 JD Annotated Bother CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccn3CC3CC3)C[C@H]2C)cn1 ZINC000045283914 JD Annotated Anodyne CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3n[nH]c4ccccc34)C[C@H]2C)cn1 ZINC000045285687 JD Annotated Anodyne CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]ccc34)C[C@H]2C)cn1 ZINC000045285689 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 ZINC000045286088 JD Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 ZINC000045287132 JD Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 ZINC000045298563 JD Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 ZINC000045298982 JD Annotated Bother CCCN1C=CC=c2o/c(=C/C=c3\s/c(=C\c4sc5ccccc5[n+]4C)n(CC)c3=O)nc21 ZINC000045315381 JD Annotated Anodyne CN(C(=O)c1ccccc1)[C@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 ZINC000045319168 JD Annotated Bother CN(C(=O)c1ccccc1)[C@@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 ZINC000045319172 JD Annotated Bother O=C1O[C@@H](COC(=O)N2O[C@H]3C=C[C@@H]2C3)CN1c1ccc(N2CCS(=O)CC2)c(F)c1 ZINC000045339044 JD Annotated Anodyne O=C1O[C@@H](COC(=O)N2O[C@@H]3C=C[C@H]2C3)CN1c1ccc(N2CCS(=O)CC2)c(F)c1 ZINC000045339046 JD Annotated Anodyne CC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NN[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000045339664 JD Annotated Reactive O=C(CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](CO)C(=O)OCc1ccccc1 ZINC000045348664 JD Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](CO)C(=O)OCc1ccccc1 ZINC000045348667 JD Annotated Anodyne C[C@@H](O)[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)C(=O)OCc1ccccc1 ZINC000045353938 JD Annotated Anodyne CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)NC[C@H](O)CO)cc4c3[nH]c3ccccc34)nc2C1=O ZINC000045356668 JD Annotated Mild CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)NC[C@@H](O)CO)cc4c3[nH]c3ccccc34)nc2C1=O ZINC000045356670 JD Annotated Mild CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H]2C[C@]3(C=C[C@H]2O)OC(C)(C)OC3=O)cc1OC(C)=O ZINC000045357326 JD Annotated Anodyne CCN(CCN(CC)S(=O)(=O)c1cc(O)ccc1O)S(=O)(=O)c1cc(O)ccc1O ZINC000045358145 JD Annotated Anodyne CC(=O)[C@@](O)(CCCNC(=O)c1cc(Br)c(Br)n1C)CC(=O)O ZINC000045358739 JD Annotated Anodyne CC(=O)[C@](O)(CCCNC(=O)c1cc(Br)c(Br)n1C)CC(=O)O ZINC000045358741 JD Annotated Anodyne CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)NCCO)cc4c3[nH]c3ccccc34)nc2C1=O ZINC000045365508 JD Annotated Mild CCN(CCN(CC)S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1 ZINC000045368132 JD Annotated Clean COCCN(C[C@H](O)CNC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1c(C)noc1C ZINC000045372109 JD Annotated Anodyne COCCN(C[C@@H](O)CNC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1c(C)noc1C ZINC000045372115 JD Annotated Anodyne CS(=O)(=O)O[C@H]1[C@@H](Cl)CCC[C@H]1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1 ZINC000045386460 JD Annotated Reactive CS(=O)(=O)O[C@@H]1[C@@H](Cl)CCC[C@H]1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1 ZINC000045386463 JD Annotated Reactive CS(=O)(=O)O[C@H]1[C@@H](Cl)CCC[C@@H]1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1 ZINC000045386466 JD Annotated Reactive CS(=O)(=O)O[C@@H]1[C@@H](Cl)CCC[C@@H]1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1 ZINC000045386470 JD Annotated Reactive NC(=O)CC[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)C(=O)OCc1ccccc1 ZINC000045387471 JD Annotated Anodyne O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1cccc(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000045390363 JD Annotated Clean CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(CCO)CC2)o1 ZINC000045494977 JD Annotated Anodyne O=C1C2=C(C(=O)c3ncccc31)[C@]1(CS2)NC(=O)N(c2ccc(N3CCOCC3)cc2)C1=O ZINC000045495633 JD Annotated Mild O=C1C2=C(C(=O)c3ncccc31)[C@@]1(CS2)NC(=O)N(c2ccc(N3CCOCC3)cc2)C1=O ZINC000045495635 JD Annotated Mild CN(Cc1ccc(S(C)(=O)=O)cc1)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000473089782 JD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(CBr)on3)c(O)nc2=O)C[C@@H]1OC(C)=O ZINC000473090245 JD Annotated Reactive O=C(NO)c1ccc(CN2C(=O)c3ccc(I)cc3S2(=O)=O)cc1 ZINC000473098421 JD Annotated Anodyne COc1cc(Nc2ncc(-c3nc4cnccc4s3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)ccn1 ZINC000473099751 JD Annotated Anodyne COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)O[C@H]3[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@H]1OC ZINC000473105560 JD Annotated Mild COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)O[C@@H]3[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@H]1OC ZINC000473105561 JD Annotated Mild CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ncnc(O)c12 ZINC000473109207 JD Annotated Anodyne COc1cc(Nc2ncc(-c3nc4ccncc4s3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)ccn1 ZINC000473109497 JD Annotated Anodyne CN(C)CCCNC(=O)[C@@H]1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21 ZINC000473113690 JD Annotated Clean CN(C)CCCNC(=O)[C@H]1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21 ZINC000473113691 JD Annotated Clean N=c1nc2c(ncn2CCCCn2cc(Cn3cnc4c(Cl)[nH]c(=N)nc43)nn2)c(Cl)[nH]1 ZINC000473114066 JD Annotated Anodyne CN(C)CCNC(=O)[C@@H]1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21 ZINC000473114921 JD Annotated Clean CN(C)CCNC(=O)[C@H]1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21 ZINC000473114927 JD Annotated Clean CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21 ZINC000473117991 JD Annotated Anodyne COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N=c4cnn(C5COC5)[nH]4)cc3C2)c1 ZINC000473121170 JD Annotated Anodyne COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)ccn1 ZINC000473125792 JD Annotated Anodyne COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N=c4cnn([C@H]5CCCOC5)[nH]4)cc3C2)c1 ZINC000473128169 JD Annotated Anodyne COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N=c4cnn([C@@H]5CCCOC5)[nH]4)cc3C2)c1 ZINC000473128173 JD Annotated Anodyne CN(C)C(=O)c1cnc(Oc2cc(C(=O)N=c3ccn(C)[nH]3)cc3c2C[C@](C)(CO)O3)cn1 ZINC000473130049 JD Annotated Anodyne CN(C)C(=O)c1cnc(Oc2cc(C(=O)N=c3ccn(C)[nH]3)cc3c2C[C@@](C)(CO)O3)cn1 ZINC000473130059 JD Annotated Anodyne NC(=O)CN1CCC(NC(=O)Cn2c3c(c4cc(Br)ccc42)CC[C@@H](C(=O)O)C3)CC1 ZINC000473135085 JD Annotated Anodyne CO[C@H]1O[C@@]2(O)[C@H](O)CO[C@H]3O[C@H]4[C@@H]([C@@H]1CC[C@@H]1C5=C(C(C)C)C[C@H](O)[C@]5(C)CC[C@@]41C)[C@]32O ZINC000473135743 JD Annotated Anodyne CC(=O)O[C@@H]1C2=CC[C@@H]3C4=C(C(C)C)C[C@H](O)[C@]4(C)CC[C@@]3(C)[C@H]3O[C@@H]4OC[C@@]1(O)[C@H](O)[C@]4(O)[C@H]23 ZINC000473136202 JD Annotated Anodyne CC(C)C1=C2[C@H]3CC=C4[C@H]5O[C@@]6(O)CO[C@H]7O[C@@H]([C@@H]4[C@@]7(O)[C@@]6(O)O5)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1 ZINC000473136446 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H]2CC[C@@H]3C4=C(C(C)C)C[C@H](O)[C@]4(C)CC[C@@]3(C)[C@H]3O[C@@H]4OC[C@@]1(O)[C@H](O)[C@]4(O)[C@H]23 ZINC000473137295 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[C@H]1O ZINC000473144755 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000473151212 JD Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000473151213 JD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CN(C)C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1 ZINC000473152175 JD Annotated Anodyne CNCC/C=C1/c2ccccc2C[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 ZINC000473162638 JD Annotated Clean CNCC/C=C1/c2ccccc2C[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 ZINC000473162646 JD Annotated Clean CC(=O)c1c[nH]c2ccc(N3CC[C@@H](O)C3)nc2c1=N[C@@H]1CC[C@@H](CN2CC[C@H](O)C2)CC1 ZINC000473164824 JD Annotated Anodyne CC(=O)c1c[nH]c2ccc(N3CC[C@H](O)C3)nc2c1=N[C@@H]1CC[C@@H](CN2CC[C@H](O)C2)CC1 ZINC000473164829 JD Annotated Anodyne CC(=O)c1c[nH]c2ccc(N3CC[C@@H](O)C3)nc2c1=N[C@@H]1CC[C@@H](CN2CC[C@@H](O)C2)CC1 ZINC000473164831 JD Annotated Anodyne CC(=O)c1c[nH]c2ccc(N3CC[C@H](O)C3)nc2c1=N[C@@H]1CC[C@@H](CN2CC[C@@H](O)C2)CC1 ZINC000473164833 JD Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(CN4CCOCC4)n2CCO3)no1 ZINC000473164928 JD Annotated Mild [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)cc1OC ZINC000473170749 JD Annotated Anodyne [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)cc1OC ZINC000473170756 JD Annotated Anodyne C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473170781 JD Annotated Mild C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473170785 JD Annotated Mild C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473170788 JD Annotated Mild C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473170791 JD Annotated Mild [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C ZINC000473179266 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C ZINC000473179274 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4Cc5cnc(-n6cnnn6)nc5C4)C[C@@H]3CO2)c1C ZINC000473179343 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4Cc5cnc(-n6cnnn6)nc5C4)C[C@H]3CO2)c1C ZINC000473179347 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4Cc5cnc(-n6cnnn6)nc5C4)C[C@H]3CO2)c1C ZINC000473179350 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4Cc5cnc(-n6cnnn6)nc5C4)C[C@@H]3CO2)c1C ZINC000473179352 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C ZINC000473179380 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C ZINC000473179381 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C ZINC000473179382 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C ZINC000473179383 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C ZINC000473179384 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C ZINC000473179385 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C ZINC000473179386 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C ZINC000473179387 JD Annotated Anodyne [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)cc1OC ZINC000473179529 JD Annotated Anodyne [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)cc1OC ZINC000473179530 JD Annotated Anodyne C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473179537 JD Annotated Mild C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473179538 JD Annotated Mild C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473179539 JD Annotated Mild C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000473179540 JD Annotated Mild [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CN2)c1C ZINC000473179547 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CN2)c1C ZINC000473179548 JD Annotated Anodyne [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ncc54)C[C@H]3CO2)ccc1F ZINC000473179574 JD Annotated Anodyne [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ncc54)C[C@H]3CO2)ccc1F ZINC000473179575 JD Annotated Anodyne [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ncc54)C[C@@H]3CO2)ccc1F ZINC000473179576 JD Annotated Anodyne [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ncc54)C[C@@H]3CO2)ccc1F ZINC000473179577 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CN2)c1C ZINC000473179624 JD Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CN2)c1C ZINC000473179625 JD Annotated Anodyne CC[C@@H]1C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O ZINC000473197620 JD Annotated Mild CC[C@@H]1C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O ZINC000473197627 JD Annotated Mild CC[C@@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(C[C@@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O ZINC000473197633 JD Annotated Mild CC[C@@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(C[C@H]2COCCO2)C3=O)C[C@H](C)[C@H]1O ZINC000473197642 JD Annotated Mild O=C(c1nn([C@H]2CCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000473210253 JD Annotated Anodyne O=C(c1nn([C@@H]2CCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000473210254 JD Annotated Anodyne CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(CCc2ccc(CN3CCOCC3)cc2)cc1 ZINC000473227384 JD Annotated Bother Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2CN2CCCC2)no1 ZINC000473227391 JD Annotated Mild CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 ZINC000473227425 JD Annotated Mild CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CCOCC3)cc2)cc1 ZINC000473227427 JD Annotated Mild CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(C)(OC)C3)cc2)cc1 ZINC000473227479 JD Annotated Mild CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNCCF)cc2)cc1 ZINC000473227521 JD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)N[C@@H]4CCOC4)n2CCO3)no1 ZINC000473243979 JD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)N[C@H]4CCOC4)n2CCO3)no1 ZINC000473243981 JD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CN2CCOCC2)O3)no1 ZINC000473244695 JD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CN2CCOCC2)O3)no1 ZINC000473244698 JD Annotated Mild C=C([C@@H]1C[C@H](O)C(C)(C)O1)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473248028 JD Annotated Mild C=C([C@H]1C[C@H](O)C(C)(C)O1)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473248030 JD Annotated Mild C=C([C@@H]1C[C@@H](O)C(C)(C)O1)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473248032 JD Annotated Mild C=C([C@H]1C[C@@H](O)C(C)(C)O1)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473248035 JD Annotated Mild CN(C)CC(=O)N1CCC(c2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1 ZINC000474605272 JD Annotated Anodyne CN(C)CC(=O)N1CCC(c2cn(C)c(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1 ZINC000474607977 JD Annotated Anodyne CNc1ccc2c3c(cccc13)C(=O)N(CCCN1CCCNCCNCCCNCC1)C2=O ZINC000474609534 JD Annotated Anodyne CCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000048999846 JD Annotated Mild Nc1cccc2c1ccn2[C@H]1C[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000049016795 JD Annotated Mild Nc1cccc2c1ccn2[C@H]1C[C@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000049016799 JD Annotated Mild NCCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O ZINC000049017048 JD Annotated Bother N/C(=N\O)c1c(Br)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 ZINC000049020617 JD Annotated Mild N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000049021087 JD Annotated Mild NC(=O)c1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1 ZINC000049031703 JD Annotated Anodyne N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000049033409 JD Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 ZINC000049034087 JD Annotated Mild Cc1cc(CN2CCN(c3c(Br)c[nH]c4nc(N5CCNCC5)nc3-4)CC2)no1 ZINC000049034741 JD Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(C)CC1)(CN1CCN(C)CC1)C3=O ZINC000049045355 JD Annotated Anodyne COc1nc(OS(C)(=O)=O)c(C(=O)c2ccc(Cl)cc2)c(OS(C)(=O)=O)c1OC ZINC000049046996 JD Annotated Anodyne N#Cc1c(N)nc(S[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)c1-c1ccc2ccccc2c1 ZINC000049048706 JD Annotated Mild O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCNC2=O)CC1 ZINC000049055664 JD Annotated Anodyne O=P(O)(O)C(CCCCOc1nonc1S(=O)(=O)c1ccccc1)P(=O)(O)O ZINC000049069681 JD Annotated Anodyne N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N ZINC000049070526 JD Annotated Clean N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N ZINC000049070563 JD Annotated Clean COC(=O)CNS(=O)(=O)c1c(OC)cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc12 ZINC000049071065 JD Annotated Bother N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N ZINC000049071564 JD Annotated Clean CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)NC(=O)N3C)c3cccc1c32 ZINC000049071807 JD Annotated Anodyne N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N ZINC000049087507 JD Annotated Clean CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(Cn4c(=O)n5c6c(cccc64)NC(=O)C5)nc3cc1C2 ZINC000049087612 JD Annotated Anodyne N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N ZINC000049088221 JD Annotated Clean CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCc2nc3ccccc3[nH]2)[C@H]2OC(C)(C)O[C@@H]12 ZINC000049089051 JD Annotated Anodyne NCCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F ZINC000049089466 JD Annotated Anodyne C[C@@H]1OC(=O)c2c(O)cc(OCCn3ccnn3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C ZINC000049089499 JD Annotated Mild CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNCC3)nc12 ZINC000049089513 JD Annotated Anodyne N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 ZINC000049089957 JD Annotated Mild N#Cc1c(N)nc(S[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)c(C#N)c1-c1ccc2ccccc2c1 ZINC000049109829 JD Annotated Mild N/C(S)=N/N=C/c1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 ZINC000049110016 JD Annotated Mild Cc1nnsc1/C(O)=N/C(C(=O)N1CCOCC1)=C(\Br)c1snnc1C ZINC000049110447 JD Annotated Mild CO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 ZINC000049110604 JD Annotated Mild O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2cc[nH]c2=O)CC1 ZINC000049111488 JD Annotated Anodyne C#CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 ZINC000049112153 JD Annotated Mild CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc1ccccc1 ZINC000049116393 JD Annotated Anodyne COC(=O)c1nc(Nc2ccc(F)cc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049124852 JD Annotated Anodyne C[C@@H](C(=O)O)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O ZINC000049125809 JD Annotated Reactive Cc1noc(/C=C/N2CCOCC2)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1 ZINC000049539845 JD Annotated Anodyne Cc1noc(/C=C/N2CCOCC2)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCC2)C1 ZINC000049539847 JD Annotated Anodyne Cc1ccc(S(=O)(=O)C[C@@H](C2C(N)=NC(=O)N=C2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000049694971 JD Annotated Anodyne Cc1ccc(S(=O)(=O)C[C@H](C2C(N)=NC(=O)N=C2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000049694972 JD Annotated Anodyne CN1CCN(c2nc(Sc3nnc4c5ccccc5n(C)c4n3)nc(N3CCN(C)CC3)n2)CC1 ZINC000049735194 JD Annotated Anodyne CN(C)S(=O)(=O)c1ccc(Nc2nc(NCC[C@@H]3C=NC=N3)nc3cc[nH]c(=O)c23)cc1 ZINC000049744793 JD Annotated Anodyne CN(C)S(=O)(=O)c1ccc(Nc2nc(NCC[C@H]3C=NC=N3)nc3cc[nH]c(=O)c23)cc1 ZINC000049744794 JD Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCC1 ZINC000049761999 JD Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCCC1 ZINC000049762001 JD Annotated Anodyne CCN(CC)CC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213 ZINC000049762067 JD Annotated Anodyne CCCCNCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213 ZINC000049763185 JD Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)cc2)C(=O)O)cc(OC)c1O ZINC000049784300 JD Annotated Anodyne O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2NCCCC2=O)CC1 ZINC000049784327 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5ccco5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784462 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5ccco5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784463 JD Annotated Anodyne O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N[C@@H]3CCCCNC3=O)cc2c1=O ZINC000049808159 JD Annotated Anodyne O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N[C@H]3CCCCNC3=O)cc2c1=O ZINC000049808160 JD Annotated Anodyne CCOC(=O)[C@@]1(c2cc(Br)ccc2N)SC[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 ZINC000049808239 JD Annotated Anodyne Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c4c4oc(=O)c1c2c34 ZINC000049808366 JD Annotated Bother CN(C)CCNc1nc(NCCN(C)C)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1 ZINC000049820593 JD Annotated Anodyne Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1 ZINC000049832335 JD Annotated Anodyne C=C1CC[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@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000049872057 JD Annotated Mild CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C[C@H]1O ZINC000049872391 JD Annotated Anodyne CC1(C)O[C@@H](CC(=O)O)[C@]23CO[C@H](C(=O)[C@]4(C)[C@@H]2CC[C@@]2(C)[C@H]([C@H]5CCOC5)OC(=O)[C@H]5O[C@]524)[C@H]13 ZINC000049872495 JD Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O)C[C@@]2(O)CC[C@@H]3[C@@H]4[C@@H](C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]35O)O[C@H](O)[C@]412 ZINC000049877521 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@H]2C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4[C@@H](O)[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13 ZINC000049878740 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@H]2C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4[C@@H](O)[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13 ZINC000049878742 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)[C@H](O)C[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13 ZINC000049881427 JD Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[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 ZINC000049881727 JD Annotated Anodyne O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000000602357 JD Annotated Anodyne investigational COc1cc(Cn2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc(OC)c1OC ZINC000000605277 JD Annotated Anodyne COc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1OC ZINC000000605561 JD Annotated Anodyne COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 ZINC000000607912 JD Annotated Anodyne in-man COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)CC(=O)N2 ZINC000000752092 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)CC(=O)N2 ZINC000000752093 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C(C)C)C(=O)N2 ZINC000000752105 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C(C)C)C(=O)N2 ZINC000000752106 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C(C)C)C(=O)N2 ZINC000000752107 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C(C)C)C(=O)N2 ZINC000000752108 JD Annotated Anodyne O=C1CN([C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2cc(Cl)ccc2N1 ZINC000000755812 JD Annotated Anodyne O=C1CN([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2cc(Cl)ccc2N1 ZINC000000755813 JD Annotated Anodyne O=C1CN([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)C(=O)c2cc(Cl)ccc2N1 ZINC000000755869 JD Annotated Anodyne O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)C(=O)c2cc(Cl)ccc2N1 ZINC000000755870 JD Annotated Anodyne O=C1CN([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)C(=O)c2cc(Cl)ccc2N1 ZINC000000755871 JD Annotated Anodyne O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)C(=O)c2cc(Cl)ccc2N1 ZINC000000755872 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000000755967 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000000755968 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)CC(=O)N2 ZINC000000756024 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)CC(=O)N2 ZINC000000756025 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)CC(=O)N2 ZINC000000756026 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)CC(=O)N2 ZINC000000756027 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](C)C(=O)N2 ZINC000000756112 JD Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000000768066 JD Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000000768067 JD Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000000768069 JD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000000768148 JD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000000768149 JD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(N)=O)ccc1O2 ZINC000000768152 JD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(N)=O)ccc1O2 ZINC000000768153 JD Annotated Anodyne C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777286 JD Annotated Anodyne C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777287 JD Annotated Anodyne C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777288 JD Annotated Anodyne C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777289 JD Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000777312 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000777313 JD Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000777314 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000777315 JD Annotated Anodyne C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777336 JD Annotated Anodyne C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777337 JD Annotated Anodyne C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777338 JD Annotated Anodyne C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777339 JD Annotated Anodyne O=C1CN([C@@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2ccccc2N1 ZINC000000777416 JD Annotated Anodyne O=C1CN([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2ccccc2N1 ZINC000000777417 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000000785217 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000000785338 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000000786298 JD Annotated Anodyne Cc1cccc2c1NC(=O)CN([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786799 JD Annotated Anodyne Cc1cccc2c1NC(=O)CN([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786800 JD Annotated Anodyne O=C1CN([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)C(=O)c2c(Cl)cccc2N1 ZINC000000787310 JD Annotated Anodyne O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)C(=O)c2c(Cl)cccc2N1 ZINC000000787311 JD Annotated Anodyne O=C1CN([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)C(=O)c2c(Cl)cccc2N1 ZINC000000787313 JD Annotated Anodyne O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)C(=O)c2c(Cl)cccc2N1 ZINC000000787315 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)CC(=O)N2 ZINC000000787494 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)CC(=O)N2 ZINC000000787495 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)CC(=O)N2 ZINC000000787496 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)CC(=O)N2 ZINC000000787498 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787517 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787519 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787520 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787522 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000000792320 JD Annotated Anodyne O=C(O)C[C@@H](CCc1ccccc1)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O ZINC000000838657 JD Annotated Anodyne CC(=O)c1cn(-c2ccc(CCc3ccc(-n4c(=O)[nH]cc(C(C)=O)c4=O)cc3)cc2)c(=O)[nH]c1=O ZINC000000984662 JD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC(=O)CCN ZINC000005351504 JD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000005439925 JD Annotated Clean Cc1ccc2c(O)c3c(cc2c1)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000005440133 JD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3SCCN ZINC000005492863 JD Annotated Clean N#C[C@@H](C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1 ZINC000051105037 JD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)C(C)C)[C@@H](C)CCC(=O)[C@@](C)(O)[C@@H]2OC(=O)/C(C)=C\C ZINC000523041750 JD Annotated Mild CC(=O)OC/C=C(\C)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 ZINC000525915041 JD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=NC(C)=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053074270 JD Annotated Mild CO[C@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=NC(C)=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053074273 JD Annotated Mild Cc1ccc(S(=O)(=O)C[C@@H](C2C(N)=NC(=S)N=C2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000053119686 JD Annotated Anodyne Cc1ccc(S(=O)(=O)C[C@H](C2C(N)=NC(=S)N=C2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000053119689 JD Annotated Anodyne NC1=NN=C(N)C1[C@H](CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000053175095 JD Annotated Anodyne NC1=NN=C(N)C1[C@@H](CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000053175097 JD Annotated Anodyne CO[C@]12CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@@H](OC(C)=O)C[C@@]1(C)OC(C)=O)O2 ZINC000053621772 JD Annotated Anodyne C[C@H]1N[C@@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O ZINC000053683072 JD Annotated Anodyne in-vivo CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](=O)O ZINC000053683133 JD Annotated Anodyne in-vivo CCc1cc(N(C)C)cc2nc(-[c-]3cccnc3=[N+]3CCN(C4CCN(C)CC4)CC3)oc(=O)c12 ZINC000053684774 JD Annotated Anodyne CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1 ZINC000535384011 JD Annotated Mild COc1cc(/C=C/C(=O)O)ccc1O[C@H](CO)[C@@H](O)c1ccc(OS(=O)(=O)O)c(OC)c1 ZINC000535384691 JD Annotated Anodyne COc1cc(/C=C/C(=O)O)ccc1O[C@H](CO)[C@H](O)c1ccc(OS(=O)(=O)O)c(OC)c1 ZINC000535384692 JD Annotated Anodyne COc1cc(/C=C/C(=O)O)ccc1O[C@@H](CO)[C@H](O)c1ccc(OS(=O)(=O)O)c(OC)c1 ZINC000535384693 JD Annotated Anodyne COc1cc(/C=C/C(=O)O)ccc1O[C@@H](CO)[C@@H](O)c1ccc(OS(=O)(=O)O)c(OC)c1 ZINC000535384694 JD Annotated Anodyne O=N/N=c1\o[nH][n+](CCc2ccccc2)c1Cc1/c(=N/N=O)o[nH][n+]1CCc1ccccc1 ZINC000005541589 JD Annotated Anodyne Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000005542364 JD Annotated Anodyne Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000005542367 JD Annotated Anodyne COc1cc2c(cc1Cl)[n+]([O-])c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2[O-] ZINC000005582867 JD Annotated Mild Nn1c(Nc2ccc(S(N)(=O)=O)cc2)nnc(/C=C/c2c(O)ccc3ccccc23)c1=O ZINC000005596497 JD Annotated Anodyne Cc1cc(S(=O)(=O)Nc2cc(N)[nH]n2)c(SCc2nc(N)nc(N(C)C)n2)cc1Cl ZINC000005729359 JD Annotated Anodyne C[C@H]1CC(=O)[C@@]2(O)C#C/C=C\C#C[C@@H]3Nc4c(cc(O)c5c4C(=O)c4ccccc4C5=O)[C@]24O[C@@]134 ZINC000005741875 JD Annotated Mild N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NNCCO)cccc23)cc1 ZINC000005742208 JD Annotated Reactive C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O ZINC000005760159 JD Annotated Mild in-vitro C[C@@H](/C(=N/NC(=O)C(N)=O)c1c(Cl)ccc(Cl)c1O)[C@]1(O)C(=O)Nc2ccccc21 ZINC000005813628 JD Annotated Reactive C[C@H](/C(=N/NC(=O)C(N)=O)c1c(Cl)ccc(Cl)c1O)[C@]1(O)C(=O)Nc2ccccc21 ZINC000005813629 JD Annotated Reactive CC(=O)O[C@@H]1CO[C@H](N2C(=O)C(=O)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836471 JD Annotated Anodyne COC(=O)[C@]12CSCN1C(=O)C(C(C)=O)=NN2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F ZINC000005850523 JD Annotated Anodyne C=C1C(=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1[C@H](O)[C@@H]3OC(C)=O ZINC000005853929 JD Annotated Mild C=C1C(=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1[C@H](O)[C@@H]3OC(C)=O ZINC000005853933 JD Annotated Mild CC(=O)OC[C@H]1O[C@@H](N2C(=O)N=C(O)[C@H]3C=C4CCCCC4=C[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005922713 JD Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](N2C(=O)N=C(O)[C@H]3C=C4CCCCC4=C[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005922716 JD Annotated Anodyne N=C(N)[C@@H]1CN(CCCCCCCCCCN2C[C@H](C(=N)N)C(O)=NC2=O)C(=O)N=C1O ZINC000005940696 JD Annotated Anodyne N=C(N)[C@@H]1CN(CCCCCCCCCCN2C[C@@H](C(=N)N)C(O)=NC2=O)C(=O)N=C1O ZINC000005940702 JD Annotated Anodyne C=C1[C@@H](OC(C)=O)C[C@@H]2C(C)=C[C@@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@H]3C(=C)C(=O)O[C@H]3[C@H]12 ZINC000005955785 JD Annotated Mild C=C1[C@@H](OC(C)=O)C[C@@H]2C(C)=C[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(C)=O)[C@H]3C(=C)C(=O)O[C@H]3[C@H]12 ZINC000005955786 JD Annotated Mild C=C1[C@@H](OC(C)=O)C[C@@H]2C(C)=C[C@@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@H]3C(=C)C(=O)O[C@H]3[C@H]12 ZINC000005955787 JD Annotated Mild C=C1[C@@H](OC(C)=O)C[C@@H]2C(C)=C[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)[C@H]3C(=C)C(=O)O[C@H]3[C@H]12 ZINC000005955788 JD Annotated Mild CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N+]3(C[C@H](O)CN(CC)CC)[C@@H]1O ZINC000056898793 JD Annotated Bother in-man CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@](=O)C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000056898865 JD Annotated Anodyne in-man CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)C1 ZINC000057505811 JD Annotated Anodyne CCOC(=O)[C@H]1CCCN(C(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)C1 ZINC000057505816 JD Annotated Anodyne CC1=NC[C](CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)S1 ZINC000584904691 JD Annotated Anodyne CN1CCN(c2ccc(C(=O)N=C3NN=C4CN(C(=O)[C@H](O)c5ccccc5)C=C43)cc2)CC1 ZINC000584905120 JD Annotated Mild COC1=C/C(=N/c2c(C)c(O)c3c(c2O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)C=CC1=N ZINC000058500345 JD Annotated Mild CCN[C@@H]1CN(c2nc(N3CCO[C@H](NCC)C3)nc(N3CCCc4ccccc43)n2)CCO1 ZINC000058511670 JD Annotated Anodyne COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000058513745 JD Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058525221 JD Annotated Mild CO[C@]12O[C@H](O)C3=C1[C@@](C)(CCC3=O)c1cc3c(OS(=O)(=O)O)ccc(O)c3cc1C2=O ZINC000058541132 JD Annotated Mild Cc1cc(=O)oc2c(C)c3oc4c(C(=O)NCCN(C)C)nnc(C(=O)NCCN(C)C)c4c3cc12 ZINC000058541205 JD Annotated Bother C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@@H]21 ZINC000058541827 JD Annotated Anodyne CO[C@@H]1[C@H](N)C[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000058558802 JD Annotated Anodyne CC(C)CN(NC(=O)c1cc(N2CCN(C)CC2)on1)c1nc(C#N)ncc1Br ZINC000058568641 JD Annotated Reactive CCCCCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)C1 ZINC000058568678 JD Annotated Reactive CN(CC(=O)N1CCN(S(C)(=O)=O)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000058570535 JD Annotated Anodyne CCCN1C(N2CCN(CC(=O)c3cc4ccccc4[nH]3)CC2)=N[C@H]2[C@H]1C(=O)N=C(O)N2C ZINC000058575325 JD Annotated Anodyne Cc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1Cl ZINC000058583160 JD Annotated Mild Cc1nc2n(c(=O)c1CCN1CCN(C(=O)c3nn(C)cc3Br)CC1)CCCC2 ZINC000058583197 JD Annotated Anodyne CN([C@H]1CCCOC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1 ZINC000058590243 JD Annotated Anodyne O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000058603876 JD Annotated Mild CN1C(=N)C([C@H](CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=N)N(C)C1=O ZINC000058608659 JD Annotated Anodyne CS(=O)(=O)O[C@H]1[C@H](Cc2ccc(N3CC(=O)CS3(=O)=O)c(O)c2)CCC[C@H]1Cl ZINC000058626634 JD Annotated Anodyne C[C@](COC(=O)Cc1ccc(O)c(O)c1)([C@@H](Nc1c(C=O)cc2ccccn12)C(=O)O)[S@@](=O)O ZINC000058639150 JD Annotated Clean in-vivo CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058643681 JD Annotated Mild C=C(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000058649583 JD Annotated Mild C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)C23CC4CC(CC(C4)C2)C3)C1=O ZINC000058655436 JD Annotated Anodyne CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3S(=O)(=O)N2)C(=O)c2ccccc21 ZINC000058660753 JD Annotated Anodyne CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](CC(=O)O)[C@@H]1NC(C)=O ZINC000058677874 JD Annotated Anodyne CC(=O)[C@]1(O)Cc2c3c(c(O)c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000058677921 JD Annotated Clean Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc12 ZINC000586884798 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc12 ZINC000586884810 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc12 ZINC000586884812 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc12 ZINC000586884814 JD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H](O)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586886401 JD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H](O)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586886411 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@@H](O)CC(=O)O)nc1-2 ZINC000586887584 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@H](O)CC(=O)O)nc1-2 ZINC000586887587 JD Annotated Anodyne O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586920345 JD Annotated Bother O=C(c1ccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586920568 JD Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)CP(=O)(O)O)nc1-2 ZINC000586921201 JD Annotated Anodyne O=C(c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586922561 JD Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586924977 JD Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000586925579 JD Annotated Anodyne CN(Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000586928875 JD Annotated Anodyne CN(Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000586929163 JD Annotated Mild CN(Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000586929534 JD Annotated Mild Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586929938 JD Annotated Anodyne CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586931479 JD Annotated Anodyne CN(C)S(=O)(=O)CCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586931609 JD Annotated Anodyne CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000586931910 JD Annotated Anodyne CCCCS(=O)(=O)N[C@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(C)C ZINC000586932203 JD Annotated Anodyne CCCCS(=O)(=O)N[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(C)C ZINC000586932205 JD Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(N)ncnc3[nH]2)cc1 ZINC000586932406 JD Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(O)ncnc3[nH]2)cc1 ZINC000586932665 JD Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c[nH]c(=N)[nH]c-3n2)cc1 ZINC000586932697 JD Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(O)nc(N)nc3[nH]2)cc1 ZINC000586933427 JD Annotated Anodyne COC(=O)c1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cn1 ZINC000586934024 JD Annotated Anodyne COC(=O)c1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cn1 ZINC000586934025 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cncc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586934065 JD Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cncc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586934069 JD Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(N)c(N)cc4[nH]3)cccc12 ZINC000586934198 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(N)c(N)cc4[nH]3)cccc12 ZINC000586934199 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(N)ncc4[nH]3)cccc12 ZINC000586934262 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(N)ncc4[nH]3)cccc12 ZINC000586934263 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccnc(O)c4[nH]3)cccc12 ZINC000586934346 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccnc(O)c4[nH]3)cccc12 ZINC000586934347 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccnc(N)c4[nH]3)cccc12 ZINC000586934402 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccnc(N)c4[nH]3)cccc12 ZINC000586934403 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cncnc4[nH]3)cccc12 ZINC000586934424 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cncnc4[nH]3)cccc12 ZINC000586934425 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ncc[nH]c-4n3)cccc12 ZINC000586934448 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ncc[nH]c-4n3)cccc12 ZINC000586934449 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(O)nc(S)nc4[nH]3)cccc12 ZINC000586934755 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(O)nc(S)nc4[nH]3)cccc12 ZINC000586934771 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(N)ccnc4[nH]3)cccc12 ZINC000586935005 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(N)ccnc4[nH]3)cccc12 ZINC000586935006 JD Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1 ZINC000586935089 JD Annotated Mild COC(=O)c1ccnc2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12 ZINC000586935215 JD Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12 ZINC000586935218 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@@H](C)O)cc1 ZINC000586935272 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@H](C)O)cc1 ZINC000586935281 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@@H](C)O)cc1 ZINC000586935282 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@H](C)O)cc1 ZINC000586935284 JD Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1 ZINC000586935463 JD Annotated Bother NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 ZINC000586935493 JD Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1 ZINC000586935566 JD Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C(N)=O)cc4[nH]3)cccc12 ZINC000586935580 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(N)=O)cc4[nH]3)cccc12 ZINC000586935582 JD Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 ZINC000586935626 JD Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(O)ncnc4[nH]3)cccc12 ZINC000586935633 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(O)ncnc4[nH]3)cccc12 ZINC000586935640 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc([N+](=O)[O-])cnc4[nH]3)cccc12 ZINC000586935706 JD Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc([N+](=O)[O-])cnc4[nH]3)cccc12 ZINC000586935707 JD Annotated Bother NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 ZINC000586935725 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(N)ncnc4[nH]3)cccc12 ZINC000586935855 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(N)ncnc4[nH]3)cccc12 ZINC000586935857 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(I)cnc3[nH]2)[C@H](C)O)cc1 ZINC000586936034 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(I)cnc3[nH]2)[C@@H](C)O)cc1 ZINC000586936042 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(I)cnc3[nH]2)[C@H](C)O)cc1 ZINC000586936043 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(I)cnc3[nH]2)[C@@H](C)O)cc1 ZINC000586936045 JD Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2c1 ZINC000586936160 JD Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 ZINC000586936285 JD Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(O)ncnc4[nH]3)cccc12 ZINC000586936441 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(O)ncnc4[nH]3)cccc12 ZINC000586936445 JD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 ZINC000586936468 JD Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 ZINC000586936470 JD Annotated Bother Cc1nc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2cc1Br ZINC000586936491 JD Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C(=O)NN)cc4[nH]3)cccc12 ZINC000586936688 JD Annotated Reactive CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(=O)NN)cc4[nH]3)cccc12 ZINC000586936690 JD Annotated Reactive N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 ZINC000586936757 JD Annotated Mild CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2c1 ZINC000586936801 JD Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 ZINC000586936810 JD Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 ZINC000586936821 JD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 ZINC000586936905 JD Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 ZINC000586936908 JD Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(N)ncc4[nH]3)cccc12 ZINC000586936918 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(N)ncc4[nH]3)cccc12 ZINC000586936923 JD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1 ZINC000586936979 JD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1 ZINC000586936984 JD Annotated Anodyne COC(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2n1 ZINC000586937012 JD Annotated Anodyne COC(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2n1 ZINC000586937014 JD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(N)c(N)cc2[nH]1 ZINC000586937079 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4nc(C#N)c(C#N)nc4[nH]3)cccc12 ZINC000586937083 JD Annotated Mild CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(N)c(N)cc2[nH]1 ZINC000586937086 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4nc(C#N)c(C#N)nc4[nH]3)cccc12 ZINC000586937099 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Br)c(O)c3[nH]2)cc1 ZINC000586937169 JD Annotated Mild NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(I)c3[nH]2)c1 ZINC000586937298 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586937382 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586937387 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)[C@H](C)O)cc1 ZINC000586937389 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)[C@H](C)O)cc1 ZINC000586937390 JD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000586937434 JD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000586937435 JD Annotated Anodyne COC(=O)c1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cn1 ZINC000586937506 JD Annotated Anodyne COC(=O)c1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cn1 ZINC000586937508 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccnc(N)c4[nH]3)cccc12 ZINC000586937753 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccnc(N)c4[nH]3)cccc12 ZINC000586937754 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cnncc4[nH]3)cccc12 ZINC000586938182 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cnncc4[nH]3)cccc12 ZINC000586938185 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(N)ncnc4[nH]3)cccc12 ZINC000586938274 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(N)ncnc4[nH]3)cccc12 ZINC000586938276 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cnnc(O)c4[nH]3)cccc12 ZINC000586938489 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cnnc(O)c4[nH]3)cccc12 ZINC000586938491 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c[nH]c(=N)[nH]c-4n3)cccc12 ZINC000586938539 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c[nH]c(=N)[nH]c-4n3)cccc12 ZINC000586938543 JD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1 ZINC000586938668 JD Annotated Mild CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1 ZINC000586938669 JD Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cnnc(O)c4[nH]3)cccc12 ZINC000586938811 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cnnc(O)c4[nH]3)cccc12 ZINC000586938812 JD Annotated Anodyne COC(=O)c1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 ZINC000586938864 JD Annotated Anodyne COC(=O)c1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 ZINC000586938865 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)cccc12 ZINC000586939020 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)cccc12 ZINC000586939023 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(C(N)=O)c4[nH]3)cccc12 ZINC000586939036 JD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(C(N)=O)c4[nH]3)cccc12 ZINC000586939040 JD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000586939074 JD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000586939079 JD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 ZINC000586939099 JD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 ZINC000586939103 JD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1 ZINC000586939160 JD Annotated Reactive CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1 ZINC000586939161 JD Annotated Reactive N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 ZINC000586939626 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Br)c(F)c3[nH]2)cc1 ZINC000586939632 JD Annotated Mild COC(=O)c1cc(Cl)c2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2c1 ZINC000586939689 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Br)cc(F)c3[nH]2)cc1 ZINC000586939796 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)cc(Br)c3[nH]2)cc1 ZINC000586939822 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1 ZINC000586939954 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 ZINC000586940071 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 ZINC000586940098 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1 ZINC000586940105 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(F)c(Br)c3[nH]2)cc1 ZINC000586940149 JD Annotated Mild C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586940283 JD Annotated Anodyne C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586940284 JD Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 ZINC000586940338 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 ZINC000586940348 JD Annotated Mild CCOC(=O)Cc1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940356 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Br)c(F)cc3[nH]2)cc1 ZINC000586940358 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(I)cc3[nH]2)cc1 ZINC000586940359 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(OC(F)(F)F)c3[nH]2)cc1 ZINC000586940377 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 ZINC000586940384 JD Annotated Mild Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 ZINC000586940397 JD Annotated Mild Cc1c(Br)cnc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc12 ZINC000586940456 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(I)c3[nH]2)cc1 ZINC000586940477 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(I)cnc3[nH]2)cc1 ZINC000586940531 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(F)cnc(Br)c3[nH]2)cc1 ZINC000586940554 JD Annotated Mild Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(S)nc(S)nc3[nH]2)cc1 ZINC000586940600 JD Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 ZINC000586940647 JD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 ZINC000586940672 JD Annotated Mild Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000586940844 JD Annotated Anodyne Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000586940845 JD Annotated Anodyne O=S(=O)(NCc1nc2cc(I)cnc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586940972 JD Annotated Anodyne O=S(=O)(NCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc2c(c1)OCCO2 ZINC000586940995 JD Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941043 JD Annotated Bother Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586941206 JD Annotated Anodyne Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586941207 JD Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941227 JD Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941269 JD Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 ZINC000586942024 JD Annotated Anodyne Nc1ncnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12 ZINC000586942183 JD Annotated Anodyne CC1=C(c2ccc3nc(CNS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3c2)NNC(=O)C1 ZINC000586942191 JD Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 ZINC000586942276 JD Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 ZINC000586942297 JD Annotated Anodyne CNS(=O)(=O)NCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586942574 JD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 ZINC000586942593 JD Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1[N+](=O)[O-] ZINC000586942624 JD Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1[N+](=O)[O-] ZINC000586942725 JD Annotated Bother O=S(=O)(NCCc1nc2c(O)nc(O)nc2[nH]1)c1cc(Br)ccc1Br ZINC000586942766 JD Annotated Anodyne CNS(=O)(=O)NCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586942992 JD Annotated Anodyne O=S(=O)(NCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Cl)nc1 ZINC000586943182 JD Annotated Anodyne NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 ZINC000586943191 JD Annotated Anodyne NS(=O)(=O)c1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 ZINC000586943243 JD Annotated Anodyne N=c1[nH]cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc-2[nH]1 ZINC000586943382 JD Annotated Anodyne Nc1nc(O)c2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2n1 ZINC000586943490 JD Annotated Anodyne N#Cc1nc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2nc1C#N ZINC000586943624 JD Annotated Mild O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(O)nc(S)nc3[nH]2)c1 ZINC000586943677 JD Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(O)ncnc3[nH]2)c1 ZINC000586943679 JD Annotated Anodyne N=c1[nH]c2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc-2c(Cl)[nH]1 ZINC000586944338 JD Annotated Anodyne Nc1nc(O)c2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2n1 ZINC000586944473 JD Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cnnc(O)c3[nH]2)c1 ZINC000586944498 JD Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(O)nc(O)nc3[nH]2)c1 ZINC000586944510 JD Annotated Anodyne CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586945694 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000586946215 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000586946218 JD Annotated Anodyne Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586946459 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000586946822 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000586946824 JD Annotated Anodyne Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586951647 JD Annotated Anodyne CC1CCC(NS(=O)(=O)Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1 ZINC000586952607 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 ZINC000586952761 JD Annotated Mild Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(O)nc(N)nc3[nH]2)cc1 ZINC000586953319 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(O)nc(O)nc3[nH]2)cc1 ZINC000586953432 JD Annotated Anodyne CC1CCC(NS(=O)(=O)Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC1 ZINC000586953749 JD Annotated Anodyne CNS(=O)(=O)N1CCC(c2nc3c(I)cnc(Cl)c3[nH]2)CC1 ZINC000586954185 JD Annotated Anodyne CC1=C(c2ccc3nc(-c4ccc5c(c4N)CCN(S(C)(=O)=O)C5)[nH]c3c2)NNC(=O)C1 ZINC000586954772 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc([N+](=O)[O-])cnc4[nH]3)CC2)CC1 ZINC000586954893 JD Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(S(=O)(=O)O)cc4[nH]3)CC2)CC1 ZINC000586955000 JD Annotated Anodyne COC(=O)c1ccnc2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc12 ZINC000586955040 JD Annotated Anodyne COC(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2n1 ZINC000586955301 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cnc(C(F)(F)F)[nH]c-4n3)CC2)CC1 ZINC000586955328 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)nc(C#N)c4[nH]3)CC2)CC1 ZINC000586955395 JD Annotated Mild CN(C)C(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 ZINC000586955413 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4nc(Br)c[nH]c-4n3)CC2)CC1 ZINC000586955437 JD Annotated Anodyne COC(=O)c1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cn1 ZINC000586955477 JD Annotated Anodyne COC(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 ZINC000586955671 JD Annotated Anodyne COC(=O)c1cc2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc2cc1OC ZINC000586955715 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C#N)c(C#N)cc4[nH]3)CC2)CC1 ZINC000586955737 JD Annotated Mild CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5c(cc4[nH]3)NC(=O)CC5)CC2)CC1 ZINC000586955761 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc([C@H](N)N=O)cc4[nH]3)CC2)CC1 ZINC000586955770 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc([C@@H](N)N=O)cc4[nH]3)CC2)CC1 ZINC000586955776 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc([N+](=O)[O-])c4[nH]3)CC2)CC1 ZINC000586955785 JD Annotated Bother COc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1OC ZINC000586955819 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)CC1 ZINC000586955867 JD Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5nc(O)[nH]c5cc4[nH]3)CC2)CC1 ZINC000586955982 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cncc([N+](=O)[O-])c4[nH]3)CC2)CC1 ZINC000586955999 JD Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCC(=O)N5)CC2)CC1 ZINC000586956027 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(=O)O)c(F)cc4[nH]3)CC2)CC1 ZINC000586956046 JD Annotated Anodyne CCOC(=O)Cc1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 ZINC000586956082 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)CC2)CC1 ZINC000586956089 JD Annotated Bother COC(=O)c1cccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 ZINC000586956096 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(S)nc(S)nc4[nH]3)CC2)CC1 ZINC000586956097 JD Annotated Anodyne COC(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1OC ZINC000586956099 JD Annotated Anodyne COc1cc(OC)c2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc2c1 ZINC000586956117 JD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)CC2)CC1 ZINC000586956195 JD Annotated Bother COc1ccc(Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1S(=O)(=O)N1CCOCC1 ZINC000586956458 JD Annotated Anodyne COc1ccc(Cc2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956649 JD Annotated Anodyne COc1ccc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956760 JD Annotated Anodyne COc1ccc(Cc2nc3c(S)nc(S)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956816 JD Annotated Anodyne COc1ccc(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956942 JD Annotated Anodyne COc1ccc(Cc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956951 JD Annotated Anodyne COc1ccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956981 JD Annotated Anodyne COc1ccc(Cc2nc3nc(Br)c[nH]c-3n2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957031 JD Annotated Anodyne COc1ccc(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957183 JD Annotated Anodyne COc1ccc(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957200 JD Annotated Anodyne COC(=O)c1cc2[nH]c(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)nc2cc1OC ZINC000586957241 JD Annotated Anodyne COc1ccc(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957250 JD Annotated Anodyne N=c1[nH]c2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc-2c(Cl)[nH]1 ZINC000586957280 JD Annotated Anodyne COC(=O)c1ccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2c1OC ZINC000586957284 JD Annotated Anodyne COc1ccc(Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957312 JD Annotated Bother O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586957436 JD Annotated Anodyne O=C1COc2cc3[nH]c(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)nc3cc2N1 ZINC000586957505 JD Annotated Anodyne C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586957569 JD Annotated Anodyne C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586957570 JD Annotated Anodyne O=[N+]([O-])c1cnc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1 ZINC000586957713 JD Annotated Bother Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 ZINC000586958363 JD Annotated Mild O=[N+]([O-])c1cncc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586959358 JD Annotated Bother O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(O)nc(S)nc4[nH]3)c2c1)N1CCOCC1 ZINC000586959442 JD Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 ZINC000586960458 JD Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 ZINC000586960521 JD Annotated Mild NNC(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586961076 JD Annotated Reactive COC(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2n1 ZINC000586961209 JD Annotated Anodyne COC(=O)c1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cn1 ZINC000586961908 JD Annotated Anodyne COC(=O)c1ccnc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc12 ZINC000586962087 JD Annotated Anodyne NS(=O)(=O)c1cccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586962539 JD Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(S)nc(S)nc4[nH]3)c2c1)N1CCOCC1 ZINC000586962805 JD Annotated Anodyne Cc1nn(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C)c1Br ZINC000586978806 JD Annotated Anodyne CCOc1n[nH]c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1Br ZINC000586980180 JD Annotated Anodyne CC(=O)[C@](O)(C(=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000586989899 JD Annotated Anodyne CC(=O)C(=O)[C@@](O)(c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000586990618 JD Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@@](O)(c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@H](C)O ZINC000586991231 JD Annotated Clean CCn1cc(Br)c(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)n1 ZINC000587000000 JD Annotated Anodyne NS(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 ZINC000587001828 JD Annotated Anodyne NS(=O)(=O)c1cccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 ZINC000587002277 JD Annotated Anodyne O=C(c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587008260 JD Annotated Anodyne CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)s1 ZINC000587024030 JD Annotated Anodyne CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)s1 ZINC000587024236 JD Annotated Anodyne O=C(NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1cc2c(s1)CCC2 ZINC000587035486 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cnc(Cl)[nH]c-2n1 ZINC000587040756 JD Annotated Anodyne N=c1[nH]c2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc-2c(Cl)[nH]1 ZINC000587041345 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2nc(Cl)c[nH]c-2n1 ZINC000587041476 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cncc([N+](=O)[O-])c2[nH]1 ZINC000587044993 JD Annotated Bother COc1nccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045021 JD Annotated Anodyne Nc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cn1 ZINC000587045082 JD Annotated Anodyne COc1cncc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045168 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc([N+](=O)[O-])cnc2[nH]1 ZINC000587045436 JD Annotated Bother N#Cc1nc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2nc1C#N ZINC000587045438 JD Annotated Mild Nc1nccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045575 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccnc(O)c2[nH]1 ZINC000587045576 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(O)nc(S)nc2[nH]1 ZINC000587045751 JD Annotated Anodyne Nc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1N ZINC000587045773 JD Annotated Anodyne N=C(N)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046009 JD Annotated Anodyne COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cn1 ZINC000587046037 JD Annotated Anodyne NC(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046049 JD Annotated Anodyne NC(=O)c1cccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046078 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(O)ncnc2[nH]1 ZINC000587046085 JD Annotated Anodyne Nc1ccnc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587046102 JD Annotated Anodyne COc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587046203 JD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cnnc(O)c2[nH]1 ZINC000587046204 JD Annotated Anodyne O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)nn1CC(F)(F)F ZINC000587092074 JD Annotated Bother O=C(c1ccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587092111 JD Annotated Bother CC(=O)C(=O)[C@@](O)(c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587101753 JD Annotated Clean CC(=O)[C@](O)(C(=O)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587101823 JD Annotated Anodyne CC(=O)C(=O)[C@@](O)(C(C)=O)[C@@](O)(c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@@H](C)O ZINC000587102593 JD Annotated Clean Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587117962 JD Annotated Bother CC(C)OC(=O)C1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC(F)(F)C1 ZINC000587131427 JD Annotated Anodyne O=S(=O)(NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(F)c(F)c1F ZINC000587135525 JD Annotated Anodyne O=C(c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587136325 JD Annotated Anodyne N=c1[nH]c2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc-2c(Cl)[nH]1 ZINC000587137369 JD Annotated Anodyne Nc1ncnc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc12 ZINC000587138966 JD Annotated Anodyne Nc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cn1 ZINC000587139296 JD Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(O)nc(S)nc3[nH]2)c1F)N1CCOCC1 ZINC000587139301 JD Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(O)ncnc3[nH]2)c1F)N1CCOCC1 ZINC000587139326 JD Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cnnc(O)c3[nH]2)c1F)N1CCOCC1 ZINC000587139655 JD Annotated Anodyne N#Cc1nc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2nc1C#N ZINC000587139864 JD Annotated Mild Nc1nccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587139881 JD Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(O)nc(O)nc3[nH]2)c1F)N1CCOCC1 ZINC000587139917 JD Annotated Anodyne N=c1[nH]cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc-2[nH]1 ZINC000587139979 JD Annotated Anodyne NNC(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587140274 JD Annotated Reactive Nc1nc(O)c2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2n1 ZINC000587140318 JD Annotated Anodyne O=C(c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587163875 JD Annotated Anodyne CN(Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 ZINC000587169751 JD Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(O)nc(N)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177090 JD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c12 ZINC000587181671 JD Annotated Anodyne CC1=C(c2ccc3nc(-c4nc(O)nc(O)c4I)[nH]c3c2)NNC(=O)C1 ZINC000587181802 JD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3nc(O)nc(O)c3I)[nH]c12 ZINC000587182520 JD Annotated Anodyne O=C(O)c1nn(Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1I ZINC000587184526 JD Annotated Bother O=C(O)c1nn(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1I ZINC000587184903 JD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12 ZINC000587185320 JD Annotated Anodyne COC(=O)c1cc2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2cc1OC ZINC000587185451 JD Annotated Anodyne CN1CCN(c2ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c3c2)CC1 ZINC000587185693 JD Annotated Anodyne COC(=O)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1OC ZINC000587185699 JD Annotated Anodyne CCS(=O)(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 ZINC000587185771 JD Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 ZINC000587185942 JD Annotated Anodyne COC(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1OC ZINC000587185978 JD Annotated Anodyne CC1=C(c2ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c3c2)NNC(=O)C1 ZINC000587186190 JD Annotated Anodyne O=C(c1ccc2nc(-c3nccnc3I)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587186267 JD Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)n1 ZINC000587186389 JD Annotated Bother CN(C)S(=O)(=O)c1cccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12 ZINC000587186455 JD Annotated Anodyne COC(=O)c1cc2nc(-c3nn(CC(=O)O)cc3I)[nH]c2cc1OC ZINC000587186552 JD Annotated Anodyne O=C(O)CN(Cc1nc2cnncc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195030 JD Annotated Clean O=C(O)CN(Cc1nc2ccnc(O)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195135 JD Annotated Clean Nc1ccnc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc12 ZINC000587195320 JD Annotated Clean Nc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cn1 ZINC000587195480 JD Annotated Clean O=C(O)CN(Cc1nc2c(O)ncnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195728 JD Annotated Clean O=C(O)CN(Cc1nc2ncc[nH]c-2n1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196010 JD Annotated Clean O=C(O)CN(Cc1nc2cnnc(O)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196016 JD Annotated Clean Nc1ncnc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc12 ZINC000587196058 JD Annotated Clean Nc1nccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587196084 JD Annotated Clean O=C(O)CN(Cc1nc2c(O)nc(O)nc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196915 JD Annotated Clean O=C(O)CN(Cc1nc2cncnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196927 JD Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc(CC(=O)N(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587197091 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587217409 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587217410 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587217411 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587217412 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587217518 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587217521 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587217522 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587217523 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587217567 JD Annotated Clean N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587217581 JD Annotated Clean N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587217583 JD Annotated Clean N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587217585 JD Annotated Clean N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587217855 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587217859 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587217861 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587217863 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587217865 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587217866 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587217867 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587217868 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)O ZINC000587217929 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)O ZINC000587217930 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)O ZINC000587217932 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)O ZINC000587217934 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587218051 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587218052 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587218053 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)O ZINC000587218055 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000587218127 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000587218128 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000587218129 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000587218132 JD Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 ZINC000587218452 JD Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 ZINC000587218456 JD Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 ZINC000587218459 JD Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 ZINC000587218461 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587218565 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587218566 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587218567 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587218568 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587218897 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587218902 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587218903 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587218904 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587218983 JD Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587218987 JD Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587218989 JD Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587218992 JD Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587219243 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587219245 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587219247 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587219248 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000587219319 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000587219324 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000587219326 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 ZINC000587219329 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587221022 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587221024 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587221028 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587221031 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587221240 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587221241 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587221242 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587221243 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587221554 JD Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587221555 JD Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587221556 JD Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587221557 JD Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587221950 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587221951 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587221953 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)c(Br)cc2[nH]1 ZINC000587221954 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)O ZINC000587222013 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)O ZINC000587222014 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)O ZINC000587222015 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)O ZINC000587222016 JD Annotated Anodyne CCCOc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br ZINC000587222515 JD Annotated Anodyne CCCOc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br ZINC000587222517 JD Annotated Anodyne CCCOc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br ZINC000587222518 JD Annotated Anodyne CCCOc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br ZINC000587222519 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587222559 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587222561 JD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587222563 JD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O ZINC000587222565 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587223989 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587224005 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587224006 JD Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587224007 JD Annotated Anodyne C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587224795 JD Annotated Anodyne C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587224803 JD Annotated Anodyne CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000587228419 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNCCNCC(=O)O)nc1-2 ZINC000587229080 JD Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587229627 JD Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587229629 JD Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587229631 JD Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587229632 JD Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 ZINC000587229866 JD Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 ZINC000587230876 JD Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587230928 JD Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587230935 JD Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587230936 JD Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587230937 JD Annotated Anodyne CC(C)(C)OC(=O)NC1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CCC(O)CC1 ZINC000587236554 JD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COCCN)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587245492 JD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@]4(N)CCOC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587248379 JD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@]4(N)CCOC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587248381 JD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)C4COC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587257041 JD Annotated Anodyne NC(=O)NCCC[C@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587259814 JD Annotated Anodyne COc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(OC)c([N+](=O)[O-])c1 ZINC000587261000 JD Annotated Bother COc1cc(OCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1[N+](=O)[O-] ZINC000587261806 JD Annotated Bother O=CC(C=O)c1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000587262287 JD Annotated Mild O=CC(C=O)c1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000587262299 JD Annotated Mild O=C(c1ccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1)N1CCN(CCO)CC1 ZINC000587263800 JD Annotated Bother N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587263821 JD Annotated Bother O=[N+]([O-])c1cccc(-n2cc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)nn2)c1 ZINC000587269247 JD Annotated Bother O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587269918 JD Annotated Bother O=C(c1ccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587270731 JD Annotated Bother O=C(O)c1cc(Br)cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12 ZINC000587271678 JD Annotated Bother N[C@@H](CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000587272339 JD Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587272576 JD Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587272591 JD Annotated Bother CCCCNS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1 ZINC000587273238 JD Annotated Bother Cc1cc(Cl)cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587273475 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273494 JD Annotated Bother CC1=C(c2ccc3nc([C@@H](O)[C@H](O)C(=O)Nc4ccc([N+](=O)[O-])cc4)[nH]c3c2)NNC(=O)C1 ZINC000587274016 JD Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(I)cnc2[nH]1 ZINC000587274089 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274104 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274168 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc4c(c3[nH]2)CCCC4)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274299 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C(C)(C)C)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274339 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4ccccc4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274822 JD Annotated Bother Cc1ccc2c(ccc3nc([C@H]4O[C@@H](OCCn5c([N+](=O)[O-])cnc5C)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c32)n1 ZINC000587274899 JD Annotated Bother Cc1c(Cl)ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587274951 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274978 JD Annotated Bother Cc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Cl ZINC000587274999 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275095 JD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275183 JD Annotated Bother CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587337060 JD Annotated Reactive CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587337079 JD Annotated Reactive CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587337084 JD Annotated Reactive CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587337089 JD Annotated Reactive CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587337093 JD Annotated Reactive CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587337108 JD Annotated Reactive CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587337117 JD Annotated Reactive CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@@]3(C=C21)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587337125 JD Annotated Reactive CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346734 JD Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587346736 JD Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346737 JD Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587346740 JD Annotated Clean C[C@@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587348267 JD Annotated Anodyne C[C@@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587348279 JD Annotated Anodyne C[C@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587348282 JD Annotated Anodyne C[C@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587348283 JD Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587353872 JD Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587353873 JD Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587353875 JD Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587353876 JD Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)C3=C2N(CCP(=O)(O)O)CCCN3)[C@H]1c1ccc(F)cc1 ZINC000587361059 JD Annotated Mild O=C1c2ccc(O)cc2O[C@@]2(C(=O)C3=C2N(CCP(=O)(O)O)CCCN3)[C@@H]1c1ccc(F)cc1 ZINC000587361061 JD Annotated Mild O=C1c2ccc(O)cc2O[C@@]2(C(=O)C3=C2N(CCP(=O)(O)O)CCCN3)[C@H]1c1ccc(F)cc1 ZINC000587361065 JD Annotated Mild O=C1c2ccc(O)cc2O[C@]2(C(=O)C3=C2N(CCP(=O)(O)O)CCCN3)[C@@H]1c1ccc(F)cc1 ZINC000587361066 JD Annotated Mild O=C1c2ccc(O)cc2O[C@]2(C(=O)C3=C2NCCCN3CCP(=O)(O)O)[C@H]1c1ccc(F)cc1 ZINC000587361205 JD Annotated Mild O=C1c2ccc(O)cc2O[C@@]2(C(=O)C3=C2NCCCN3CCP(=O)(O)O)[C@@H]1c1ccc(F)cc1 ZINC000587361207 JD Annotated Mild O=C1c2ccc(O)cc2O[C@@]2(C(=O)C3=C2NCCCN3CCP(=O)(O)O)[C@H]1c1ccc(F)cc1 ZINC000587361209 JD Annotated Mild O=C1c2ccc(O)cc2O[C@]2(C(=O)C3=C2NCCCN3CCP(=O)(O)O)[C@@H]1c1ccc(F)cc1 ZINC000587361212 JD Annotated Mild Cn1cc(S(N)(=O)=O)cc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369439 JD Annotated Anodyne Cn1cc(S(N)(=O)=O)cc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369440 JD Annotated Anodyne Cn1cc(S(N)(=O)=O)cc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587369441 JD Annotated Anodyne Cn1cc(S(N)(=O)=O)cc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587369442 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)C(C(C)(C)N)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383634 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)C(C(C)(C)N)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383652 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)C(C(C)(C)N)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383654 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)C(C(C)(C)N)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383655 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389284 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389285 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389286 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H]([C@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389287 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389288 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389289 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389290 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H]([C@H](C)O)C(=O)N3[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2 ZINC000587389291 JD Annotated Bother Cc1cc(N)c2c(c1)C(=O)C[C@@](Cn1c(=O)n(C)c(=O)n(C)c1=O)(c1ccc3c(c1)CCC3)O2 ZINC000587391643 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](Cn1c(=O)n(C)c(=O)n(C)c1=O)(c1ccc3c(c1)CCC3)O2 ZINC000587391655 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(CCO)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587393881 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(CCO)CC3)nc3c(C)cccn3c1=O)O2 ZINC000587393882 JD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395266 JD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395267 JD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395269 JD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395272 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(CCO)CC3)nc3ccc(C)cn3c1=O)O2 ZINC000587396099 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(CCO)CC3)nc3ccc(C)cn3c1=O)O2 ZINC000587396100 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](CNC(=O)CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)O2 ZINC000587408070 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](CNC(=O)CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)O2 ZINC000587408071 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1)O2 ZINC000587410684 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1)O2 ZINC000587410685 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1)O2 ZINC000587410686 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1)O2 ZINC000587410687 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)O2 ZINC000587410692 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1)O2 ZINC000587410693 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1)O2 ZINC000587410694 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)O2 ZINC000587410695 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1cc(C)on1 ZINC000587412083 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1cc(C)on1 ZINC000587412108 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1cc(C)on1 ZINC000587412109 JD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1cc(C)on1 ZINC000587412110 JD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](Br)C(=O)C(=O)[C@H]1Br)[C@@H](C2)C3=O ZINC000587419773 JD Annotated Reactive COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](Br)C(=O)C(=O)[C@@H]1Br)[C@@H](C2)C3=O ZINC000587419774 JD Annotated Reactive COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](Br)C(=O)C(=O)[C@H]1Br)[C@@H](C2)C3=O ZINC000587419775 JD Annotated Reactive COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](Br)C(=O)C(=O)[C@@H]1Br)[C@@H](C2)C3=O ZINC000587419776 JD Annotated Reactive COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)C(C(C)(C)N)=N[C@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428699 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)C(C(C)(C)N)=N[C@@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428705 JD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)N(C)C(C(C)(C)N)=N[C@@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428708 JD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)N(C)C(C(C)(C)N)=N[C@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587428711 JD Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCC(C(N)=O)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587438341 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCC(C(N)=O)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587438345 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(CCO)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587438770 JD Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(CCO)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O ZINC000587438775 JD Annotated Anodyne COc1cc2c3c(c1)O[C@](Cn1c(=O)n(C)c(=O)n(C)c1=O)(c1ccc4c(c1)CCC4)[C@@H](C2)C3=O ZINC000587439817 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@](Cn1c(=O)n(C)c(=O)n(C)c1=O)(c1ccc4c(c1)CCC4)[C@@H](C2)C3=O ZINC000587439824 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(CCO)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587440172 JD Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(CCO)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O ZINC000587440174 JD Annotated Anodyne COc1cc2c3c(c1)O[C@](CNC(=O)CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)[C@@H](C2)C3=O ZINC000587449535 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@](CNC(=O)CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)[C@@H](C2)C3=O ZINC000587449540 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4ccccc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1cc(C)on1)[C@@H](C2)C3=O ZINC000587450408 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4ccccc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1cc(C)on1)[C@@H](C2)C3=O ZINC000587450411 JD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1cc(C)on1)[C@@H](C2)C3=O ZINC000587450412 JD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1cc(C)on1)[C@@H](C2)C3=O ZINC000587450413 JD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc41)[C@@H](C2)C3=O ZINC000587450865 JD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc41)[C@@H](C2)C3=O ZINC000587450882 JD Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587453496 JD Annotated Anodyne COC(=O)[C@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587453499 JD Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587453503 JD Annotated Anodyne COC(=O)[C@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587453509 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@](Cn1c(=O)n(C)c(=O)n(C)c1=O)(c1ccc3c(c1)CCC3)CC2=O ZINC000587474576 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](Cn1c(=O)n(C)c(=O)n(C)c1=O)(c1ccc3c(c1)CCC3)CC2=O ZINC000587474577 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)CC2=O ZINC000587483609 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1)CC2=O ZINC000587483665 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)CC2=O ZINC000587483674 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1)CC2=O ZINC000587483680 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1)CC2=O ZINC000587483994 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1)CC2=O ZINC000587483998 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1)CC2=O ZINC000587484001 JD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1)CC2=O ZINC000587484002 JD Annotated Anodyne COC1=CC[C@@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)c2cc3c(O)nc(O)nc3nc21 ZINC000587560662 JD Annotated Clean COC1=CC[C@@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)c2cc3c(O)nc(O)nc3nc21 ZINC000587560673 JD Annotated Clean COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)c2cc3c(O)nc(O)nc3nc21 ZINC000587560674 JD Annotated Clean COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3C(=O)C2=O)c2cc3c(O)nc(O)nc3nc21 ZINC000587560675 JD Annotated Clean C[C@]12CC(=O)[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO ZINC000587561876 JD Annotated Anodyne C[C@@H]1CC2=C(c3nc4nc(O)nc(O)c4cc31)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@H](O)C2 ZINC000587561877 JD Annotated Anodyne C[C@@H]1CC2=C(c3nc4nc(O)nc(O)c4cc31)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@@H](O)C2 ZINC000587561879 JD Annotated Anodyne C[C@@H]1CC2=C(c3nc4nc(O)nc(O)c4cc31)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@@H](O)C2 ZINC000587561880 JD Annotated Anodyne C[C@@H]1CC2=C(c3nc4nc(O)nc(O)c4cc31)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@H](O)C2 ZINC000587561881 JD Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](c3cc4c(O)nc(O)nc4nc3C)[C@@]2(C)[C@@]12CO2 ZINC000587562463 JD Annotated Anodyne CC(=O)[C@@H]1C(=O)C=C2Oc3c(-c4ccc5c(O)nc(O)nc5n4)c(O)c(C)c(O)c3[C@]2(C)C1=O ZINC000587562567 JD Annotated Mild CC(=O)[C@H]1C(=O)C=C2Oc3c(-c4ccc5c(O)nc(O)nc5n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O ZINC000587562568 JD Annotated Mild CC(=O)[C@H]1C(=O)C=C2Oc3c(-c4ccc5c(O)nc(O)nc5n4)c(O)c(C)c(O)c3[C@]2(C)C1=O ZINC000587562569 JD Annotated Mild CC(=O)[C@@H]1C(=O)C=C2Oc3c(-c4ccc5c(O)nc(O)nc5n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O ZINC000587562570 JD Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H](c3ccc4c(O)nc(O)nc4n3)C(=O)[C@@]12C ZINC000587562612 JD Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](c3ccc4c(O)nc(O)nc4n3)C(=O)[C@]12C ZINC000587562613 JD Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](c3ccc4c(O)nc(O)nc4n3)C(=O)[C@@]12C ZINC000587562614 JD Annotated Mild CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H](c3ccc4c(O)nc(O)nc4n3)C(=O)[C@]12C ZINC000587562615 JD Annotated Mild O=C(CCl)N1CCN(S(=O)(=O)c2cccc(-c3ccc4c(O)nc(O)nc4n3)c2)CC1 ZINC000587562627 JD Annotated Reactive COCC(=O)Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587562654 JD Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c([N+](=O)[O-])c1 ZINC000587562946 JD Annotated Bother CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c([N+](=O)[O-])c1 ZINC000587562948 JD Annotated Bother O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)CC1 ZINC000587563226 JD Annotated Reactive Oc1nc(O)c2ccc(-c3ccc4c(c3)OCCOCCOCCOCCOCCO4)nc2n1 ZINC000587564096 JD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COCC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587564187 JD Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587567174 JD Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587568050 JD Annotated Anodyne COC(=O)c1nnn(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582604 JD Annotated Anodyne COC(=O)c1nnn(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582605 JD Annotated Anodyne COC(=O)c1nnn(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582606 JD Annotated Anodyne COC(=O)c1nnn(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582607 JD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587604931 JD Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587604935 JD Annotated Mild O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587604936 JD Annotated Mild O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587604937 JD Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587605252 JD Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587605253 JD Annotated Mild O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587605254 JD Annotated Mild O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587605256 JD Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O ZINC000587606861 JD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O ZINC000587606863 JD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H](O)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O ZINC000587606864 JD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O ZINC000587606865 JD Annotated Anodyne COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C=[N+]=[N-])c(C[C@H](N)C(=O)O)c2c1 ZINC000587620283 JD Annotated Clean COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)N3CCNC(=O)C3)c2c1 ZINC000587621029 JD Annotated Bother OC[C@@H](O)[C@@H](O)[C@H](O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1N1CCOCC1 ZINC000587628282 JD Annotated Anodyne Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3ccc(S(C)(=O)=O)cc23)c1=O ZINC000587651205 JD Annotated Anodyne O=c1c2cc(Cl)ccc2cnn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000587654530 JD Annotated Bother NNC(=O)[C@@H](CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)N1CCOCC1 ZINC000587656762 JD Annotated Reactive NNC(=O)[C@H](CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)N1CCOCC1 ZINC000587656763 JD Annotated Reactive NNC(=O)C[C@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)N1CCOCC1 ZINC000587656984 JD Annotated Reactive NNC(=O)C[C@@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)N1CCOCC1 ZINC000587656985 JD Annotated Reactive Cn1nc(SCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(=O)n(C)c1=O ZINC000587657687 JD Annotated Anodyne Cn1nc(SCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(=O)n(C)c1=O ZINC000587661242 JD Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cn(C)c(=O)n(C)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587668097 JD Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CN3CCS(=O)(=O)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587668712 JD Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3cn(C)c(=O)n(C)c3=O)c(=O)c3ccccc23)cc1OCC ZINC000587668992 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2c(N)n(C)c(=O)n(C)c2=O)([C@@H](C)Cl)N1 ZINC000587689426 JD Annotated Reactive C[C@H](Cl)[C@]1(c2c(N)n(C)c(=O)n(C)c2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587689427 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2c(N)n(C)c(=O)n(C)c2=O)([C@@H](C)Cl)N1 ZINC000587689428 JD Annotated Reactive C[C@H](Cl)[C@@]1(c2c(N)n(C)c(=O)n(C)c2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587689429 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2c(N)n(C)c(=O)n(C)c2=O)([C@@H](C)Cl)N1 ZINC000587689613 JD Annotated Reactive C[C@H](Cl)[C@]1(c2c(N)n(C)c(=O)n(C)c2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587689615 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2c(N)n(C)c(=O)n(C)c2=O)([C@@H](C)Cl)N1 ZINC000587689617 JD Annotated Reactive C[C@H](Cl)[C@@]1(c2c(N)n(C)c(=O)n(C)c2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587689618 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O[C@@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587753703 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](O[C@@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587753719 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](O[C@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587753722 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O[C@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587753725 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](CO)O[C@H](C=O)n2cnc3c(N)ncnc32)N1 ZINC000587754941 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](CO)O[C@H](C=O)n2cnc3c(N)ncnc32)N1 ZINC000587754942 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](CO)O[C@@H](C=O)n2cnc3c(N)ncnc32)N1 ZINC000587754943 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](CO)O[C@@H](C=O)n2cnc3c(N)ncnc32)N1 ZINC000587754944 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587755498 JD Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587755499 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587755500 JD Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587755501 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587757273 JD Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587757276 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587757277 JD Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 ZINC000587757278 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O[C@@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587758648 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](O[C@@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587758649 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](O[C@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587758650 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O[C@H](C=O)CO)n2cnc3c(N)ncnc32)N1 ZINC000587758651 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3C(=C/C2=N\NC(N)=O)[C@H](O)CN3C)N1 ZINC000587760539 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3C(=C/C2=N\NC(N)=O)[C@@H](O)CN3C)N1 ZINC000587760543 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3C(=CC2=NNC(N)=O)[C@H](O)CN3C)N1 ZINC000587760544 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3C(=CC2=NNC(N)=O)[C@@H](O)CN3C)N1 ZINC000587760545 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3C(=C/C2=N\NC(N)=O)[C@@H](O)CN3C)N1 ZINC000587760546 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3C(=CC2=NNC(N)=O)[C@H](O)CN3C)N1 ZINC000587760547 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3C(=C/C2=N\NC(N)=O)[C@H](O)CN3C)N1 ZINC000587760548 JD Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3C(=CC2=NNC(N)=O)[C@@H](O)CN3C)N1 ZINC000587760549 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3C(=CC2=NNC(N)=O)[C@H](O)CN3C)N1 ZINC000587762827 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3C(=C/C2=N\NC(N)=O)[C@@H](O)CN3C)N1 ZINC000587762829 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3C(=CC2=NNC(N)=O)[C@H](O)CN3C)N1 ZINC000587762832 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3C(=CC2=NNC(N)=O)[C@@H](O)CN3C)N1 ZINC000587762833 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3C(=C/C2=N\NC(N)=O)[C@H](O)CN3C)N1 ZINC000587762834 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3C(=C/C2=N\NC(N)=O)[C@H](O)CN3C)N1 ZINC000587762835 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3C(=CC2=NNC(N)=O)[C@@H](O)CN3C)N1 ZINC000587762836 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3C(=C/C2=N\NC(N)=O)[C@@H](O)CN3C)N1 ZINC000587762838 JD Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C/N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587772911 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C\N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587772921 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C\N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587772923 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C/N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587772924 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C/N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587773471 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C/N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587773475 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C\N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587773479 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C\N(C)C)Oc1c2c(=O)n(C)c(=O)n1C ZINC000587773482 JD Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C2=CNc3nc(N)nc(O)c3N2)([C@H](C)O)N1 ZINC000587792003 JD Annotated Anodyne C[C@H](O)[C@]1(C2=CNc3nc(N)nc(O)c3N2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587792008 JD Annotated Anodyne C[C@H](O)[C@@]1(C2=CNc3nc(N)nc(O)c3N2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587792010 JD Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C2=CNc3nc(N)nc(O)c3N2)([C@H](C)O)N1 ZINC000587792011 JD Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C2=CNc3nc(N)nc(O)c3N2)([C@H](C)O)N1 ZINC000587793263 JD Annotated Anodyne C[C@H](O)[C@@]1(C2=CNc3nc(N)nc(O)c3N2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587793264 JD Annotated Anodyne C[C@H](O)[C@]1(C2=CNc3nc(N)nc(O)c3N2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587793265 JD Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2=CNc3nc(N)nc(O)c3N2)([C@H](C)O)N1 ZINC000587793266 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587796622 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587796623 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587796624 JD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587796625 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587799444 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587799446 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587799448 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 ZINC000587799450 JD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587845840 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587845852 JD Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587845854 JD Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587845856 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587848238 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587848240 JD Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587848241 JD Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587848244 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587848403 JD Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587848406 JD Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587848410 JD Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C1=C2NCCCN1CCP(=O)(O)O ZINC000587848411 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587851549 JD Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587851550 JD Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587851551 JD Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C1=C2N(CCP(=O)(O)O)CCCN1 ZINC000587851552 JD Annotated Mild CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](CC(=O)NN)N1CCOCC1 ZINC000587860170 JD Annotated Reactive CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](CC(=O)NN)N1CCOCC1 ZINC000587860171 JD Annotated Reactive CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C[C@@H](C(=O)NN)N1CCOCC1 ZINC000587860246 JD Annotated Reactive CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C[C@H](C(=O)NN)N1CCOCC1 ZINC000587860247 JD Annotated Reactive COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSc1nn(C)c(=O)n(C)c1=O ZINC000587864058 JD Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](CC(=O)NN)N1CCOCC1 ZINC000587866204 JD Annotated Reactive CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](CC(=O)NN)N1CCOCC1 ZINC000587866207 JD Annotated Reactive CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C[C@@H](C(=O)NN)N1CCOCC1 ZINC000587867164 JD Annotated Reactive CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C[C@H](C(=O)NN)N1CCOCC1 ZINC000587867165 JD Annotated Reactive COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1 ZINC000587868692 JD Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1nn(C)c(=O)n(C)c1=O ZINC000587869280 JD Annotated Anodyne CCOC(=O)c1nn(C(=O)c2ccn(Cn3cc(Br)cn3)n2)c(OCC)c1C#N ZINC000587877017 JD Annotated Mild COC(=O)C(C(=O)OC)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 ZINC000587887480 JD Annotated Mild COC(=O)[C@@](C)(O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1=O ZINC000587891127 JD Annotated Mild COC(=O)[C@](C)(O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1=O ZINC000587891128 JD Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)nc1O ZINC000587891252 JD Annotated Mild Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000587895351 JD Annotated Mild Cn1c(=O)n(C)c2cc(S(N)(=O)=O)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 ZINC000587896183 JD Annotated Mild COC(=O)c1nc(S(C)(=O)=O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587896189 JD Annotated Mild COCN(c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1)S(C)(=O)=O ZINC000587897058 JD Annotated Mild COc1ccc(Cl)cc1C#Cc1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)nc1O ZINC000587912417 JD Annotated Mild COc1ccc(Cl)cc1C#CC1=C(Br)C(=O)N(CCOCCOCCN)C1=O ZINC000587912491 JD Annotated Mild CN1CCN(c2ccc(-n3c(O)c(CC(=O)O)c(CC(=O)O)c3O)cc2Br)CC1 ZINC000587935047 JD Annotated Anodyne Nc1cccc(Br)c1-n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587935626 JD Annotated Anodyne CC1(C)COC(c2cccc(-n3c(ON4C(=O)CCC4=O)ccc3ON3C(=O)CCC3=O)c2)=N1 ZINC000587937318 JD Annotated Anodyne Nc1c(Br)cccc1-n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587937373 JD Annotated Anodyne CN1CCN(c2ccc(-n3c(O)ccc3OCC[C@H](N)C(=O)O)cc2Br)CC1 ZINC000587937687 JD Annotated Anodyne COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2nn(-c3ncccn3)cc2Br)c1OC ZINC000587938809 JD Annotated Anodyne COC(=O)C(C(=O)OC)c1cc(OC)n(-c2nn(-c3ncccn3)cc2Br)c1OC ZINC000587939243 JD Annotated Anodyne O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1NCc1ccccc1Br ZINC000587939421 JD Annotated Anodyne COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1nn(-c2ncccn2)cc1Br ZINC000587939842 JD Annotated Anodyne O=C(O)c1cc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Br)cn1 ZINC000587940368 JD Annotated Anodyne COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cc(C(=O)O)ncc2Br)c1OC ZINC000587940751 JD Annotated Anodyne Cc1ncc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)nc1Br ZINC000587941850 JD Annotated Anodyne COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2nn(-c3ncccn3)cc2Br)c1OC ZINC000587942173 JD Annotated Anodyne COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cc(C(=O)O)ncc2Br)c1OC ZINC000587942402 JD Annotated Anodyne O=N[C@H](COc1cc(F)cc(F)c1)n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587944353 JD Annotated Anodyne O=N[C@@H](COc1cc(F)cc(F)c1)n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587944356 JD Annotated Anodyne O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1nc(N2CCCCC2)ncc1F ZINC000587945255 JD Annotated Anodyne O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1cnc(Cc2ccc(F)cc2)nc1 ZINC000587945534 JD Annotated Anodyne O=C(O)Cc1c(CC(=O)O)c(O)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1O ZINC000587946897 JD Annotated Anodyne O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1n[nH]c(-c2ccccc2F)n1 ZINC000587946915 JD Annotated Anodyne O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@H]1O ZINC000587948127 JD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@H]1O ZINC000587948128 JD Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@H]1O ZINC000587948239 JD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@H]1O ZINC000587948240 JD Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)C[C@H]1O ZINC000587948383 JD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)C[C@H]1O ZINC000587948386 JD Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)ncc3[nH]2)C[C@H]1O ZINC000587948707 JD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)ncc3[nH]2)C[C@H]1O ZINC000587948708 JD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3c(Cl)ccnc3[nH]2)C[C@H]1O ZINC000587948885 JD Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3c(Cl)ccnc3[nH]2)C[C@H]1O ZINC000587948887 JD Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3c(F)cnc(Cl)c3[nH]2)C[C@H]1O ZINC000587949036 JD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3c(F)cnc(Cl)c3[nH]2)C[C@H]1O ZINC000587949039 JD Annotated Clean Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc1-2 ZINC000587971110 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc1-2 ZINC000587971111 JD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc1-2 ZINC000587971112 JD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C ZINC000059029444 JD Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 ZINC000059223353 JD Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 ZINC000059223574 JD Annotated Anodyne Nc1cnc2c(c1)c(=O)n1n2CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000059223979 JD Annotated Anodyne COc1ccc(Cn2c(=O)c3cc(OCCO)ccc3n(C3CCN(C=O)CC3)c2=O)cc1OC ZINC000059224510 JD Annotated Anodyne O=c1[nH][nH]c2nc(CN3CCCN(S(=O)(=O)c4cccc(F)c4)CC3)nc3cccc1c32 ZINC000059279975 JD Annotated Anodyne C/C(=N/NC(=O)Cc1cn2ccsc2n1)c1ccc(S(=O)(=O)NCCCC(=O)O)cc1 ZINC000059541244 JD Annotated Reactive CC(=O)O[C@H]1C(C)=C[C@@H]2[C@@]13O[C@H]([C@H]1CC(=O)C[C@@H](C)[C@]21O)[C@@](C)(OC(C)=O)[C@H]3OC(C)=O ZINC000059779267 JD Annotated Anodyne CC(=O)O[C@H]1C(C)=C[C@H]2[C@@]13O[C@H]([C@H]1CC(=O)C[C@@H](C)[C@@]12O)[C@@](C)(OC(C)=O)[C@H]3OC(C)=O ZINC000059779271 JD Annotated Anodyne N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1 ZINC000006007122 JD Annotated Reactive Cc1nc2ccc(S(=O)(=O)Nc3ccccn3)cc2c(=O)n1NS(=O)(=O)c1ccccn1 ZINC000006013572 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2[n+]2cccc(C(N)=O)c2)cc1 ZINC000006018961 JD Annotated Mild Cc1ccc(S(=O)(=O)N[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2[n+]2cccc(C(N)=O)c2)cc1 ZINC000006018963 JD Annotated Mild NCC(=O)N1CCN(c2nc(N3CCCC3)c3nc(Cl)c(NCc4ccccc4)nc3n2)CC1 ZINC000006041259 JD Annotated Anodyne O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)NNS(=O)(=O)c1ccc(Cl)cc1 ZINC000006058930 JD Annotated Reactive CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(CCO)C(=O)c1snc(C(N)=O)c1N ZINC000006074446 JD Annotated Anodyne CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(CCO)C(=O)c1snc(C(N)=O)c1N ZINC000006074850 JD Annotated Anodyne O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 ZINC000060245227 JD Annotated Anodyne O=c1ccc2ncc(F)c3c2n1C[C@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 ZINC000060245230 JD Annotated Anodyne CCOC(=O)/C=c1/s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000061868514 JD Annotated Anodyne CCNC(=O)N(C)c1c(CC)nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn12 ZINC000061903544 JD Annotated Anodyne OC[C@@H]1CN(Cc2ccncc2)C[C@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)O1 ZINC000061905702 JD Annotated Anodyne OC[C@@H]1CN(Cc2cccnc2)C[C@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)O1 ZINC000061906124 JD Annotated Anodyne COc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)C2)cc(OC)c1OC ZINC000061907792 JD Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CC)CCN(C)C ZINC000061908821 JD Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CC)CCOC ZINC000061908965 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920933 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920934 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000061920943 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000061920944 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000061920967 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000061920968 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000061920969 JD Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000061920970 JD Annotated Anodyne O=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(N3CCN(c4cnccn4)CC3)ccc1C2=O ZINC000061921100 JD Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2cccn2C)C1=O ZINC000061921202 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000061921585 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000061921773 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(Br)ccc2S1(=O)=O ZINC000061921781 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCC2)C(=O)N1CCCN1CCCC1=O ZINC000061921897 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1CCCN1CCCC1=O ZINC000061921899 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1CCCN1CCCC1=O ZINC000061921902 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1CCCN1CCCC1=O ZINC000061921903 JD Annotated Anodyne COCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921912 JD Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921914 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccccc1 ZINC000061922007 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccccc1 ZINC000061922008 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@H]1O2 ZINC000061922225 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)Cc1cncnc1 ZINC000061922333 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061922336 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000061922517 JD Annotated Mild C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000061922592 JD Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000061922759 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000061922760 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000061922765 JD Annotated Mild COCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000061922777 JD Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCOCC1 ZINC000061922779 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)C1CCOCC1 ZINC000061922793 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@H]3[C@H](CO)O2)CC1 ZINC000061922822 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000061922845 JD Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NCCCN(C)C)C1 ZINC000061922897 JD Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1 ZINC000061922902 JD Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(N4CCN(C)CC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1cccnc1 ZINC000061923989 JD Annotated Anodyne C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(N4CCN(C)CC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 ZINC000061923992 JD Annotated Anodyne COCCNC(=S)N(C)[C@H]1C[C@H]2c3cc(N4CCN(C)CC4)ccc3CCN2C(=O)[C@H]1[C@H](C)O ZINC000061923998 JD Annotated Anodyne CC(C)(C)S(=O)(=O)N1C[C@H]2C(=C(CCO)C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)[C@@H]1CCO ZINC000061924372 JD Annotated Anodyne CC(C)(C)S(=O)(=O)N1C[C@@H]2C(=C(CCO)C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)[C@H]1CCO ZINC000061924392 JD Annotated Anodyne COc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(N5CCCC5)ncnc43)C2)cc(OC)c1OC ZINC000061928874 JD Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N\Cc1ccccc1 ZINC000061942169 JD Annotated Mild COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N\Cc3ccccc3)N21 ZINC000061942171 JD Annotated Mild CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N/C ZINC000061942234 JD Annotated Mild C/N=C1/N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12 ZINC000061942237 JD Annotated Mild CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C(=O)OC)cc3)N1[C@@]2(CC)C(=O)OC ZINC000061944615 JD Annotated Anodyne CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C(=O)OC)cc3)N21 ZINC000061944629 JD Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C(=O)OC)cc3)N1[C@@]2(C)C(=O)OC ZINC000061944652 JD Annotated Anodyne CCOC(=O)CC[C@H](NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1)C(=O)OCC ZINC000061945177 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000061945409 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000061945418 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061945446 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc2cnnn2CCCC1=O ZINC000061945450 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000061945454 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccccc1 ZINC000061945463 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061945470 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccccc1 ZINC000061945471 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccccc1 ZINC000061945473 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccccc1 ZINC000061945474 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F ZINC000061945475 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000061945545 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000061945548 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000061945559 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000061945568 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000061945575 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061945587 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061945596 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061945608 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000061945627 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000061945628 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000061945631 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000061945633 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000061945637 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000061945641 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000061945645 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000061945647 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2cnnn2CCCC1=O ZINC000061945655 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000061945671 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000061945677 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061945690 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000061945691 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000061945704 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000061945709 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc2cnnn2CCCC1=O ZINC000061945710 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000061945712 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000061945715 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000061945721 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000061945726 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061945728 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000061945757 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000061945761 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000061945763 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000061945773 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061945793 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061945797 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000061945805 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000061945821 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000061945823 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061945826 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000061945828 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061945829 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061945831 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000061945839 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000061945846 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000061945849 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccccc1 ZINC000061945871 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061945873 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000061945896 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCc2cnnn2CCCC1=O ZINC000061945928 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061945947 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061945973 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061945979 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccccc1 ZINC000061945981 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F ZINC000061945983 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccccc1 ZINC000061945989 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061945991 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCc2cnnn2CCCC1=O ZINC000061945995 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061945996 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000061946022 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000061946023 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000061946029 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000061946032 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000061946038 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000061946087 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000061946091 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000061946116 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000061946120 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCC(F)(F)F ZINC000061946130 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCC(F)(F)F ZINC000061946132 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061946134 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCC(F)(F)F ZINC000061946135 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061946139 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061946141 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000061946181 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000061946183 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061946205 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCc2cnnn2CCCC1=O ZINC000061946207 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061946210 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000061946216 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000061946225 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061946226 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000061946231 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc2cn(nn2)CCCC1=O ZINC000061946236 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000061946240 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061946258 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061946272 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061946339 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061946343 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061946344 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F ZINC000061946349 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000061946354 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000061946356 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F ZINC000061946366 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061946371 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061946373 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061946378 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000061946379 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061946382 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061946398 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061946403 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000061946420 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000061946448 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061946449 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061946462 JD Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O ZINC000061946992 JD Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O ZINC000061946993 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccccc1 ZINC000061947090 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947094 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947097 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947098 JD Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)NC(C)C ZINC000061947099 JD Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1 ZINC000061947106 JD Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947122 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947139 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947140 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947141 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(C)=O ZINC000061947150 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COc1ccccc1 ZINC000061947151 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)C1CCCCC1 ZINC000061947153 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1 ZINC000061947155 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1 ZINC000061947156 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccccc1 ZINC000061947157 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947158 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947159 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947162 JD Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000061947164 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947172 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947178 JD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1 ZINC000061947181 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947185 JD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947186 JD Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000061947199 JD Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947202 JD Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947206 JD Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947208 JD Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1 ZINC000061947218 JD Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccccc1 ZINC000061947220 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947230 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947233 JD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947234 JD Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000061947244 JD Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947251 JD Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947252 JD Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947253 JD Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1 ZINC000061947261 JD Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000061947262 JD Annotated Anodyne CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)C(=O)OCC ZINC000061947301 JD Annotated Anodyne CNC[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061947755 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O ZINC000061948371 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000061948375 JD Annotated Anodyne C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C ZINC000061948384 JD Annotated Mild C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C ZINC000061948388 JD Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@@H]2COC1=O ZINC000061948471 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O ZINC000061948492 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O ZINC000061948494 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@@H]2COC1=O ZINC000061948507 JD Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000061948541 JD Annotated Anodyne C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO ZINC000061948616 JD Annotated Mild C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C ZINC000061948638 JD Annotated Mild O=C(NC[C@@H]1CCCO1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O ZINC000061948786 JD Annotated Anodyne CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1 ZINC000061949107 JD Annotated Anodyne Cn1c(=O)nc(O)c2c1nc(N=Nc1c(O)[nH]c3ccc(Br)cc13)n2C[C@@H](O)CO ZINC000617980743 JD Annotated Clean Cn1c(=O)nc(O)c2c1nc(N=Nc1c(O)[nH]c3ccc(Br)cc13)n2C[C@H](O)CO ZINC000617980744 JD Annotated Clean CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)/C=C\[C@@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C ZINC000617995254 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)/C=C\[C@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000617995255 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)/C=C\[C@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C ZINC000617995256 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@H](O)C/C=C(C)/C=C\[C@@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000617995257 JD Annotated Anodyne Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)n[nH]1 ZINC000618007427 JD Annotated Anodyne CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1 ZINC000618007573 JD Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1 ZINC000618007574 JD Annotated Reactive COC(=O)[C@H](CSSCCN(C)C)NC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl ZINC000618007671 JD Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1 ZINC000618007884 JD Annotated Reactive CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1 ZINC000618007886 JD Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CC1 ZINC000618007925 JD Annotated Reactive Cc1ccccc1C(=O)NCC(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1ccncc1 ZINC000618007968 JD Annotated Reactive Cc1ccccc1C(=O)NCC(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1cccnc1 ZINC000618008010 JD Annotated Reactive Cc1ccccc1C(=O)NCC(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1ccccn1 ZINC000618008110 JD Annotated Reactive C[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N1C(=O)c2ccccc2C1=O ZINC000618008191 JD Annotated Reactive C[C@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N1C(=O)c2ccccc2C1=O ZINC000618008193 JD Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)C1 ZINC000618008665 JD Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)CC1 ZINC000618009266 JD Annotated Reactive CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@H](O)C/C=C(C)/C=C/[C@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C ZINC000618009302 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@H](O)C/C=C(C)/C=C/[C@@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000618009303 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@H](O)C/C=C(C)/C=C/[C@@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C ZINC000618009304 JD Annotated Anodyne CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@H](O)C/C=C(C)/C=C/[C@H](O)C[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C ZINC000618009305 JD Annotated Anodyne COC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 ZINC000618009311 JD Annotated Reactive C[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N1C(=O)c2ccccc2C1=O ZINC000618009351 JD Annotated Reactive C[C@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N1C(=O)c2ccccc2C1=O ZINC000618009352 JD Annotated Reactive COC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 ZINC000618009428 JD Annotated Reactive C=CCNC(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3S[C@H](c4ccc(Cl)cc4)C[C@@H]3N2)CC1 ZINC000618012433 JD Annotated Mild C=CCNC(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3S[C@@H](c4ccc(Cl)cc4)C[C@H]3N2)CC1 ZINC000618012435 JD Annotated Mild C=CCNC(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3S[C@H](c4ccc(Cl)cc4)C[C@H]3N2)CC1 ZINC000618012436 JD Annotated Mild C=CCNC(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3S[C@@H](c4ccc(Cl)cc4)C[C@@H]3N2)CC1 ZINC000618012437 JD Annotated Mild Cc1nc(S)sc1CC(=O)N1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)S[C@@H]2CCCC[C@@H]23)CC1 ZINC000618012638 JD Annotated Anodyne Cc1nc(S)sc1CC(=O)N1CCN(C[C@@H]2NC(=O)[C@H]3[C@@H]4CCCC[C@@H]4S[C@H]3N2)CC1 ZINC000618012645 JD Annotated Anodyne Cc1nc(S)sc1CC(=O)N1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)S[C@H]2CCCC[C@@H]23)CC1 ZINC000618012646 JD Annotated Anodyne Cc1nc(S)sc1CC(=O)N1CCN(C[C@@H]2NC(=O)[C@H]3[C@@H]4CCCC[C@H]4S[C@H]3N2)CC1 ZINC000618012647 JD Annotated Anodyne COc1ccc([C@H](CNC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)N2CCOCC2)cc1OC ZINC000618012901 JD Annotated Anodyne COc1ccc([C@H](CNC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)N2CCOCC2)cc1OC ZINC000618012902 JD Annotated Anodyne Cc1cccc(CN2CCN(C(=O)CN(C)C[C@@H]3NC(=O)[C@@H]4[C@@H](N3)SC[C@@H]4c3ccco3)CC2)c1 ZINC000618012958 JD Annotated Anodyne Cc1cccc(CN2CCN(C(=O)CN(C)C[C@@H]3NC(=O)[C@@H]4[C@@H](N3)SC[C@H]4c3ccco3)CC2)c1 ZINC000618012961 JD Annotated Anodyne Cc1cccc(CN2CCN(C(=O)CN(C)C[C@@H]3NC(=O)[C@H]4[C@@H](c5ccco5)CS[C@H]4N3)CC2)c1 ZINC000618012962 JD Annotated Anodyne Cc1cccc(CN2CCN(C(=O)CN(C)C[C@@H]3NC(=O)[C@@H]4[C@H](N3)SC[C@H]4c3ccco3)CC2)c1 ZINC000618012963 JD Annotated Anodyne O=C1N[C@H](CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)N[C@H]2CCS[C@H]12 ZINC000618013360 JD Annotated Anodyne O=C1N[C@H](CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)N[C@@H]2CCS[C@H]12 ZINC000618013362 JD Annotated Anodyne O=C1N[C@H](CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)N[C@@H]2CCS[C@@H]12 ZINC000618013363 JD Annotated Anodyne O=C1N[C@H](CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)N[C@H]2CCS[C@@H]12 ZINC000618013364 JD Annotated Anodyne Cc1c(C(=O)N(C)C[C@@H]2NC(=O)[C@H]3SCC[C@@H]3N2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000618013404 JD Annotated Anodyne Cc1c(C(=O)N(C)C[C@@H]2NC(=O)[C@@H]3SCC[C@H]3N2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000618013408 JD Annotated Anodyne Cc1c(C(=O)N(C)C[C@@H]2NC(=O)[C@@H]3SCC[C@@H]3N2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000618013409 JD Annotated Anodyne Cc1c(C(=O)N(C)C[C@@H]2NC(=O)[C@H]3SCC[C@H]3N2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000618013410 JD Annotated Anodyne O=C1N=c2ccc(NC(=O)CCSC[C@@H]3NC(=O)[C@H]4[C@@H]5CCCC[C@H]5S[C@H]4N3)cc2=N1 ZINC000618013554 JD Annotated Anodyne O=C1N=c2ccc(NC(=O)CCSC[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@@H]3CCCC[C@@H]34)cc2=N1 ZINC000618013563 JD Annotated Anodyne O=C1N=c2ccc(NC(=O)CCSC[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@H]3CCCC[C@@H]34)cc2=N1 ZINC000618013564 JD Annotated Anodyne O=C1N=c2ccc(NC(=O)CCSC[C@@H]3NC(=O)[C@H]4[C@@H]5CCCC[C@@H]5S[C@H]4N3)cc2=N1 ZINC000618013565 JD Annotated Anodyne COc1cc(-c2nnc(CS[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@H](C(=O)O)[C@@H]4C)o2)cc(OC)c1OC ZINC000618013577 JD Annotated Anodyne COc1cc(-c2nnc(CS[C@@H]3NC(=O)[C@H]4[C@H](C)[C@@H](C(=O)O)S[C@H]4N3)o2)cc(OC)c1OC ZINC000618013582 JD Annotated Anodyne COc1cc(-c2nnc(CS[C@@H]3NC(=O)[C@H]4[C@H](C)[C@H](C(=O)O)S[C@H]4N3)o2)cc(OC)c1OC ZINC000618013583 JD Annotated Anodyne COc1cc(-c2nnc(CS[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@@H](C(=O)O)[C@@H]4C)o2)cc(OC)c1OC ZINC000618013584 JD Annotated Anodyne O=C1N=c2ccc(NC(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc2=N1 ZINC000618013629 JD Annotated Anodyne CN(C(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3[C@@H](N2)SC[C@H]3c2cccs2)CC1)c1ccccc1 ZINC000618014080 JD Annotated Anodyne CN(C(=O)CN1CCN(C[C@@H]2NC(=O)[C@H]3[C@H](c4cccs4)CS[C@H]3N2)CC1)c1ccccc1 ZINC000618014085 JD Annotated Anodyne CN(C(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3[C@@H](N2)SC[C@@H]3c2cccs2)CC1)c1ccccc1 ZINC000618014087 JD Annotated Anodyne CN(C(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)SC[C@@H]3c2cccs2)CC1)c1ccccc1 ZINC000618014088 JD Annotated Anodyne C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nnc(N4CCCCC4)n3-c3ccccc3)O[C@H](C)[C@@H]12 ZINC000618014325 JD Annotated Anodyne C[C@@H]1NNC(=O)[C@H]2[C@@H]1[C@H](C)O[C@H]2NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 ZINC000618014326 JD Annotated Anodyne C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nnc(N4CCCCC4)n3-c3ccccc3)O[C@@H](C)[C@@H]12 ZINC000618014327 JD Annotated Anodyne C[C@@H]1NNC(=O)[C@H]2[C@@H]1[C@@H](C)O[C@H]2NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 ZINC000618014328 JD Annotated Anodyne O=C(NCC1CC1)[C@@H]1CCCN(C(=O)CSC[C@@H]2NC(=O)[C@@H]3[C@H](N2)S[C@@H]2CCC[C@@H]23)C1 ZINC000618014452 JD Annotated Anodyne O=C(NCC1CC1)[C@@H]1CCCN(C(=O)CSC[C@@H]2NC(=O)[C@@H]3[C@H](N2)S[C@H]2CCC[C@@H]23)C1 ZINC000618014453 JD Annotated Anodyne O=C(NCC1CC1)[C@@H]1CCCN(C(=O)CSC[C@@H]2NC(=O)[C@H]3[C@@H]4CCC[C@H]4S[C@H]3N2)C1 ZINC000618014454 JD Annotated Anodyne O=C(NCC1CC1)[C@@H]1CCCN(C(=O)CSC[C@@H]2NC(=O)[C@H]3[C@@H]4CCC[C@@H]4S[C@H]3N2)C1 ZINC000618014455 JD Annotated Anodyne CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@@H](Cl)C[C@H]2N1)C(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 ZINC000618014549 JD Annotated Reactive CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@H](Cl)C[C@H]2N1)C(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 ZINC000618014550 JD Annotated Reactive CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@@H](Cl)C[C@@H]2N1)C(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 ZINC000618014552 JD Annotated Reactive CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@H](Cl)C[C@@H]2N1)C(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 ZINC000618014553 JD Annotated Reactive Cc1ccc([C@@H]2[C@H](C)S[C@@H]3N[C@H](CN4CCN(CC(=O)NC5CC5)CC4)NC(=O)[C@H]32)cc1 ZINC000618014728 JD Annotated Anodyne Cc1ccc([C@@H]2[C@H](C)S[C@@H]3N[C@@H](CN4CCN(CC(=O)NC5CC5)CC4)NC(=O)[C@@H]32)cc1 ZINC000618014729 JD Annotated Anodyne Cc1ccc([C@@H]2[C@H](C)S[C@@H]3N[C@@H](CN4CCN(CC(=O)NC5CC5)CC4)NC(=O)[C@H]32)cc1 ZINC000618014730 JD Annotated Anodyne Cc1ccc([C@@H]2[C@H](C)S[C@@H]3N[C@H](CN4CCN(CC(=O)NC5CC5)CC4)NC(=O)[C@@H]32)cc1 ZINC000618014731 JD Annotated Anodyne C[C@@H]1[C@H](C(=O)N2CCN(c3ccccc3)CC2)S[C@@H]2N[C@@H](CN3CCCCC3)NC(=O)[C@H]21 ZINC000618014736 JD Annotated Anodyne C[C@H]1[C@H]2C(=O)N[C@H](CN3CCCCC3)N[C@H]2S[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000618014737 JD Annotated Anodyne C[C@@H]1[C@H](C(=O)N2CCN(c3ccccc3)CC2)S[C@@H]2N[C@H](CN3CCCCC3)NC(=O)[C@H]21 ZINC000618014738 JD Annotated Anodyne C[C@H]1[C@H]2C(=O)N[C@@H](CN3CCCCC3)N[C@H]2S[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000618014739 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CN1CCN(Cc3nc4ccccc4s3)CC1)N2CC ZINC000618015037 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](CN1CCN(Cc3nc4ccccc4s3)CC1)N2CC ZINC000618015040 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](CN1CCN(Cc3nc4ccccc4s3)CC1)N2CC ZINC000618015041 JD Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](CN1CCN(Cc3nc4ccccc4s3)CC1)N2CC ZINC000618015042 JD Annotated Anodyne CN(C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000618015635 JD Annotated Anodyne CN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000618015640 JD Annotated Anodyne CN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000618015641 JD Annotated Anodyne CN(CC(=O)N(C)[C@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@@H]1N)Cc1nc2ccccc2o1 ZINC000618015767 JD Annotated Anodyne CN(CC(=O)N(C)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@@H]1N)Cc1nc2ccccc2o1 ZINC000618015769 JD Annotated Anodyne O=C1N[C@@H]2[C@H](c3ccccc3F)NNN2[C@@H]2C[C@@H](C(=O)N3CCN(C4CCCCC4)CC3)CC[C@@H]12 ZINC000618016390 JD Annotated Anodyne O=C1N[C@@H]2[C@H](c3ccccc3F)NNN2[C@@H]2C[C@@H](C(=O)N3CCN(C4CCCCC4)CC3)CC[C@H]12 ZINC000618016391 JD Annotated Anodyne O=C1N[C@@H]2[C@H](c3ccccc3F)NNN2[C@@H]2C[C@H](C(=O)N3CCN(C4CCCCC4)CC3)CC[C@H]12 ZINC000618016392 JD Annotated Anodyne O=C1N[C@@H]2[C@H](c3ccccc3F)NNN2[C@@H]2C[C@H](C(=O)N3CCN(C4CCCCC4)CC3)CC[C@@H]12 ZINC000618016393 JD Annotated Anodyne CC(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000618016466 JD Annotated Anodyne CC(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000618016468 JD Annotated Anodyne CC(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000618016469 JD Annotated Anodyne C[C@H](CSc1nc2ccccc2s1)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1N1CCOCC1 ZINC000618016478 JD Annotated Anodyne C[C@H](CSc1nc2ccccc2s1)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1N1CCOCC1 ZINC000618016480 JD Annotated Anodyne C[C@H](CSc1nc2ccccc2s1)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@@H]1N1CCOCC1 ZINC000618016481 JD Annotated Anodyne C[C@H](CSc1nc2ccccc2s1)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1N1CCOCC1 ZINC000618016484 JD Annotated Anodyne Cc1ccnc(SCCCN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@H]2N2CCN(c3ccccc3)CC2)n1 ZINC000618016518 JD Annotated Anodyne Cc1ccnc(SCCCN2[C@@H]3C(=O)NC(=O)N(C)[C@H]3N[C@@H]2N2CCN(c3ccccc3)CC2)n1 ZINC000618016521 JD Annotated Anodyne Cc1ccnc(SCCCN2[C@@H]3C(=O)NC(=O)N(C)[C@H]3N[C@H]2N2CCN(c3ccccc3)CC2)n1 ZINC000618016522 JD Annotated Anodyne Cc1ccnc(SCCCN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@@H]2N2CCN(c3ccccc3)CC2)n1 ZINC000618016523 JD Annotated Anodyne CCCCN1C(=O)N[C@@H]2[C@@H](NS[C@H]2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1=O ZINC000618016645 JD Annotated Anodyne CCCCN1C(=O)N[C@@H]2[C@H](NS[C@@H]2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1=O ZINC000618016646 JD Annotated Anodyne CCCCN1C(=O)N[C@@H]2[C@H](NS[C@H]2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1=O ZINC000618016647 JD Annotated Anodyne CCCCN1C(=O)N[C@H]2[C@@H](C(=O)N3CCN(c4ccc(Cl)cc4)CC3)SN[C@H]2C1=O ZINC000618016648 JD Annotated Anodyne C[C@]1(O)CC2(CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)OC[C@@H]1N1CCC(=O)NC1=O ZINC000618016796 JD Annotated Anodyne O=C1COc2ccccc2C/C=C/CC2(CCN(C(=O)c3cccnn3)CC2)C(=O)NCCN1 ZINC000618016843 JD Annotated Anodyne C[C@H]1CN([C@H]2CC3(CCN(C(=O)c4cccc(OCCCN)c4)CC3)OC[C@]2(C)O)C(=O)NC1=O ZINC000618016933 JD Annotated Anodyne COC(C)(C)C(=O)N1CCC2(C/C=C/Cc3ccccc3OCC(=O)NCCNC2=O)CC1 ZINC000618016938 JD Annotated Anodyne C[C@@H]1CN([C@H]2CC3(CCN(C(=O)c4cccc(OCCCN)c4)CC3)OC[C@]2(C)O)C(=O)NC1=O ZINC000618016940 JD Annotated Anodyne C[C@@H]1CN(C(=O)c2ccc3nn[nH]c3c2)C[C@@H](C(=O)NCCSSCCN(C)C)O1 ZINC000618017334 JD Annotated Reactive C[C@]12C(=C(O)C(=O)c3c1ccc1c3CCC1=O)/C(=C/NCC(=O)O)C(=O)C[C@H]2OC(=O)CCC(=O)O ZINC000062178997 JD Annotated Mild CO[C@]12O[C@@H](O)C3=C1[C@@](C)(CCC3=O)c1cc3c(OS(=O)(=O)O)ccc(O)c3cc1C2=O ZINC000062224548 JD Annotated Mild CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cncc4sc(C(N)=O)c(N)c34)CC2)cc1 ZINC000621429290 JD Annotated Anodyne CCN[C@@H]1CN(c2nc(N3CCO[C@@H](NCC)C3)nc(N3CCCc4ccccc43)n2)CCO1 ZINC000064274728 JD Annotated Anodyne CCCCCCC[C@H]1CN[C@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000064348893 JD Annotated Mild CCCCCCC[C@@H]1CN[C@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000064348895 JD Annotated Mild CCCCCCC[C@@H]1CN[C@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)C1 ZINC000064353889 JD Annotated Reactive CCCCCCC[C@@H]1CN[C@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)C1 ZINC000064353890 JD Annotated Reactive CCCN1C(N2CCN(CC(=O)c3cc4ccccc4[nH]3)CC2)=N[C@@H]2[C@@H]1C(=O)N=C(O)N2C ZINC000064361525 JD Annotated Anodyne CCCN1C(N2CCN(CC(=O)c3cc4ccccc4[nH]3)CC2)=N[C@@H]2[C@H]1C(=O)N=C(O)N2C ZINC000064361527 JD Annotated Anodyne CCCN1C(N2CCN(CC(=O)c3cc4ccccc4[nH]3)CC2)=N[C@H]2[C@@H]1C(=O)N=C(O)N2C ZINC000064361530 JD Annotated Anodyne CCCCCCC[C@H]1CN[C@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)C1 ZINC000064373384 JD Annotated Reactive CN1C(N2CCN(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21 ZINC000064415717 JD Annotated Reactive CCN1C(N2CCN(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21 ZINC000064415718 JD Annotated Reactive CN1C(N2CCN(C(=O)N/N=C/c3ccc([N+](=O)[O-])s3)CC2)=NS(=O)(=O)c2ccccc21 ZINC000064417212 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H](O)[C@H]1O ZINC000064426672 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O ZINC000064426728 JD Annotated Reactive CCn1cc(C(=O)N/N=C2\C(=O)N(CN3CCN(C)CC3)c3ccccc32)c(=O)c2ccc(C)nc21 ZINC000064437225 JD Annotated Reactive NCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1 ZINC000064446495 JD Annotated Anodyne CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F ZINC000064446748 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 ZINC000064446856 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 ZINC000064446858 JD Annotated Reactive CC(=O)ON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000064447206 JD Annotated Reactive CC(=O)ON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000064447207 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 ZINC000064447252 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000064447603 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000064447605 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000064447607 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000064447608 JD Annotated Reactive Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(CC(=O)NN)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000064447652 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000064448008 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000064448010 JD Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](F)[C@H]1O ZINC000064448705 JD Annotated Reactive CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](N(CCCc2ccc(N(CCCl)CCCl)cc2)OC)[C@@H]1O ZINC000064448714 JD Annotated Reactive N=C(N)NCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1 ZINC000064448846 JD Annotated Anodyne CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H]2[C@H](O)C(=O)O[C@@H]2[C@H]1O ZINC000064453861 JD Annotated Reactive CCN1C(N2CCN(C(=O)N/N=C/c3ccc([N+](=O)[O-])s3)CC2)=NS(=O)(=O)c2ccccc21 ZINC000064491806 JD Annotated Reactive CC(C)=C[C@@H]1NC(=O)OC/C=C\c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O ZINC000064491868 JD Annotated Anodyne CC[C@@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000064502289 JD Annotated Anodyne CCCO[C@H]1[C@@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@@H](O)[C@@H]2OCO[C@@H]2[C@@H]1O ZINC000064512108 JD Annotated Anodyne CCO[C@H]1[C@@H]2OCO[C@@H]2[C@H](O)[C@@H](O)[C@H]1NC(=O)/C(C)=C/c1cc(F)c(OCCCF)cc1F ZINC000064513204 JD Annotated Anodyne CCCO[C@H]1[C@@H]2OCO[C@@H]2[C@H](O)[C@@H](O)[C@H]1NC(=O)/C(C)=C/c1cc(F)c(OCCCF)cc1F ZINC000064527327 JD Annotated Anodyne CC(=O)NCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21 ZINC000064527904 JD Annotated Mild CO[C@@H]1[C@@H](O)[C@@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@@H](O)[C@@H]2OCO[C@@H]21 ZINC000064527950 JD Annotated Anodyne CO[C@H]1[C@@H]2OCO[C@@H]2[C@H](O)[C@@H](O)[C@H]1NC(=O)/C(C)=C/c1cc(F)c(OCCCF)cc1F ZINC000064539368 JD Annotated Anodyne CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C[C@@H]1/C(N)=N\OC ZINC000064549413 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C[C@H]1/C(N)=N\OC ZINC000064549414 JD Annotated Mild CCO/N=C(/N)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C/C1=N\OC ZINC000064549415 JD Annotated Mild CCO/N=C(/N)[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C/C1=N\OC ZINC000064549416 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H]1/C(N)=N\OCC ZINC000064549876 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@H]1/C(N)=N\OCC ZINC000064549877 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H]1/C(N)=N\OC ZINC000064559191 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@H]1/C(N)=N\OC ZINC000064559192 JD Annotated Mild CCO/N=C(/N)[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC ZINC000064559193 JD Annotated Mild CCO/N=C(/N)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC ZINC000064559194 JD Annotated Mild CCO/N=C(/N)[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C/C1=N\OC ZINC000064559472 JD Annotated Mild CCO/N=C(/N)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C/C1=N\OC ZINC000064559473 JD Annotated Mild CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1/C(N)=N\OC ZINC000064560030 JD Annotated Mild CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1/C(N)=N\OC ZINC000064560032 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@@H]1/C(N)=N\O ZINC000064560276 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@H]1/C(N)=N\O ZINC000064560277 JD Annotated Mild CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1/C(N)=N\OCC ZINC000064560509 JD Annotated Mild CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@@H]1/C(N)=N\OC ZINC000064560523 JD Annotated Mild CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@H]1/C(N)=N\OC ZINC000064560524 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@@H]1/C(N)=N\OC ZINC000064560540 JD Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@H]1/C(N)=N\OC ZINC000064560541 JD Annotated Mild C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CNC1=O ZINC000064573518 JD Annotated Anodyne CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@@H]1/C(N)=N\O ZINC000064573775 JD Annotated Mild CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@H]1/C(N)=N\O ZINC000064573777 JD Annotated Mild C[C@H]1C[C@@H](CO)[C@H](O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@H]4[C@@H](O)[C@H](C)[C@H]3O[C@H]2C1 ZINC000064634051 JD Annotated Anodyne in-vitro CCO[C@H]1[C@@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@@H](O)[C@@H]2OCO[C@@H]2[C@@H]1O ZINC000064746215 JD Annotated Anodyne C=CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccc(OC)cc1OC ZINC000006552060 JD Annotated Mild C=CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccc(OC)cc1OC ZINC000006552061 JD Annotated Mild COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O ZINC000006576932 JD Annotated Anodyne COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O ZINC000006576933 JD Annotated Anodyne COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O ZINC000006576934 JD Annotated Anodyne CC[C@@H](C)NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577124 JD Annotated Anodyne CC[C@H](C)NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577125 JD Annotated Anodyne CC[C@@H](C)NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577126 JD Annotated Anodyne CC[C@H](C)NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577127 JD Annotated Anodyne CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000006577165 JD Annotated Anodyne CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC(N(C)C[C@@H]4CCCO4)CC3)CC2)CC1 ZINC000006577286 JD Annotated Anodyne aggregator CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC(N(C)C[C@H]4CCCO4)CC3)CC2)CC1 ZINC000006577287 JD Annotated Anodyne aggregator COc1cc(CCC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc(OC)c1OC ZINC000006577618 JD Annotated Anodyne NC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000006716473 JD Annotated Bother Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F ZINC000653663060 JD Annotated Anodyne Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3C[S@@]4=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F ZINC000653664720 JD Annotated Anodyne Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3C[S@]4=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F ZINC000653664721 JD Annotated Anodyne Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F ZINC000653682831 JD Annotated Anodyne CCOC(=O)CNc1nc(-n2[nH]c(-c3ccccn3)nc2=N)c2cc(OC)c(OC)cc2n1 ZINC000653687455 JD Annotated Anodyne CO[C@H]1[C@@H](C(=O)NO)O[C@@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@H]1O ZINC000653697067 JD Annotated Mild CO[C@@H]1[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)O[C@H](C(=O)NO)[C@@H]1O ZINC000653697133 JD Annotated Mild CC(=O)c1c(C(F)(F)F)[n+](=O)c2cc(N3CCC(O)CC3)c(N3CCC(O)CC3)cc2n1O ZINC000653700747 JD Annotated Anodyne C[N+](CCNC(=O)C(Cl)Cl)(CCNC(=O)C(Cl)Cl)CCNC(=O)C(Cl)Cl ZINC000653705347 JD Annotated Reactive O=C1C[C@@H](NCc2cc3c(nn2)OCCO3)CCN1C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32 ZINC000653709160 JD Annotated Anodyne O=C1C[C@H](NCc2cc3c(nn2)OCCO3)CCN1C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32 ZINC000653709161 JD Annotated Anodyne CC(=O)OCC(CCn1cc(C#CC2CC2)c(=O)n(C(=O)c2ccccc2)c1=O)COC(C)=O ZINC000653712762 JD Annotated Mild C/C=C/CC[C@H]1Cc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC)[C@H](O)[C@H]3O)c(OC)c(O)c2C(=O)O1 ZINC000653712998 JD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccco2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000653715024 JD Annotated Mild CN1C(C(=O)/C=C/c2cn(CC(=O)NC3CCCCC3)nn2)=C(O)c2ccccc2S1(=O)=O ZINC000653715478 JD Annotated Mild C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CN)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O ZINC000653716008 JD Annotated Mild NCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1 ZINC000653725598 JD Annotated Anodyne CNc1nc(C(F)(F)F)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)n2N)s1 ZINC000653735582 JD Annotated Anodyne Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C(F)(F)F)n3N)nn2)c(N)n1 ZINC000653735644 JD Annotated Anodyne CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4c(Br)c(Br)c(Br)n4[C@@H]3C[C@]21O ZINC000653736159 JD Annotated Anodyne CC(C)(C)[C@@H](O)C(=O)N1Cc2ccccc2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1nnnn1 ZINC000653743770 JD Annotated Anodyne COc1ccccc1-c1csc2nc(N3CCN[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3COC4)c12 ZINC000653749362 JD Annotated Anodyne Cn1cnc(S(=O)(=O)n2ncc3c2CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1 ZINC000653754354 JD Annotated Anodyne Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F ZINC000653754889 JD Annotated Anodyne Cn1cnc(S(=O)(=O)n2cc3c(n2)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1 ZINC000653755626 JD Annotated Anodyne Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3C[C@@H](F)[C@H](F)C3)n2)cc1OC(F)F ZINC000653755697 JD Annotated Anodyne N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)c4cnc[nH]4)c3C2)CO[C@@H]1c1cc(F)ccc1F ZINC000653758655 JD Annotated Anodyne Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F ZINC000653760075 JD Annotated Anodyne Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3C[C@H](F)[C@H](F)C3)n2)cc1OC(F)F ZINC000653760136 JD Annotated Anodyne Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F ZINC000653773188 JD Annotated Anodyne C[C@@](CCN1Cc2cc(C#Cc3ccc(COC(=N)O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O ZINC000653779448 JD Annotated Mild C[C@H](NC(=O)c1n[nH]c2cc(NCc3cccc(NC(=O)c4cnccn4)c3)ccc12)C(N)=O ZINC000653792894 JD Annotated Anodyne NS(=O)(=O)c1ccc(-n2c(S)nc3c(I)cccc3c2=O)cc1 ZINC000653794395 JD Annotated Anodyne CN(C)S(=O)(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 ZINC000653808123 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)NC3[C@@H]4CN(C(=O)c5ccccc5)C[C@@H]34)c12 ZINC000653808406 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)NC3[C@H]4CN(C(=O)c5ccccc5)C[C@H]34)c12 ZINC000653808410 JD Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N[C@H]3[C@@H]4CN(C(=O)c5ccccc5)C[C@@H]43)c12 ZINC000653808412 JD Annotated Anodyne CN1CCN(C(=O)c2cc3c(NCCN)c4c(c(NCCN)c3o2)C(=O)c2ccccc2C4=O)CC1 ZINC000653808728 JD Annotated Clean O=C1c2ccccc2C(=O)c2c1c(NCCNCCO)c1ccoc1c2NCCNCCO ZINC000653808738 JD Annotated Clean COc1cc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cncnn4)C3)s2)ccc1F ZINC000653812634 JD Annotated Anodyne CC1=C(N2CCC3(CCN(C[C@@H](O)c4cc5c(cc4Cl)Cn4nnnc4-5)CC3)C2=O)COC1=O ZINC000653821659 JD Annotated Anodyne CC(=O)Nc1nc(O)c2nc(CNc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cnc2n1 ZINC000653822612 JD Annotated Anodyne CC(=O)Nc1nc(O)c2nc(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cnc2n1 ZINC000653822633 JD Annotated Anodyne CC1=C(N2CCC3(CCN(C[C@H](O)c4cc5c(cc4C)Cn4nnnc4-5)CC3)C2=O)COC1=O ZINC000653825255 JD Annotated Anodyne CC1=C(N2CCC3(CCN(C[C@H](O)c4cc5c(cc4Cl)Cn4nnnc4-5)CC3)C2=O)COC1=O ZINC000653825892 JD Annotated Anodyne O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCOCC4)s3)on2)=C1N1CC1 ZINC000653834975 JD Annotated Mild CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@H]1N ZINC000653842757 JD Annotated Mild CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@@H]1N ZINC000653842758 JD Annotated Mild CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@@H]1CN ZINC000653842799 JD Annotated Mild O=C1Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)C[C@@H]3CCCNC3)c(Cl)cc2N1 ZINC000653844004 JD Annotated Anodyne CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@H]1O ZINC000653845130 JD Annotated Mild CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@@H]1O ZINC000653845131 JD Annotated Mild CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@@H]1CN ZINC000653845141 JD Annotated Mild CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@H]1CN ZINC000653845142 JD Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn(-c4cccc(C(=O)O)c4)nn3)[C@H](C)[C@H]12 ZINC000653845433 JD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn(-c4ccccc4C(=O)O)nn3)[C@H](C)[C@H]12 ZINC000653845460 JD Annotated Anodyne CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@H]1CN ZINC000653846334 JD Annotated Mild NC1CCN(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1 ZINC000653849268 JD Annotated Anodyne CNC1CCN(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1 ZINC000653849288 JD Annotated Anodyne CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2CS1(=O)=O ZINC000653850807 JD Annotated Anodyne CN1C(=O)Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc21 ZINC000653851518 JD Annotated Anodyne O=C1Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)CC3CCNCC3)c(Cl)cc2N1 ZINC000653851607 JD Annotated Anodyne CN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1 ZINC000653851657 JD Annotated Anodyne O=C1Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)C[C@H]3CCCNC3)c(Cl)cc2N1 ZINC000653851671 JD Annotated Anodyne O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)N1CCNCC1 ZINC000653852812 JD Annotated Anodyne Cc1cc(C(=O)N2CCN(C(=O)c3cc(F)cc(N4CCNCC4)c3)CC2)ccc1O[C@H]1CCNC1 ZINC000653861076 JD Annotated Anodyne O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)coc2ccc(F)cc12 ZINC000653873499 JD Annotated Mild O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)coc2ccc(Cl)cc12 ZINC000653873551 JD Annotated Mild O=C(O)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1 ZINC000653875513 JD Annotated Mild CCCCn1ccc(=O)c(O)c1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CCC(=O)OC ZINC000653882363 JD Annotated Anodyne CCCCCCn1ccc(=O)c(O)c1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CCC(=O)OC ZINC000653882398 JD Annotated Anodyne COC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@H]1[C@@]23O)NC(=O)c1ccccc1F ZINC000653884660 JD Annotated Anodyne COC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@@H]1[C@@]23O)NC(=O)c1ccccc1F ZINC000653884661 JD Annotated Anodyne Cc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1 ZINC000653887487 JD Annotated Mild O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)coc2ccc(O)cc12 ZINC000653887553 JD Annotated Mild CCc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1 ZINC000653887592 JD Annotated Mild O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2C[C@H](O)Cn1cc(CN2CCOCC2)nn1 ZINC000653895805 JD Annotated Clean O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2C[C@@H](O)Cn1cc(CN2CCOCC2)nn1 ZINC000653895806 JD Annotated Clean COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000653915955 JD Annotated Anodyne Cc1cc2c(NCCNCCO)c3c(c(NCCNCCO)c2o1)C(=O)c1ccccc1C3=O ZINC000066066006 JD Annotated Clean Cc1cn([C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)c(=O)[nH]c1=O ZINC000066066044 JD Annotated Bother Cc1cn([C@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)c(=O)[nH]c1=O ZINC000066066045 JD Annotated Bother Cc1cn([C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)c(=O)[nH]c1=O ZINC000066066046 JD Annotated Bother Cc1cn([C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)c(=O)[nH]c1=O ZINC000066066047 JD Annotated Bother Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NCC(N)=O)c3)c2c1 ZINC000066066317 JD Annotated Anodyne Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@@H](C)C(N)=O)c3)c2c1 ZINC000066066318 JD Annotated Anodyne Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1 ZINC000066066319 JD Annotated Anodyne CCOC(=O)c1ccc(S(=O)(=O)CN2C(=O)[C@@H]3Cc4ccccc4CN3S2(=O)=O)cc1 ZINC000066074064 JD Annotated Anodyne CCOC(=O)c1ccc(S(=O)(=O)CN2C(=O)[C@H]3Cc4ccccc4CN3S2(=O)=O)cc1 ZINC000066074065 JD Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3nccs3)c(=O)c2OC2CCCC2)CC1 ZINC000066074197 JD Annotated Anodyne COc1ccc(N2CCN(CN3C(=O)/C(=N\NC(=S)NO)c4cc(F)ccc43)CC2)cc1 ZINC000066075540 JD Annotated Mild CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(OC)cc3)CC2)c2ccc(F)cc21 ZINC000066075542 JD Annotated Mild O=c1c(N2CCOCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1 ZINC000066077394 JD Annotated Anodyne Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000066078598 JD Annotated Anodyne COc1ccc(N2CCN(CN3C(=O)/C(=N\NC(=S)NO)c4cc(C)ccc43)CC2)cc1 ZINC000066078627 JD Annotated Mild CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(OC)cc3)CC2)c2ccc(C)cc21 ZINC000066079194 JD Annotated Mild CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(N)c3)c(=O)c2OC2CCCC2)CC1 ZINC000066080326 JD Annotated Anodyne C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CC#N)cc3)cc2)CC1)C(=O)NO ZINC000066099192 JD Annotated Mild CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000066111909 JD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000066111910 JD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000066111911 JD Annotated Anodyne C=CCN1c2ccccc2[C@@]23CCC(=O)N(CCOC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000066112802 JD Annotated Mild C=CCN1c2ccccc2[C@]23CCC(=O)N(CCOC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000066112803 JD Annotated Mild C=CCN1c2ccccc2[C@@]23CCC(=O)N(CCOC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000066112804 JD Annotated Mild CN1C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)=NS(=O)(=O)c2ccccc21 ZINC000066113108 JD Annotated Anodyne CCOC(=O)/C=c1/s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000066113128 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1 ZINC000066123129 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](CO)N(C(=O)NC2CCCCC2)C3=N1 ZINC000066138518 JD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3Nc4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000066148816 JD Annotated Mild C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3Nc4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000066148819 JD Annotated Mild CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000066157291 JD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000066157294 JD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000066157295 JD Annotated Anodyne C/C(=C\c1cc(F)c(OCCC(C)(C)F)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066258253 JD Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccccc1F)[C@H](C3)C2 ZINC000066258619 JD Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]1OC(=O)CN1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066258912 JD Annotated Mild in-vitro CCOC(=O)/C=C1\C(OC(C)=O)=C[C@@H](COC(C)=O)O[C@@H]1OCC(=O)NCc1ccccc1 ZINC000066259606 JD Annotated Anodyne O=c1[nH]c(=O)n(C/C=C/CN2c3cccc4c3N(CCC4)S2(=O)=O)cc1Br ZINC000066262800 JD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@H]21 ZINC000067203862 JD Annotated Mild in-man C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@H]21 ZINC000067203867 JD Annotated Mild in-man O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1 ZINC000068197099 JD Annotated Anodyne Cc1cccc([C@@H](O)C(=O)N2N=CC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1 ZINC000068197102 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccncc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000068203046 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000068203047 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cnccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000068203050 JD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cnccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000068203053 JD Annotated Anodyne C=C1C[C@]23C[C@H]1CC[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]3C=O ZINC000070450874 JD Annotated Mild in-vitro biogenic C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](CC[C@H]12)C3 ZINC000070450917 JD Annotated Anodyne in-vitro biogenic C=C1C[C@]23C[C@H]1CC[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 ZINC000070450985 JD Annotated Mild 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]1CCC1=CCOC1=O ZINC000070451032 JD Annotated Mild in-vitro biogenic CNCCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](OC(C)=O)[C@]3(C)C(=O)OC)[C@H]1C ZINC000070451060 JD Annotated Anodyne in-vitro biogenic CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@@H]2[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000070451127 JD Annotated Anodyne in-vitro biogenic CC1(C)[C@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070454069 JD Annotated Anodyne in-vitro biogenic C=C1C[C@]23C[C@H]1CC[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 ZINC000070454154 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3 ZINC000070454319 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3 ZINC000070454322 JD Annotated Mild in-vitro biogenic C[C@@]1(CO)O[C@H](Oc2ccc([C@H](O)CC(=O)c3ccc(O)cc3O)cc2)[C@@](C)(O)[C@](C)(O)[C@@]1(C)O ZINC000070454600 JD Annotated Anodyne in-vitro biogenic C[C@@]1(CO)O[C@H](Oc2ccc(C(=O)C[C@@H](O)c3ccc(O)cc3)c(O)c2)[C@](C)(O)[C@@](C)(O)[C@]1(C)O ZINC000070454601 JD Annotated Anodyne in-vitro biogenic CC1(C)OC(=O)C[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2C[C@H](O)[C@@H]2[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000070454692 JD Annotated Anodyne in-vitro biogenic C[C@H]1CC[C@]2(C)N(C1)C[C@H]1[C@H]([C@H](O)C[C@]3(O)[C@@H]4C[C@H](O)[C@H]5C[C@H](O)CC[C@@]5(C)[C@H]4C[C@]13O)[C@]2(C)O ZINC000070454871 JD Annotated Anodyne in-vitro biogenic CC1(C)C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12 ZINC000070455230 JD Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c2C1=O ZINC000070647084 JD Annotated Mild in-vitro Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c2C1=O ZINC000070647088 JD Annotated Mild in-vitro C[C@H]1O[C@@H](c2ccc3cc4c(c(O)c3c2O)C(=O)C[C@]2(O)C[C@@](C)(O)CC(=O)[C@H]42)C[C@@H](O)[C@@H]1O ZINC000070647089 JD Annotated Anodyne in-vitro C[C@H]1O[C@@H](c2ccc3cc4c(c(O)c3c2O)C(=O)C[C@]2(O)C[C@@](C)(O)CC(=O)[C@@H]42)C[C@@H](O)[C@@H]1O ZINC000070647090 JD Annotated Anodyne in-vitro COc1cc(O)c2c(c1C)C(=O)OCC(=S)NCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071277223 JD Annotated Anodyne Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)P(=O)(O)O)OC4=O)cc3F)cn2)n1 ZINC000071282063 JD Annotated Anodyne COCCN(C)S(=O)(=O)c1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O ZINC000071296619 JD Annotated Clean O=C1c2ncc3c(c(S(=O)(=O)N4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O ZINC000071316842 JD Annotated Clean COc1cc(O)c2c(c1C)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071329139 JD Annotated Anodyne O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Br)cnc21 ZINC000071329754 JD Annotated Bother COc1cc(O)c2c(c1Cl)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071330327 JD Annotated Anodyne NC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O ZINC000071333626 JD Annotated Bother NCC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O ZINC000071340287 JD Annotated Bother CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000072103614 JD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000072103615 JD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000072103616 JD Annotated Anodyne O=C(Cc1ccc([N+](=O)[O-])cc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 ZINC000072106385 JD Annotated Bother CC(=O)N1CCC2(CC1)Oc1cc(O)ccc1[C@@H]1C2=CCn2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000072108949 JD Annotated Anodyne CC(=O)N1CCC2(CC1)Oc1cc(O)ccc1[C@H]1C2=CCn2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000072108950 JD Annotated Anodyne C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@@H](C)C[C@@H](C)[C@@H](C)O)CC[C@@H]1C ZINC000072110283 JD Annotated Mild C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@@](O)(CO)C[C@@H](C)C[C@@H](C)[C@@H](C)O)CC[C@@H]1C ZINC000072110284 JD Annotated Mild C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@@H](C)[C@@H](C)O)CC[C@@H]1C ZINC000072110285 JD Annotated Mild C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@@](O)(CO)C[C@H](C)C[C@@H](C)[C@@H](C)O)CC[C@@H]1C ZINC000072110286 JD Annotated Mild CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C)C[C@H](C4=CC(=O)OC4)O[C@H](CC[C@]1(O)CO)[C@H]32 ZINC000072112104 JD Annotated Anodyne O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000072112745 JD Annotated Mild CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])C[C@@H]3C)c(F)c21 ZINC000072114684 JD Annotated Bother CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])C[C@H]3C)c(F)c21 ZINC000072114685 JD Annotated Bother C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000072121347 JD Annotated Mild COc1ccc2nc(C)cc(NC(=O)CN3C[C@H](CN4CCN(C(C)=O)CC4)OC3=O)c2c1 ZINC000072121406 JD Annotated Anodyne COc1ccc2nc(C)cc(NC(=O)CN3C[C@@H](CN4CCN(C(C)=O)CC4)OC3=O)c2c1 ZINC000072121407 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000072134167 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000072134168 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000072134169 JD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000072139657 JD Annotated Anodyne CCOC(=O)N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000072140899 JD Annotated Reactive CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000072140900 JD Annotated Reactive CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC ZINC000072140911 JD Annotated Anodyne CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1C(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)CC ZINC000072140913 JD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000072142231 JD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000072142232 JD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000072142233 JD Annotated Anodyne N[C@@]1(CCn2ncc(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072142356 JD Annotated Anodyne N[C@]1(CCn2ncc(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072142357 JD Annotated Anodyne CNC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(OC)c(F)c2)cc1 ZINC000072171071 JD Annotated Anodyne Nc1ncn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)n1 ZINC000072173188 JD Annotated Anodyne COc1ccc(-n2c(-c3cccc(NS(C)(=O)=O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000072173250 JD Annotated Anodyne CC(=O)NNC(=O)CSc1nnc(Cc2c(NC(C)=O)sc3c2CCCC3)n1NC(C)=O ZINC000072173301 JD Annotated Reactive N[C@@]1(CCn2cc(F)c(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072173401 JD Annotated Anodyne N[C@]1(CCn2cc(F)c(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072173402 JD Annotated Anodyne CC(=O)Nc1sc2c(c1Cc1nnc(SCc3nnc(S)n3N)n1NC(C)=O)CCCC2 ZINC000072174348 JD Annotated Anodyne CC(=O)Nn1c(Cc2c(NC(=O)CCl)sc3c2CCCC3)nnc1SCC(=O)NN ZINC000072174878 JD Annotated Reactive N#Cc1c(-c2ccc(OCC(=O)NC[C@H](O)CO)cc2)c(C#N)c2nc3ccccc3n2c1N ZINC000072175146 JD Annotated Mild N#Cc1c(-c2ccc(OCC(=O)NC[C@@H](O)CO)cc2)c(C#N)c2nc3ccccc3n2c1N ZINC000072175147 JD Annotated Mild N#CCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072176007 JD Annotated Mild COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000072176528 JD Annotated Anodyne O=C(Cc1ccc(O)nc1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC[C@@H]3CNC3CC3)c(Cl)c21 ZINC000072179105 JD Annotated Reactive CN1CCN(c2cc(CN[C@@H]3COc4nc([N+](=O)[O-])cn4C3)ccc2OC(F)(F)F)CC1 ZINC000072179294 JD Annotated Bother O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(C(=O)O)cc54)CC3)nc2N1 ZINC000072179784 JD Annotated Anodyne CN1CCN(c2cc(OC(F)(F)F)ccc2CN[C@@H]2COc3nc([N+](=O)[O-])cn3C2)CC1 ZINC000072180260 JD Annotated Bother O=C(Cc1ccc(O)nc1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21 ZINC000072180854 JD Annotated Reactive CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)CC1 ZINC000072322780 JD Annotated Mild CNc1cc(OC)c2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1 ZINC000073140698 JD Annotated Anodyne C=CCSC[C@H](N)C(=O)Oc1c(OC)cc(C(=O)OCCCCNC(=N)N)cc1OC ZINC000073141067 JD Annotated Mild O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccnc(F)c2)CC1 ZINC000073142356 JD Annotated Anodyne O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2cccc(Cl)n2)CC1 ZINC000073142361 JD Annotated Anodyne CCCOCCn1c(=O)nc(N2CCC(C(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21 ZINC000073142416 JD Annotated Anodyne CCCOCCn1c(=O)nc(N2CCC[C@H](C(=O)O)C2)c2nnc(-c3ccc(OC)nc3)cc21 ZINC000073142418 JD Annotated Anodyne CCCOCCn1c(=O)nc(N2CCC[C@@H](C(=O)O)C2)c2nnc(-c3ccc(OC)nc3)cc21 ZINC000073142421 JD Annotated Anodyne COc1cc(N(C)C)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000073157897 JD Annotated Anodyne COc1ccc(-c2cc3c(nn2)c(NCC(=O)N(C)C)nc(=O)n3CCOCC(F)(F)F)cn1 ZINC000073159468 JD Annotated Anodyne O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2nc3ccccc3o2)CC1 ZINC000073166792 JD Annotated Anodyne O=C(CCNS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(Br)cn2)CC1 ZINC000073166794 JD Annotated Anodyne COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1 ZINC000073170217 JD Annotated Anodyne COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000073195898 JD Annotated Anodyne COc1ncc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000073195899 JD Annotated Anodyne CCCOCCn1c(=O)nc(NCCN2CCOCC2)c2nnc(-c3ccc(OC)nc3)cc21 ZINC000073196266 JD Annotated Anodyne CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3OC[C@@H]12 ZINC000073196722 JD Annotated Bother COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)[nH]c3=O)c(OC)c1C2=O ZINC000073197364 JD Annotated Clean COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(C)c3=O)c(OC)c1C2=O ZINC000073197365 JD Annotated Clean CC(C)(C)NC(=O)[C@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073197721 JD Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(OC)c(OC(=O)c2ccccc2)c(C(=O)OC)n1 ZINC000073198299 JD Annotated Anodyne CC(C)OC(=O)[C@@H](N)Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073198685 JD Annotated Anodyne O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O ZINC000073199158 JD Annotated Anodyne Nc1nc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12 ZINC000073199261 JD Annotated Anodyne Cc1c(NCc2nnc(Nc3ccc(S(N)(=O)=O)cc3)o2)c(=O)n(-c2ccccc2)n1C ZINC000073222927 JD Annotated Anodyne CS(=O)(=O)/N=C(\O)c1c(-c2c[nH]c(=O)[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1 ZINC000073223360 JD Annotated Mild O=C1NC(=O)[C@@H](CN/C(O)=N/S(=O)(=O)c2ccc(Br)cc2Br)S1 ZINC000073224406 JD Annotated Mild O=C1NC(=O)[C@H](CN/C(O)=N/S(=O)(=O)c2ccc(Br)cc2Br)S1 ZINC000073224407 JD Annotated Mild CCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073258258 JD Annotated Reactive CCCCCCCC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073258259 JD Annotated Reactive CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(CC(=O)c1cccc(OC)c1)c(=O)n2C ZINC000073259049 JD Annotated Mild CC(C)OC(=O)[C@@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073274061 JD Annotated Anodyne CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C ZINC000073274661 JD Annotated Mild CC(C)(C)NC(=O)[C@H](N)Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073276353 JD Annotated Anodyne CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C ZINC000073277563 JD Annotated Mild CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C ZINC000073292410 JD Annotated Mild CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1cn3ccccc3n1)c(=O)n2C ZINC000073292938 JD Annotated Mild COc1ccnc(N/C(O)=N/S(=O)(=O)c2cc(NC(=O)COC(C)=O)ccc2Cl)n1 ZINC000073293192 JD Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC[C@@H]2C[C@H]([C@H]1OC(C)=O)N(Cc1ccccc1)O2 ZINC000073337031 JD Annotated Anodyne NC(N)=N/N=C/c1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/N=C(N)N)n12 ZINC000073355123 JD Annotated Mild CCOC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)/N=C(\O)Nc2nccc(OC)n2)c1 ZINC000073386160 JD Annotated Mild O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2cccc(F)n2)CC1 ZINC000073388658 JD Annotated Anodyne CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)[C@@]2(O)C[C@H](O)[C@]3(CO3)[C@@H]12 ZINC000073400027 JD Annotated Anodyne CC(C)CC(=O)O[C@H](C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@]1(O)C[C@H](O)[C@]21CO1)C(C)C ZINC000073400030 JD Annotated Anodyne C=C1C(=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O ZINC000073417599 JD Annotated Mild Cn1c(COc2ccc(C[C@@H](C(N)=O)[S@](C)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 ZINC000079483282 JD Annotated Anodyne Cn1c(COc2ccc(C[C@H](C(N)=O)[S@](C)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 ZINC000079483285 JD Annotated Anodyne Cn1c(COc2ccc(C[C@@H](C(N)=O)[S@@](C)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 ZINC000079483290 JD Annotated Anodyne Cn1c(COc2ccc(C[C@H](C(N)=O)[S@@](C)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 ZINC000079483295 JD Annotated Anodyne CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(CC)C(C)=C(C(=O)OC)[C@H](c1ccccc1)N3C2=O ZINC000008018887 JD Annotated Anodyne CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(CC)C(C)=C(C(=O)OC)[C@H](c1ccccc1)N3C2=O ZINC000008018891 JD Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)CCC[C@H]13 ZINC000008018919 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1 ZINC000008035560 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1 ZINC000008035563 JD Annotated Anodyne CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C ZINC000008035570 JD Annotated Anodyne CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2 ZINC000008035751 JD Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)OC ZINC000008035766 JD Annotated Mild CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000008035839 JD Annotated Mild C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000008035843 JD Annotated Mild CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12 ZINC000008035861 JD Annotated Mild O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12)OCc1ccccc1 ZINC000008035879 JD Annotated Reactive COC1=C(Br)[C@@H](O)[C@@]2(CN=C(C(=O)NCCCN)C2)C(C)=C1Br ZINC000082047542 JD Annotated Anodyne N#C[C@H](NC(=O)[C@H](CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)c1cccs1 ZINC000082064886 JD Annotated Mild N#C[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)c1cccs1 ZINC000082064887 JD Annotated Mild N#C[C@@H](NC(=O)[C@H](CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)c1cccs1 ZINC000082064888 JD Annotated Mild N#C[C@@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)c1cccs1 ZINC000082064890 JD Annotated Mild NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082068922 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082068923 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000082068952 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000082068953 JD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)co1 ZINC000082068976 JD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)co1 ZINC000082068977 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)OCCN(CCN)CCO)C2)cs1 ZINC000082069408 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCN(CCN)CCO)C2)cs1 ZINC000082069409 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCOCCN4CCNCC4)C3)co2)cc1 ZINC000082069482 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCOCCN4CCNCC4)C3)co2)cc1 ZINC000082069483 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCN(CCN)CCO)cc3)co2)cc1 ZINC000082069725 JD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCN(CCN)CCO)cc2)co1 ZINC000082069737 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCCN(CCN)CCO)C(C)C)cs1 ZINC000082070052 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCCN(CCN)CCO)C(C)C)cs1 ZINC000082070053 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)OCCOCCN3CCNCC3)C(C)C)co2)cc1 ZINC000082070141 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCCOCCN3CCNCC3)C(C)C)co2)cc1 ZINC000082070142 JD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCCOCCN2CCNCC2)C(C)C)co1 ZINC000082070170 JD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCCOCCN2CCNCC2)C(C)C)co1 ZINC000082070171 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OCCN(CCN)CCO)cs1 ZINC000082070556 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OCCN(CCN)CCO)cs1 ZINC000082070557 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000082070759 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000082070760 JD Annotated Anodyne CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cs1 ZINC000082070944 JD Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cs1 ZINC000082070946 JD Annotated Mild CCc1nc(C(=O)N[C@H](CO)CCCN/C(N)=N\S(=O)(=O)c2ccc(C)cc2)cs1 ZINC000082070947 JD Annotated Mild CCc1nc(C(=O)N[C@@H](CO)CCCN/C(N)=N\S(=O)(=O)c2ccc(C)cc2)cs1 ZINC000082070948 JD Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082070959 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082070960 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082070961 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082070962 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082070986 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082070987 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082070988 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082070989 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082071009 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082071010 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082071011 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082071012 JD Annotated Anodyne CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000082071027 JD Annotated Anodyne CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000082071028 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N1CCCNCC1 ZINC000082071108 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N1CCCNCC1 ZINC000082071109 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN)cs1 ZINC000082071165 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN)cs1 ZINC000082071166 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCOCCN(C)C ZINC000082071177 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCOCCN(C)C ZINC000082071178 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCOCCN(C)C ZINC000082071207 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCOCCN(C)C ZINC000082071208 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCOCCN(C)C ZINC000082071231 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCOCCN(C)C ZINC000082071232 JD Annotated Anodyne CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000082071426 JD Annotated Anodyne CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000082071427 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)NCC(=O)OCCOCCN2CCNCC2)cs1 ZINC000082072221 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCN(CCN)CCO)cs1 ZINC000082072913 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCN(CCN)CCO)cs1 ZINC000082072917 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000082073080 JD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000082073084 JD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCOCCN2CCNCC2)co1 ZINC000082073141 JD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCOCCN2CCNCC2)co1 ZINC000082073143 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000082075350 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000082075352 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)OCCN(CCN)CCO)cs1 ZINC000082076462 JD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)OCCOCCN2CCNCC2)cs1 ZINC000082076498 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000082081143 JD Annotated Bother NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000082081144 JD Annotated Bother O=C(N[C@@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081180 JD Annotated Anodyne O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081181 JD Annotated Anodyne O=C(N[C@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081182 JD Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081183 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1 ZINC000082081261 JD Annotated Bother NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1 ZINC000082081262 JD Annotated Bother CN1CCN(CCCNC(=O)[C@@H]2CCCN(C(=O)c3coc(-c4ccc5c(c4)OCO5)n3)C2)CC1 ZINC000082081362 JD Annotated Anodyne CN1CCN(CCCNC(=O)[C@H]2CCCN(C(=O)c3coc(-c4ccc5c(c4)OCO5)n3)C2)CC1 ZINC000082081363 JD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 ZINC000082081422 JD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 ZINC000082081423 JD Annotated Anodyne NCCN(CCO)CCOC(=O)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 ZINC000082081674 JD Annotated Anodyne NCCN(CCO)CCOC(=O)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1 ZINC000082081709 JD Annotated Anodyne CC(C)[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO ZINC000082081907 JD Annotated Bother CC(C)[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO ZINC000082081911 JD Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCCN(CCN)CCO)C(C)C)cs2)c1 ZINC000082082049 JD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)OCCN(CCN)CCO)C(C)C)cs2)c1 ZINC000082082050 JD Annotated Anodyne CC(C)[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO ZINC000082082134 JD Annotated Bother CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO ZINC000082082135 JD Annotated Bother CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082082303 JD Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082082304 JD Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082305 JD Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082306 JD Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082382 JD Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082383 JD Annotated Anodyne C[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082083227 JD Annotated Bother C[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082083231 JD Annotated Bother C[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082083232 JD Annotated Bother C[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082083235 JD Annotated Bother C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1 ZINC000082083499 JD Annotated Bother C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1 ZINC000082083501 JD Annotated Bother Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](CO)NC(=O)c2coc(-c3cccs3)n2)cc1 ZINC000082084066 JD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](CO)NC(=O)c2coc(-c3cccs3)n2)cc1 ZINC000082084067 JD Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccco1 ZINC000082084093 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccco1 ZINC000082084094 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082084143 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082084145 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082084147 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082084148 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN ZINC000082084204 JD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN ZINC000082084205 JD Annotated Bother CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084218 JD Annotated Anodyne CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084219 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCN ZINC000082084230 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCN ZINC000082084231 JD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN)cs2)c1 ZINC000082084244 JD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN)cs2)c1 ZINC000082084245 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCCC1 ZINC000082084260 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCCC1 ZINC000082084261 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCCNCC1 ZINC000082084266 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCCNCC1 ZINC000082084267 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN ZINC000082084276 JD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN ZINC000082084277 JD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCNCC1 ZINC000082084281 JD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCNCC1 ZINC000082084282 JD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN ZINC000082084289 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN ZINC000082084290 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(C)C ZINC000082084319 JD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(C)C ZINC000082084320 JD Annotated Bother CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084335 JD Annotated Mild CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082084336 JD Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(C)C ZINC000082084337 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(C)C ZINC000082084338 JD Annotated Anodyne COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000082084383 JD Annotated Anodyne COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000082084384 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN(C)C ZINC000082084385 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN(C)C ZINC000082084386 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OC[C@@H]1CCCN1C ZINC000082084399 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OC[C@@H]1CCCN1C ZINC000082084400 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OC[C@H]1CCCN1C ZINC000082084401 JD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OC[C@H]1CCCN1C ZINC000082084402 JD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(C)C ZINC000082084411 JD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(C)C ZINC000082084412 JD Annotated Bother O=C(CNC(=O)c1coc(-c2ccc3ccccc3c2)n1)OCCOCCN1CCNCC1 ZINC000082084911 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085081 JD Annotated Bother NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085082 JD Annotated Bother NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082085126 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082085127 JD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000082085148 JD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000082085149 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085194 JD Annotated Bother NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085195 JD Annotated Bother NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082085216 JD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082085217 JD Annotated Anodyne CN1CCN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000082085298 JD Annotated Anodyne CN1CCN(CCCNC(=O)[C@H]2CCCN2C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000082085299 JD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085300 JD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085301 JD Annotated Anodyne CN1CCN(CCCNC(=O)CN(C)C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000082085699 JD Annotated Bother CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085700 JD Annotated Bother CN1CCN(CCCNC(=O)CN(C)C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)CC1 ZINC000082085743 JD Annotated Bother CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085744 JD Annotated Bother NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085994 JD Annotated Anodyne NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085995 JD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OCCOCCN3CCNCC3)cs2)c1 ZINC000082086694 JD Annotated Anodyne CCc1nc(C(=O)N[C@@H](CCCN/C(N)=N\S(=O)(=O)c2ccc(C)cc2)C(=O)OC)cs1 ZINC000082088068 JD Annotated Mild CCc1nc(C(=O)N[C@H](CCCN/C(N)=N\S(=O)(=O)c2ccc(C)cc2)C(=O)OC)cs1 ZINC000082088069 JD Annotated Mild COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NC[C@H](C)O)c2cc1OC ZINC000082118190 JD Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118191 JD Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3cnccn3)nc(NC[C@H](C)O)c2cc1OC ZINC000082118541 JD Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3cnccn3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118542 JD Annotated Anodyne CCNc1nc(NCCCNC(=O)COCCOCCOC)nc2cc(OC)c(OC)cc12 ZINC000082118652 JD Annotated Anodyne COCCOCCOCC(=O)NCCCNc1nc(NC[C@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082118699 JD Annotated Anodyne COCCOCCOCC(=O)NCCCNc1nc(NC[C@@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082118700 JD Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NC[C@H](C)O)c2cc1OC ZINC000082118821 JD Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118822 JD Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NCc3ccco3)c2cc1OC ZINC000082119520 JD Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NCCCOC(C)C)c2cc1OC ZINC000082119543 JD Annotated Anodyne CC[C@@H](COC)Nc1nc(NCC(C)(C)CNC(=O)C(N)=O)nc2cc(OC)c(OC)cc12 ZINC000082119550 JD Annotated Anodyne CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)C(N)=O)nc2cc(OC)c(OC)cc12 ZINC000082119551 JD Annotated Anodyne C=C1[C@]23C(=O)O[C@H](C)[C@@]24O[C@]2(C(=C)[C@@]5(C=CC(=O)OC5(C)C)CC[C@@]32C)[C@H](O)[C@]1(C)OC4=O ZINC000082123166 JD Annotated Mild CC(=O)N1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000082135275 JD Annotated Mild CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1 ZINC000082135647 JD Annotated Bother CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1 ZINC000082135648 JD Annotated Bother CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(F)cc2)CC1 ZINC000082140692 JD Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(F)cc2)CC1 ZINC000082140695 JD Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccco1 ZINC000082142465 JD Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1 ZINC000082142471 JD Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccco1 ZINC000082142473 JD Annotated Anodyne COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N(CCC#N)CCC#N)cc(OC)c1OC ZINC000082143916 JD Annotated Mild CCN(C)c1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 ZINC000082144433 JD Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc(C)c2)CC1 ZINC000082146270 JD Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc(C)c2)CC1 ZINC000082146272 JD Annotated Anodyne Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n(C)c1=O ZINC000082150379 JD Annotated Anodyne COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1 ZINC000082151334 JD Annotated Anodyne COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1 ZINC000082151337 JD Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(Cn3ccc(NC(C)=O)nc3=O)nn2)ON1C ZINC000082151809 JD Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2F)CC1 ZINC000082152300 JD Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)CC1 ZINC000082152303 JD Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)OC)c(OC(=O)c2ccccc2)c(=O)n1C ZINC000082154325 JD Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(Cn3ccc(NC(C)=O)nc3=O)nn2)ON1C ZINC000082154440 JD Annotated Anodyne CC1(C)CNCC[C@@H]1NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000082154931 JD Annotated Anodyne Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCNCC2(C)C)c(C)cc1Cl ZINC000082155787 JD Annotated Anodyne Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCOCC1)/N=C/c1cnn2ccc(C#N)cc12 ZINC000082155906 JD Annotated Mild Nc1cc(Cn2c(C(=O)NS(N)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1 ZINC000082158326 JD Annotated Anodyne CC(=O)N1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(C#N)cc3)n2)CC1 ZINC000082159536 JD Annotated Mild CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082165114 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082165119 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082165120 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082165123 JD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165717 JD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082165719 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165720 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082165722 JD Annotated Mild Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCN)C(=O)N2 ZINC000082165762 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCN)C(=O)N2 ZINC000082165763 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCN)C(=O)N2 ZINC000082165765 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCN)C(=O)N2 ZINC000082165767 JD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C ZINC000082165831 JD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C ZINC000082165833 JD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C ZINC000082165834 JD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C ZINC000082165836 JD Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082165894 JD Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082165896 JD Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082165898 JD Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082165900 JD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165941 JD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165943 JD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082165945 JD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082165946 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000082165956 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082165958 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000082165960 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082165962 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C)C(=O)N2 ZINC000082166077 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C)C(=O)N2 ZINC000082166080 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C)C(=O)N2 ZINC000082166082 JD Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C)C(=O)N2 ZINC000082166085 JD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O ZINC000082167594 JD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O ZINC000082167595 JD Annotated Anodyne CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O ZINC000082167599 JD Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O ZINC000082167600 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082167782 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082167783 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082167785 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082167788 JD Annotated Anodyne COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082182006 JD Annotated Anodyne COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082182007 JD Annotated Anodyne COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082182008 JD Annotated Anodyne COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082182009 JD Annotated Anodyne C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCN1CCOCC1)C(N)=O ZINC000082191107 JD Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCO)C(N)=O ZINC000082191222 JD Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3cc(O)cc(O)c3)cs2)CC1 ZINC000082194961 JD Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3cc(O)cc(O)c3)cs2)CC1 ZINC000082194964 JD Annotated Anodyne COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CCC(=O)OC)C3 ZINC000082196142 JD Annotated Anodyne COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)N1CCOCC1)C3 ZINC000082196199 JD Annotated Anodyne COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082196374 JD Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC)CC3 ZINC000082196384 JD Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC)CC3 ZINC000082196386 JD Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3 ZINC000082196389 JD Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3 ZINC000082196390 JD Annotated Anodyne COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082196410 JD Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC)CC3 ZINC000082196417 JD Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC)CC3 ZINC000082196418 JD Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(=O)OC)CC3 ZINC000082196427 JD Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(=O)OC)CC3 ZINC000082196428 JD Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccco1)CC3)N1CCOCC1 ZINC000082196445 JD Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)N(C)C)CC3 ZINC000082196485 JD Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)N(C)C)CC3 ZINC000082196486 JD Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO)C(=O)c1ccccc1 ZINC000082197561 JD Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO)C(=O)c1ccccc1 ZINC000082197562 JD Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 ZINC000082197563 JD Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 ZINC000082197564 JD Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 ZINC000082197663 JD Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 ZINC000082197664 JD Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 ZINC000082197665 JD Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 ZINC000082197666 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198964 JD Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198965 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198966 JD Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198967 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199282 JD Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199283 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199284 JD Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199285 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200049 JD Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200050 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200053 JD Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200055 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200127 JD Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200128 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200130 JD Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200133 JD Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3)N1CCOCC1 ZINC000082200954 JD Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1 ZINC000082201065 JD Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1 ZINC000082201067 JD Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC(=O)OC)CC3 ZINC000082201072 JD Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC(=O)OC)CC3 ZINC000082201074 JD Annotated Anodyne CC(=O)OC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201097 JD Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCOCC1)CC3 ZINC000082201217 JD Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCCC1)CC3)N1CCOCC1 ZINC000082201259 JD Annotated Anodyne CC(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201267 JD Annotated Anodyne CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201280 JD Annotated Anodyne CC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201431 JD Annotated Anodyne CC(C)=CC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201436 JD Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC(C)=O)CC3 ZINC000082201566 JD Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC(C)=O)CC3 ZINC000082201567 JD Annotated Anodyne CCOC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201590 JD Annotated Anodyne COC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201593 JD Annotated Anodyne C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201611 JD Annotated Mild O=C1CCCN1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082204904 JD Annotated Anodyne O=C1CCCN1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082204907 JD Annotated Anodyne O=c1c(NCc2ccccc2)c2n(c(=O)n1CCN1CCOCC1)C[C@H](Cc1ccccc1)N2 ZINC000082204936 JD Annotated Anodyne COc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 ZINC000082204937 JD Annotated Anodyne O=c1c(NCc2ccoc2)c2n(c(=O)n1CCN1CCOCC1)C[C@H](Cc1ccccc1)N2 ZINC000082204941 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205060 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205208 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205212 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2)c1ccccc1 ZINC000082205358 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2)c1ccco1 ZINC000082205360 JD Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205364 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 ZINC000082205372 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205560 JD Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207947 JD Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207949 JD Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207952 JD Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207955 JD Annotated Anodyne O=C1CCCN1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082208526 JD Annotated Anodyne O=C1CCCN1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082208527 JD Annotated Anodyne O=C1CCCN1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082208536 JD Annotated Anodyne O=C1CCCN1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082208539 JD Annotated Anodyne COc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@H](c2ccccc2)CN3)cc1 ZINC000082208624 JD Annotated Anodyne COc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@@H](c2ccccc2)CN3)cc1 ZINC000082208627 JD Annotated Anodyne O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1CCN1CCOCC1)[C@H](c1ccccc1)CN2 ZINC000082208628 JD Annotated Anodyne O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2 ZINC000082208633 JD Annotated Anodyne O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1CCN1CCOCC1)[C@H](c1ccccc1)CN2 ZINC000082208642 JD Annotated Anodyne O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2 ZINC000082208645 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082208984 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082208987 JD Annotated Anodyne O=C(O)c1cccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@H](c2ccccc2)CN3)c1 ZINC000082209230 JD Annotated Anodyne O=C(O)c1cccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@@H](c2ccccc2)CN3)c1 ZINC000082209234 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082209728 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082209730 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082209748 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082209751 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2)c1ccccc1 ZINC000082210011 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2)c1ccccc1 ZINC000082210012 JD Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210024 JD Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210026 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2)c1ccncc1 ZINC000082210042 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2)c1ccncc1 ZINC000082210045 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2)c1ccco1 ZINC000082210115 JD Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1 ZINC000082210116 JD Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210126 JD Annotated Anodyne O=C(CCc1cccnc1)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210129 JD Annotated Anodyne COC(=O)Cn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 ZINC000082211235 JD Annotated Anodyne C[C@@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(CCN3CCOCC3)c(=O)n21 ZINC000082211715 JD Annotated Anodyne C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(CCN3CCOCC3)c(=O)n21 ZINC000082211717 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000082213810 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000082213811 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000082213812 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000082213813 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213972 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213973 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213974 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213975 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082213976 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082213977 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082213978 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082213979 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000082214317 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000082214318 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000082214319 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 ZINC000082214320 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000082214351 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000082214352 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cnccn3)C2)c1 ZINC000082214353 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cnccn3)C2)c1 ZINC000082214457 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cnccn3)C2)c1 ZINC000082214458 JD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cnccn3)C2)c1 ZINC000082214459 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cnccn3)C2)c1 ZINC000082214460 JD Annotated Anodyne CCN(C)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082216707 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082218579 JD Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082218582 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082218585 JD Annotated Anodyne C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082218587 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220360 JD Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220362 JD Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220364 JD Annotated Anodyne C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220365 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220901 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220902 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220903 JD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220906 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC ZINC000082220937 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC ZINC000082220938 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@@H](C)O)OCC ZINC000082220939 JD Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@@H](C)O)OCC ZINC000082220942 JD Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCOCC1)CC3 ZINC000082222901 JD Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCC1)CC3)N1CCOCC1 ZINC000082222922 JD Annotated Anodyne CC(=O)NCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082224608 JD Annotated Mild CC(=O)C(=O)N[C@H]1/C=C(C)\C=C\[C@@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C ZINC000082230501 JD Annotated Anodyne CC(=O)C(=O)N[C@H]1/C=C(C)\C=C\[C@@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@H]2C ZINC000082230502 JD Annotated Anodyne CC(=O)N[C@@H]1CCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 ZINC000082231777 JD Annotated Anodyne CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 ZINC000082231778 JD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235152 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235153 JD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235154 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235155 JD Annotated Mild NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235172 JD Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235173 JD Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235174 JD Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235175 JD Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235176 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235177 JD Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235178 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235179 JD Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235245 JD Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235246 JD Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235247 JD Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235248 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235263 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235264 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235265 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235266 JD Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235275 JD Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235276 JD Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235277 JD Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235278 JD Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235279 JD Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235280 JD Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235281 JD Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235282 JD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235283 JD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235284 JD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235285 JD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082235286 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235367 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235368 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000082235369 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000082235370 JD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235581 JD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235582 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235583 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235584 JD Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235585 JD Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235586 JD Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235587 JD Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235588 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235641 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235642 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235643 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235644 JD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235645 JD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235646 JD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235647 JD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235648 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082235653 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082235654 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082235655 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082235656 JD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235657 JD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235658 JD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235659 JD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000082235660 JD Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235686 JD Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235687 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000082235688 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000082235689 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000082235690 JD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000082235691 JD Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235729 JD Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235730 JD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235733 JD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235734 JD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235737 JD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235738 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235747 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235748 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235749 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235750 JD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235775 JD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235776 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235777 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235778 JD Annotated Mild Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000082235799 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000082235800 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000082235801 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000082235802 JD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C ZINC000082235831 JD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C ZINC000082235832 JD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C ZINC000082235833 JD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C ZINC000082235834 JD Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235870 JD Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235871 JD Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235872 JD Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235873 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235898 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235899 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235900 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235901 JD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235906 JD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235907 JD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235908 JD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235909 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235914 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235915 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235916 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235917 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082235962 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082235963 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082235964 JD Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082235965 JD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082236216 JD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000082236217 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082236218 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000082236219 JD Annotated Mild CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000082236513 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000082236514 JD Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000082236515 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000082236516 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000082236573 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000082236574 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000082236575 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000082236576 JD Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C ZINC000082236626 JD Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C ZINC000082236627 JD Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C ZINC000082236628 JD Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C ZINC000082236629 JD Annotated Anodyne CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082236697 JD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082236698 JD Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082236699 JD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082236700 JD Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236806 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236807 JD Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236808 JD Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236809 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236862 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236863 JD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236864 JD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236865 JD Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000082236924 JD Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000082236925 JD Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000082236926 JD Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000082236927 JD Annotated Anodyne CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000082236998 JD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000082236999 JD Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000082237000 JD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000082237001 JD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237112 JD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082237113 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237114 JD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082237115 JD Annotated Mild Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCN)C(=O)N2 ZINC000082237136 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCN)C(=O)N2 ZINC000082237137 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCN)C(=O)N2 ZINC000082237138 JD Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCN)C(=O)N2 ZINC000082237139 JD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082237202 JD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082237203 JD Annotated Anodyne C[C@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc([C@H]3C[C@@H]([N+](C)(C)[O-])[C@H](O)[C@@H](C)O3)c1C2=O ZINC000083921509 JD Annotated Mild in-vitro C[C@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc([C@@H]3C[C@@H]([N+](C)(C)[O-])[C@H](O)[C@@H](C)O3)c1C2=O ZINC000083921514 JD Annotated Mild in-vitro C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc([C@H]3C[C@@H]([N+](C)(C)[O-])[C@H](O)[C@@H](C)O3)c1C2=O ZINC000083921517 JD Annotated Mild in-vitro C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc([C@@H]3C[C@@H]([N+](C)(C)[O-])[C@H](O)[C@@H](C)O3)c1C2=O ZINC000083921519 JD Annotated Mild in-vitro C[C@H]1O[C@@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O ZINC000083921662 JD Annotated Mild in-vitro C[C@H]1O[C@@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(ccc([C@@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O ZINC000083921666 JD Annotated Mild in-vitro CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000083923179 JD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000083923182 JD Annotated Clean in-vitro CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000083923183 JD Annotated Clean in-vitro CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000083923185 JD Annotated Clean in-vitro CCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)C(C)C ZINC000083923534 JD Annotated Anodyne in-vitro CCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)C(C)C ZINC000083923536 JD Annotated Anodyne in-vitro CCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000083923538 JD Annotated Anodyne in-vitro CCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000083923539 JD Annotated Anodyne in-vitro Cc1cc(O)c2c(c1)[C@H]1OC(=O)CN1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000083923745 JD Annotated Mild in-vitro C[C@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@@H](O)[C@@H]1O ZINC000083923871 JD Annotated Clean in-vitro C[C@H]1O[C@@H](O[C@@H]2C[C@](O)(CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)CC[C@H]1O ZINC000083924428 JD Annotated Clean in-vitro C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)(CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)CC[C@H]1O ZINC000083924433 JD Annotated Clean in-vitro C[C@H]1O[C@@H](O[C@@H]2C[C@](O)(CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)CC[C@@H]1O ZINC000083924436 JD Annotated Clean in-vitro C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)(CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)CC[C@@H]1O ZINC000083924439 JD Annotated Clean in-vitro COc1ccc([C@H]2Cc3cc(CCC[O+]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)c3O2)cc1OC ZINC000084154140 JD Annotated Reactive in-vitro biogenic C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@@]1(C)O[C@H]21 ZINC000084154669 JD Annotated Mild in-vitro biogenic CC(C)(Oc1ccc([C@@H]2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000084386247 JD Annotated Anodyne CC(C)(Oc1ccc([C@H]2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000084386252 JD Annotated Anodyne O=C(CN1CCS(=O)(=O)CC1)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 ZINC000084405612 JD Annotated Reactive CNC(=O)OCCN(CCOC(=O)NC)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000084462363 JD Annotated Clean COc1ccc([C@H]2N(C(C)=O)N=C3N2N=C(Cc2ccccc2)C(=O)N3N(C(C)=O)C(C)=O)cc1 ZINC000084597008 JD Annotated Anodyne COc1ccc([C@@H]2N(C(C)=O)N=C3N2N=C(Cc2ccccc2)C(=O)N3N(C(C)=O)C(C)=O)cc1 ZINC000084597009 JD Annotated Anodyne CN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3csc(CN4CCN(C)CC4)c3)ccc12 ZINC000084603664 JD Annotated Anodyne CCOC(=O)c1cn(C2CC2)c2nc(NCc3cn(Cc4cnc(N)nc4N)nn3)c(F)cc2c1=O ZINC000084615797 JD Annotated Anodyne CNCC[C@H](Oc1cccc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1 ZINC000084635434 JD Annotated Anodyne N=C/C(=C(/OC1CCCC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(N)(=O)=O)CC1 ZINC000084654155 JD Annotated Anodyne C/C(=C\CO)CC[C@H]1[C@@](C)(O)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@@]21C ZINC000084670418 JD Annotated Anodyne COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS ZINC000084687182 JD Annotated Mild CSCC[C@@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O ZINC000084687183 JD Annotated Mild C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 ZINC000084703535 JD Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3c2OCO3)C1)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2C1 ZINC000084708876 JD Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3c2OCO3)C1)N1C[C@H]2CN(c3ccncc3)C[C@@H]2C1 ZINC000084708878 JD Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3c2OCO3)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 ZINC000084708881 JD Annotated Anodyne CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1 ZINC000084709684 JD Annotated Anodyne Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)CN2CCOCC2)CC1 ZINC000084712034 JD Annotated Bother CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)[n+]([O-])c1 ZINC000084725848 JD Annotated Anodyne COC(=O)c1ncn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1 ZINC000084728841 JD Annotated Anodyne O=C(OC[C@@]1(O)C(=O)[C@H]2C=C[C@@H]1[C@H]1[C@@H]2C=CC(=O)[C@]1(O)COC(=O)c1ccccc1)c1ccccc1 ZINC000084728894 JD Annotated Mild COc1ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1 ZINC000084730210 JD Annotated Anodyne COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1 ZINC000084731872 JD Annotated Anodyne Cc1cn(CC(=O)N2[C@H](C(=O)NCCc3ccccc3)CS[C@@H]2c2ccccc2)c(=O)[nH]c1=O ZINC000084733080 JD Annotated Anodyne Cc1cn(CC(=O)N2[C@H](c3ccccc3)SC[C@H]2C(=O)NCCc2ccccc2)c(=O)[nH]c1=O ZINC000084733084 JD Annotated Anodyne O=S(=O)(/C=C/S(=O)(=O)c1ccccc1)Cc1nnc(CS(=O)(=O)Nc2ccccc2)o1 ZINC000084735199 JD Annotated Anodyne CCN(CC)CCN1CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 ZINC000084740169 JD Annotated Anodyne COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1 ZINC000084740172 JD Annotated Anodyne COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS ZINC000084740373 JD Annotated Mild CC[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084740940 JD Annotated Clean CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCCOCCO)cc1C2=O ZINC000084758724 JD Annotated Clean COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(S(C)(=O)=O)[C@@H](O)C2=O ZINC000084758734 JD Annotated Anodyne COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(S(C)(=O)=O)[C@H](O)C2=O ZINC000084758737 JD Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2C1 ZINC000084846287 JD Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1C[C@H]2CN(c3ccncc3)C[C@@H]2C1 ZINC000084846291 JD Annotated Anodyne O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 ZINC000084846293 JD Annotated Anodyne CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 ZINC000008582465 JD Annotated Anodyne CC(C)CO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000008585601 JD Annotated Mild CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1 ZINC000008586261 JD Annotated Anodyne CCN(C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1cccc(C)c1 ZINC000008589683 JD Annotated Anodyne COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008589713 JD Annotated Anodyne NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1 ZINC000008590994 JD Annotated Anodyne COc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000008598135 JD Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1ccc(OC)c(OC)c1 ZINC000008600216 JD Annotated Anodyne CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 ZINC000008606191 JD Annotated Anodyne CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000008606204 JD Annotated Mild COCCn1nnnc1CN(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2nc1O ZINC000008670111 JD Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(Cc3ccccc3)C(=O)N2C1=O ZINC000008679882 JD Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O ZINC000008679974 JD Annotated Anodyne CCOC(=O)C(=O)c1cn([C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2ccccc12 ZINC000008683201 JD Annotated Anodyne CCOC(=O)C(=O)c1cn([C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2ccccc12 ZINC000008683202 JD Annotated Anodyne COCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC ZINC000008685341 JD Annotated Mild CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000008686120 JD Annotated Anodyne CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000008686122 JD Annotated Anodyne COc1ccc(C(=O)N2C[C@]3(CC(c4ccc(Cl)cc4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1 ZINC000008691383 JD Annotated Anodyne COc1ccc(C(=O)N2C[C@@]3(CC(c4ccc(Cl)cc4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1 ZINC000008691384 JD Annotated Anodyne NC(=O)CNC(=O)[C@@H]1C[C@@]2(CC(c3ccccc3)=NO2)CN1C(=O)c1ccc(Br)cc1 ZINC000008691385 JD Annotated Anodyne NC(=O)CNC(=O)[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)c1ccc(Br)cc1 ZINC000008691386 JD Annotated Anodyne C[C@@H]1CCC[C@H](NC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C ZINC000008692682 JD Annotated Anodyne C[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000008812482 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000008829491 JD Annotated Anodyne CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000008829492 JD Annotated Anodyne in-vitro biogenic CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000008829646 JD Annotated Anodyne CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000008829647 JD Annotated Anodyne CCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000008883525 JD Annotated Anodyne CCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@H]1CCS(=O)(=O)C1 ZINC000008883530 JD Annotated Anodyne CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1 ZINC000008883962 JD Annotated Mild O=C(C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1)N1CCN(c2ncccn2)CC1 ZINC000008913700 JD Annotated Anodyne C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CN[C@]2(C)CCN[C@H](N)C2)CC(=O)O)CC[C@H]1O ZINC000085487940 JD Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O ZINC000085488096 JD Annotated Anodyne in-vitro biogenic CCNC[C@@](O)(CCCCCCC[C@H](CC=O)C[C@H]1N[C@@H](C)[C@H](O)C[C@@H]1[N+]1=CC=N[CH+]1)CC(=O)O ZINC000085488107 JD Annotated Mild in-vitro biogenic CCNC[C@@](O)(CCCCCC[C@H](O)CC[C@H]1N[C@@H](C)[C@H](O)C[C@@H]1[N+]1=CC=N[CH+]1)CC(=O)O ZINC000085488110 JD Annotated Mild in-vitro biogenic CCNC[C@@](O)(CC[C@H](CO)CCCCCC[C@H]1N[C@@H](C)[C@H](O)C[C@@H]1[N+]1=CC=N[CH+]1)CC(=O)O ZINC000085488123 JD Annotated Mild in-vitro biogenic CCNC[C@@](O)(CCCCCC[C@H](CC[C@H]1N[C@@H](C)[C@H](O)C[C@@H]1[N+]1=CC=N[CH+]1)CNC)CC(=O)O ZINC000085488157 JD Annotated Mild in-vitro biogenic C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@@]1(C)O[C@H]21 ZINC000085504884 JD Annotated Mild in-vitro biogenic CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@H]2C[C@H](O)[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@@H]2C(=O)C[C@@H]13 ZINC000085508647 JD Annotated Anodyne in-vitro biogenic CC[C@](Cc1cc(CCO)c(O)c(O)c1CO)(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O ZINC000085510815 JD Annotated Clean in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CCC=CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511606 JD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@@H](O)CC[C@H](C)[C@]4(O)[C@H](O)[C@H]3O)c2c1O ZINC000085511619 JD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CCC=CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511693 JD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)c2c1O ZINC000085511733 JD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085511736 JD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085511748 JD Annotated Anodyne in-vitro biogenic CO[C@@H]1[C@@H](CO)O[C@@H](OC[C@]2(C)CCC[C@@]3(C)[C@H]4CC[C@@H]5C[C@@]4(CC[C@@H]32)C[C@]5(O)CO)[C@H](O)[C@H]1O ZINC000085530857 JD Annotated Anodyne in-vitro biogenic COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@@]4(O)[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000085531530 JD Annotated Mild in-vitro biogenic C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@]3(O)C[C@H](O)[C@@H]1[C@@]2(C)O ZINC000085531559 JD Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O ZINC000085540198 JD Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)C[C@@H](O)[C@]2(C)[C@@H]1C[C@]1(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085540205 JD Annotated Mild in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000085540212 JD Annotated Mild in-vitro biogenic CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32 ZINC000085541629 JD Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)[C@@H]3O[C@H]3[C@@H](O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000085549868 JD Annotated Mild C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)cc(O)c1C2=O ZINC000085551486 JD Annotated Mild CO[C@@H]1O[C@@]2(O)[C@H](O)CO[C@H]3O[C@H]4[C@@H](C1=C[C@H](O)[C@@H]1C5=C(C(C)C)CC[C@]5(C)CC[C@@]41C)[C@]32O ZINC000085554364 JD Annotated Anodyne C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C ZINC000085558186 JD Annotated Mild in-vitro Cc1cc(O)c2c(c1)C(=O)c1c(c3c(c4ccccc14)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000085568763 JD Annotated Clean in-vitro biogenic CC(C)CCc1ccc2nc(CO)c(OC(=O)[C@@H]3O[C@@](O)(C4(O)CCCC4)[C@H](O)[C@H]3O)[c-]2c1 ZINC000085569252 JD Annotated Anodyne in-vitro biogenic CC(C)CCc1ccc2nc(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3OCc3ccccc3)[c-]2c1 ZINC000085569264 JD Annotated Anodyne in-vitro biogenic CC(C)[C@H](Cc1ccc2ncc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)[c-]2c1)c1cccc(CO)c1 ZINC000085569271 JD Annotated Anodyne in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@]2(O)CCC2(O)CCCC2)cc1 ZINC000085592244 JD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@]2(O)CCC2(O)CCCCC2)cc1 ZINC000085592245 JD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2OCC[C@H](CC)CO)cc1 ZINC000085592249 JD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2O[C@@H](CCO)CCCC)cc1 ZINC000085592251 JD Annotated Mild in-vitro biogenic CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@H](O)CCCN)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085592545 JD Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H](C3(O)CCCCC3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592555 JD Annotated Anodyne in-vitro biogenic C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O ZINC000085592678 JD Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](C/C(C)=C/C[C@@]12O[C@]1(C(=O)OC)C(=O)c1ccccc1C2=O)c1ccnc(N)c1 ZINC000085592705 JD Annotated Clean in-vitro biogenic O=C1c2ccccc2C(=O)c2c1ccc(O[C@H]1O[C@@H](C3(O)CCCCC3)[C@H](O)[C@@H](O)[C@@H]1O)c2O ZINC000085593198 JD Annotated Clean in-vitro biogenic C[C@@]1(CCc2ccc(N)c(CCOCO)c2)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593547 JD Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594131 JD Annotated Mild in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594134 JD Annotated Mild in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)C[C@H](CO)N=C(N)N)cc(=O)c3c2OC2CCCC2)O1 ZINC000085594418 JD Annotated Mild in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)CCN=C(N)N)c(CC=O)c(=O)c3c2OC2CCCC2)O1 ZINC000085594431 JD Annotated Mild in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)CCN=C(N)N)c(CCO)c(=O)c3c2OC2CCCC2)O1 ZINC000085594435 JD Annotated Mild in-vitro biogenic C=C1/C=C\[C@H](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@@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000085594473 JD Annotated Reactive CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000085594984 JD Annotated Anodyne in-vitro biogenic CCCCC/C(=C\c1ccc(O)c(OC)c1)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2CNC[C@@]1(O)O2 ZINC000085595396 JD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595407 JD Annotated Anodyne in-vitro biogenic COc1cc(CC[C@@H](C[C@@H](O)[C@H](CO)Cc2cc(OC)c(O)c(OCO)c2)OCO)ccc1O ZINC000085595683 JD Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](CCO)[C@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O ZINC000085595745 JD Annotated Anodyne in-vitro biogenic COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@H](O)Cc2ccc(O)c(OCCO)c2)ccc1O ZINC000085595833 JD Annotated Anodyne in-vitro biogenic O=C1CCc2ccc(O)c(OCO)c2C#CCc2cc(c3c(c2O)O[C@H](O)CC3)CC[C@@H](O)C1 ZINC000085626614 JD Annotated Mild in-vitro biogenic CNCOc1c2cc(cc1OCO)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2 ZINC000085626619 JD Annotated Mild in-vitro biogenic CNCc1cc(CCC(=O)CC(=O)CCC[C@H](CC[n+]2cc[nH]c2)NC(=N)NC)cc(OC)c1O ZINC000085627031 JD Annotated Clean in-vitro biogenic CNC(=N)N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CC[n+]1cc[nH]c1 ZINC000085627042 JD Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@]1([C@H](C)O)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628229 JD Annotated Mild in-vitro biogenic CNC(=N)NC[C@H]1C[C@@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)C[C@@H](O)[C@@H]1C ZINC000085628295 JD Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@H](CCNC[C@H](C)O)CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O ZINC000085628389 JD Annotated Anodyne in-vitro biogenic C=C1CC[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@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000085645142 JD Annotated Mild in-vitro biogenic CC1(C)C(=O)[C@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000085662180 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000085662182 JD Annotated Anodyne in-man CC1(C)C(=O)[C@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000085662184 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000085662186 JD Annotated Anodyne in-man CC1(C)C(=O)[C@]2(O)C[C@]34O[C@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000085662188 JD Annotated Anodyne in-man CC1(C)C(=O)[C@@]2(O)C[C@]34O[C@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 ZINC000085662190 JD Annotated Anodyne in-man C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12 ZINC000085689686 JD Annotated Mild CCC(=O)O[C@H]1C[C@@](C)(O)[C@]2(OC(C)=O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 ZINC000085722635 JD Annotated Anodyne CCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000085724656 JD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](C)N[C@H]32)n2c1nc1ccccc1c2=O ZINC000085762451 JD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/CO)CO)[C@@H]12 ZINC000085856688 JD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/CO)CO)[C@@H]12 ZINC000085856692 JD Annotated Mild COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000085877409 JD Annotated Anodyne in-man endogenous COC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000085877414 JD Annotated Anodyne in-man COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000085877423 JD Annotated Anodyne in-man COC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000085877431 JD Annotated Anodyne in-man CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000085877442 JD Annotated Anodyne in-man CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000085877445 JD Annotated Anodyne in-man C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 ZINC000085928216 JD Annotated Mild C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(COC(=O)c3ccc(O)cc3)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 ZINC000085960256 JD 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](O)[C@@H](O)[C@H]1O ZINC000085993363 JD Annotated Mild in-man 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 ZINC000085993369 JD Annotated Mild in-man 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 ZINC000085993370 JD Annotated Mild in-man 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 ZINC000085993372 JD Annotated Mild in-man C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)OC(C)=O)[C@H]12 ZINC000085995833 JD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2cc(c(OC)cc2OC)/C=C/NC(=O)[C@@H](CC(C)C)NC1=O ZINC000086034434 JD Annotated Anodyne C=C1[C@]23C(=O)O[C@@H](C)[C@@]24O[C@]2(C(=C)[C@@]5(C=CC(=O)OC5(C)C)CC[C@@]32C)[C@@H](O)[C@]1(C)OC4=O ZINC000087528903 JD Annotated Mild in-vitro CC(C)=CC(=O)O[C@H]1[C@H](O)O[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@H]1O ZINC000087529288 JD Annotated Anodyne in-vitro CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)O[C@@H](O)[C@@H]1O ZINC000087529292 JD Annotated Anodyne in-vitro O=C(Nc1cc2[nH]c(C(=O)N3C[C@H](O)[C@H](O)C3)c3cn[nH]c(=O)c(c1)c23)[C@H]1C[C@H]1c1ccccc1 ZINC000087613253 JD Annotated Anodyne O=C(Nc1cc2[nH]c(C(=O)N3C[C@H](O)[C@H](O)C3)c3cn[nH]c(=O)c(c1)c23)[C@@H]1C[C@H]1c1ccccc1 ZINC000087613254 JD Annotated Anodyne CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCO1 ZINC000088282703 JD Annotated Anodyne COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOC[C@H](N)CO)=N2)n1 ZINC000088285792 JD Annotated Anodyne CN(Cc1ccco1)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266080 JD Annotated Anodyne CCN(C(=O)CO/N=C/c1ccc(OC)cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009506937 JD Annotated Mild COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NC(C)C ZINC000009561956 JD Annotated Mild COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1 ZINC000009661867 JD Annotated Mild COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(C)s1 ZINC000009715665 JD Annotated Anodyne C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O ZINC000009730327 JD Annotated Anodyne C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O ZINC000009730329 JD Annotated Anodyne COc1ccc(-n2nc(C(=O)NCC(=O)NCCN(C)C)c3ccccc3c2=O)cc1Cl ZINC000009776194 JD Annotated Anodyne O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ncccn2)CC1 ZINC000009838144 JD Annotated Anodyne O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ncccn2)CC1 ZINC000009838147 JD Annotated Anodyne Cc1sc2ncn(CC(=O)N3CCN(C)CC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 ZINC000009935519 JD Annotated Anodyne Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 ZINC000009935671 JD Annotated Anodyne CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c1 ZINC000009961605 JD Annotated Anodyne O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)NCCN1C(=O)CSC1=O ZINC000009986255 JD Annotated Anodyne C[C@H]1C(=O)O[C@@H]([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@H]32)[C@@H]1C ZINC000095099409 JD Annotated Anodyne in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095099455 JD Annotated Mild in-vitro biogenic C/C(=C/c1c(O)ccc2c1oc(=O)c1c3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)cc3oc21)CO ZINC000095485986 JD Annotated Bother in-vitro biogenic COCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C3(O)CC3)[C@@H](O)[C@H]2O)n1 ZINC000095552422 JD Annotated Anodyne CC[C@@](O)(Cn1nncc1CCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 ZINC000095552497 JD Annotated Anodyne COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1 ZINC000095552579 JD Annotated Anodyne COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1 ZINC000095552797 JD Annotated Anodyne COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1 ZINC000095553147 JD Annotated Anodyne CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2 ZINC000095553276 JD Annotated Mild N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1 ZINC000095553597 JD Annotated Mild COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1 ZINC000095553953 JD Annotated Anodyne N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1 ZINC000095554017 JD Annotated Mild CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2 ZINC000095554035 JD Annotated Mild CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2 ZINC000095554644 JD Annotated Mild COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1 ZINC000095554711 JD Annotated Anodyne COC(=O)c1cc(/C=C\[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)on1 ZINC000095554966 JD Annotated Anodyne O=C(NCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1)C12CC3CC(CC(C3)C1)C2 ZINC000095555390 JD Annotated Anodyne CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2 ZINC000095556425 JD Annotated Mild N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 ZINC000095556485 JD Annotated Mild COCCNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1 ZINC000095556758 JD Annotated Anodyne CN(CC(=O)O)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O ZINC000095557853 JD Annotated Clean Cc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O ZINC000095557942 JD Annotated Clean NCCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1 ZINC000095558552 JD Annotated Clean O=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCNCC3)c2CN1Cc1ccc(F)c(Cl)c1 ZINC000095559066 JD Annotated Clean C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(-n4cnnn4)c3)cc21 ZINC000095559262 JD Annotated Mild C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(-n4cnnn4)c3)cc21 ZINC000095559263 JD Annotated Mild CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)ccc1O ZINC000095560010 JD Annotated Mild CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2[N+](=O)[O-])ccc1O ZINC000095560447 JD Annotated Mild O=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1 ZINC000095561028 JD Annotated Clean COC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1 ZINC000095561080 JD Annotated Anodyne CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C(=O)O)ccc1O ZINC000095561601 JD Annotated Mild CN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1 ZINC000095563260 JD Annotated Clean COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N/Cc3ccccc3)N21 ZINC000095565791 JD Annotated Mild CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)Cc1cccnc1 ZINC000095566709 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095566987 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095567105 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095567207 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C(=O)Cc1cccnc1 ZINC000095567585 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095567824 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095568000 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095568229 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095568230 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000095568339 JD Annotated Anodyne CS(=O)(=O)N1[C@H](C(=O)NCc2ccncc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 ZINC000095568593 JD Annotated Anodyne CN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000095569162 JD Annotated Anodyne CN1CCN([C@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000095569163 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(F)c1 ZINC000095569292 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(F)c1 ZINC000095569499 JD Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095569871 JD Annotated Mild O=C1NC[C@@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095570288 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(F)c1 ZINC000095571315 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095571332 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095571374 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)c1 ZINC000095571394 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(F)c1 ZINC000095571477 JD Annotated Anodyne O=C1NC(=O)C(=Cc2ccc(C(=O)N3CCC(Nc4cc([N+](=O)[O-])ccn4)CC3)cc2)C(=O)N1 ZINC000095572265 JD Annotated Clean O=C1NC(=O)C(=Cc2ccc(C(=O)N3CCC(Nc4ccc([N+](=O)[O-])cn4)CC3)cc2)C(=O)N1 ZINC000095573423 JD Annotated Clean COc1cccc2c1C(=O)c1ccc3cc(C)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3c1[C@@H]2O ZINC000095576671 JD Annotated Anodyne COc1cccc2c1C(=O)c1ccc3cc(C)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3c1[C@H]2O ZINC000095576672 JD Annotated Anodyne NC(=O)CN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1 ZINC000095578360 JD Annotated Anodyne O=C1NC(=O)C(=Cc2ccc(C(=O)NC3CCN(c4cc([N+](=O)[O-])ccn4)CC3)cc2)C(=O)N1 ZINC000095579305 JD Annotated Clean COc1cccc2c1C(=O)c1ccc3cc(C)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3c1C2=O ZINC000095580528 JD Annotated Clean O=C1O[C@@H](COP(=O)(O)O)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 ZINC000095581861 JD Annotated Anodyne O=C1O[C@H](COP(=O)(O)O)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 ZINC000095581862 JD Annotated Anodyne NC(=O)c1[nH]c2c(N)cc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2)C1 ZINC000095582087 JD Annotated Anodyne NC(=O)c1[nH]c2c(N)cc(Cl)cc2c1S(=O)(=O)N1CCO[C@@H](COc2ccccc2)C1 ZINC000095582088 JD Annotated Anodyne CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 ZINC000095583340 JD Annotated Anodyne CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 ZINC000095584147 JD Annotated Anodyne CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12 ZINC000095587419 JD Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc(N2CCNCC2)c(F)c1 ZINC000095587519 JD Annotated Anodyne COc1ccc2c(c1)c(C(=O)C(=O)N1CCOCC1)cn2OS(=O)(=O)c1ccc(C)cc1 ZINC000095588899 JD Annotated Mild COc1c(O)c(-c2c(O)c(OC)c(OC)c3c2O[C@@](C)(O)C3=O)c2c(c1OC)C(=O)[C@](C)(O)O2 ZINC000095591385 JD Annotated Anodyne COc1c(O)c(-c2c(O)c(OC)c(OC)c3c2O[C@@](C)(O)C3=O)c2c(c1OC)C(=O)[C@@](C)(O)O2 ZINC000095591386 JD Annotated Anodyne COc1c(O)c(-c2c(O)c(OC)c(OC)c3c2O[C@](C)(O)C3=O)c2c(c1OC)C(=O)[C@@](C)(O)O2 ZINC000095591387 JD Annotated Anodyne COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000095591494 JD Annotated Anodyne CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN(CCO)CCO)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000095591950 JD Annotated Mild COC(=O)[C@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2c(cc(OC)c(O)c2OC)[C@H](O)[C@@H]1C(=O)OC ZINC000095593230 JD Annotated Anodyne COC(=O)[C@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2c(cc(OC)c(O)c2OC)[C@@H](O)[C@@H]1C(=O)OC ZINC000095593231 JD Annotated Anodyne COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H](c2cc(OC)c(O)c(OC)c2)c2c(cc(OC)c(O)c2OC)[C@@H]1O ZINC000095593232 JD Annotated Anodyne COC(=O)[C@@H]1[C@H](O)c2cc(OC)c(O)c(OC)c2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@@H]1C(=O)OC ZINC000095593233 JD Annotated Anodyne O=C(/N=c1/[nH]c2ccc(S(=O)(=O)NCc3cc(Cl)cc(Cl)c3)cc2[nH]1)NCCO ZINC000095595409 JD Annotated Anodyne O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCN(Cc3nccs3)[C@@H]1C2 ZINC000095595592 JD Annotated Anodyne O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCN(Cc3nccs3)[C@H]1C2 ZINC000095595593 JD Annotated Anodyne O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nnc4cccnc43)ccnc12 ZINC000095596087 JD Annotated Anodyne O=C(O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095597539 JD Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccccc2)nn1 ZINC000095599078 JD Annotated Anodyne O=S1(=O)C[C@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccccc2)nn1 ZINC000095599079 JD Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095599353 JD Annotated Mild COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)c1 ZINC000095599427 JD Annotated Anodyne O=S(=O)(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cccc(F)c1 ZINC000095599490 JD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095599922 JD Annotated Anodyne Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5ccccc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095599929 JD Annotated Anodyne Cc1cccc(CN2CCN([C@H]3CN(Cc4cn(Cc5ccccc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095599930 JD Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccccc2)cc1OC ZINC000095600112 JD Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccccc2)cc1OC ZINC000095600113 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095600425 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C ZINC000095600730 JD Annotated Anodyne CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095600882 JD Annotated Mild Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095600912 JD Annotated Anodyne O=C(Nc1ncc(Cl)s1)[C@H](C[C@@H]1CCCCO1)N1CCN(S(=O)(=O)C2CC2)CC1=O ZINC000095601462 JD Annotated Anodyne O=C(Nc1ncc(Cl)s1)[C@H](C[C@H]1CCCCO1)N1CCN(S(=O)(=O)C2CC2)CC1=O ZINC000095601463 JD Annotated Anodyne COC(=O)C[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(C)C)CC1(C(=O)OC)C(=O)OC ZINC000095601606 JD Annotated Anodyne COC(=O)C[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@H](C(C)C)CC1(C(=O)OC)C(=O)OC ZINC000095601607 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)C1CC1 ZINC000095601662 JD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095601689 JD Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H](CO)N12 ZINC000095602063 JD Annotated Mild COc1ccc(CN2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)cc1 ZINC000095602372 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095602654 JD Annotated Mild COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095603022 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1 ZINC000095603449 JD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1 ZINC000095603450 JD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095605141 JD Annotated Anodyne C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095605452 JD Annotated Mild COCCCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C ZINC000095605683 JD Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C ZINC000095605684 JD Annotated Anodyne COC(=O)C[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1(C(=O)OC)C(=O)OC ZINC000095605732 JD Annotated Anodyne COC(=O)C[C@H]1N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1(C(=O)OC)C(=O)OC ZINC000095605733 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095605742 JD Annotated Mild COc1ccc(CN/C(=N/[C@H]2c3cc(N)ccc3O[C@@](C)(C(OC)OC)[C@H]2O)NC#N)cc1 ZINC000095607471 JD Annotated Mild COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](/N=C(\NC#N)NCc2ccccc2)[C@@H]1O ZINC000095607484 JD Annotated Mild C[N+]1([C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000095618574 JD Annotated Bother in-man C[N+]1([C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 ZINC000095618575 JD Annotated Bother in-man Cc1cnc(/C(O)=N/CCc2ccc(S(=O)(=O)/N=C(/O)N[C@H]3CCC[C@@H](O)C3)cc2)cn1 ZINC000095618777 JD Annotated Mild in-man C[N+](C)(CC/C=C1\c2ccccc2COc2ccccc21)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095618886 JD Annotated Bother in-man Cc1c(Nc2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1Cl ZINC000095626150 JD Annotated Anodyne in-man Cc1c(Cl)cc(O)cc1Nc1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095626151 JD Annotated Anodyne in-man CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000095627984 JD Annotated Anodyne in-vitro CC(=O)O[C@@H]1c2c(c3c([c-]2C#N)C(=O)c2c(O)cccc2C3=O)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O ZINC000095635660 JD Annotated Mild in-vitro Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095660923 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095660978 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095661050 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(Cc2cccnc2)C1 ZINC000095661148 JD Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)NC(C)C)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095661185 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C ZINC000095661242 JD Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)NC(C)C)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095661326 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095661495 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)OCc2cnnn2CCCC1=O ZINC000095661631 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095661778 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2ccncc2)C1 ZINC000095662016 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CC1 ZINC000095662355 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)cc1 ZINC000095662493 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095662556 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2 ZINC000095662624 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)CN(C)C)C1 ZINC000095662818 JD Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095662988 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)CN2CCOCC2)C1 ZINC000095663303 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)Cc3ccccc3)O[C@H]2CO)cc1 ZINC000095663334 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C)CC1 ZINC000095663440 JD Annotated Anodyne CCCNC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095663442 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)CN2CCOCC2)CC1 ZINC000095663688 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(C)CC1 ZINC000095663797 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(C(=O)CN(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095663822 JD Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CN(C)C)cc3C(=O)N2C)O1 ZINC000095663987 JD Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)c1ccccn1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095664049 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCc2cn(nn2)CCCC1=O ZINC000095664170 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 ZINC000095664207 JD Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)c3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095664476 JD Annotated Anodyne CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095665084 JD Annotated Mild CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)NC1CCCC1 ZINC000095665812 JD Annotated Anodyne CS(=O)(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 ZINC000095665839 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCCC3)[C@H]2N1C(=O)c1cnccn1 ZINC000095665842 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1S(=O)(=O)c1ccccc1C ZINC000095665947 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCC1 ZINC000095665955 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 ZINC000095665964 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)C2CCCC2)C1 ZINC000095665996 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)C2CCCC2)C1 ZINC000095665998 JD Annotated Anodyne CS(=O)(=O)N1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 ZINC000095666020 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCCC3)[C@@H]2N1C(=O)c1cnccn1 ZINC000095666022 JD Annotated Anodyne COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)C1CCC1 ZINC000095666038 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1S(=O)(=O)c1ccccc1C ZINC000095666056 JD Annotated Anodyne CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C ZINC000095666104 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCCN4CCCCC4)N(C)[C@@H]32)cc1 ZINC000095666107 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095666116 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)C1CCC1 ZINC000095666163 JD Annotated Anodyne O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)C1CCC1)N1CCCCC1 ZINC000095666169 JD Annotated Anodyne CCC(=O)N1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 ZINC000095666179 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C)[C@@H](C(=O)NCCN3CCCCC3)[C@@H]2CO)cc1 ZINC000095666214 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)CN(C)C)C1 ZINC000095666268 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)CN(C)C)C1 ZINC000095666269 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(C(=O)C2CC2)C1 ZINC000095666284 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CN(C(=O)C2CC2)C1 ZINC000095666286 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CN(C(=O)C2CCOCC2)C1 ZINC000095666293 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CN(C(=O)C2CCOCC2)C1 ZINC000095666296 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C)[C@@H](C(=O)NCCN3CCCC3)[C@@H]2CO)cc1 ZINC000095666344 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC1CC1 ZINC000095666423 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095666426 JD Annotated Anodyne CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)NCCCN(C)C)[C@@H]2CO ZINC000095666450 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095666451 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC1CC1 ZINC000095666486 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC1CC1 ZINC000095666496 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)C2CC2)CC1 ZINC000095666541 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N1C(=O)c1ccccc1 ZINC000095666611 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)C2CC2)CC1 ZINC000095666653 JD Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095666734 JD Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095666736 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO ZINC000095666763 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C ZINC000095666768 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095668017 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095668814 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccncc1 ZINC000095675105 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccncc1 ZINC000095675106 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccncc1 ZINC000095675107 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccncc1 ZINC000095675108 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccncc1 ZINC000095675109 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccncc1 ZINC000095675110 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccncc1 ZINC000095675111 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccncc1 ZINC000095675112 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675207 JD Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675208 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675209 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675210 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675211 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675212 JD Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675213 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCN(c2ccccc2)CC1 ZINC000095675214 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675306 JD Annotated Anodyne O=C(C[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675307 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675308 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675309 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675310 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675311 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675312 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)c1 ZINC000095675600 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)c1 ZINC000095675601 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)c1 ZINC000095675602 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)c1 ZINC000095675603 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)c1 ZINC000095675604 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)c1 ZINC000095675605 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)c1 ZINC000095675606 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095675750 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095675751 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095675752 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095675753 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095675754 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095675755 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095675756 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095675757 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675758 JD Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675759 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675760 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675761 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095675762 JD Annotated Anodyne O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1 ZINC000095676034 JD Annotated Anodyne O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1 ZINC000095676035 JD Annotated Anodyne O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1 ZINC000095676036 JD Annotated Anodyne O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1 ZINC000095676037 JD Annotated Anodyne O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1 ZINC000095676038 JD Annotated Anodyne O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1 ZINC000095676039 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676134 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676135 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676136 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676137 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676138 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676139 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676140 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095676141 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095676466 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095676467 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095676469 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095676470 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095676471 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095676472 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095676473 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095676496 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095676497 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095676498 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095676499 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095676500 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095676501 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095676503 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095676505 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO ZINC000095676780 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO ZINC000095676781 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO ZINC000095676782 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO ZINC000095676784 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO ZINC000095676786 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO ZINC000095676787 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO ZINC000095676788 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO ZINC000095676789 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(Cl)cc1 ZINC000095676950 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1 ZINC000095676952 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(Cl)cc1 ZINC000095676954 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1 ZINC000095676957 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1 ZINC000095676960 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(Cl)cc1 ZINC000095676963 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(Cl)cc1 ZINC000095676965 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1 ZINC000095676968 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1 ZINC000095677096 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 ZINC000095677097 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1 ZINC000095677098 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 ZINC000095677099 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1 ZINC000095677100 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 ZINC000095677102 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1 ZINC000095677103 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 ZINC000095677104 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095677174 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095677175 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095677176 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095677177 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095677178 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095677179 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095677180 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095677323 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095677324 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095677325 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095677326 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095677327 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095677328 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095677329 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095677330 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1ccccn1 ZINC000095677486 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1ccccn1 ZINC000095677487 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 ZINC000095677488 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 ZINC000095677489 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1ccccn1 ZINC000095677490 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 ZINC000095677491 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1ccccn1 ZINC000095677492 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 ZINC000095677493 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1 ZINC000095677672 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1 ZINC000095677673 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1 ZINC000095677674 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1 ZINC000095677676 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1 ZINC000095677677 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1 ZINC000095677678 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1 ZINC000095677679 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095678041 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095678043 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095678045 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095678046 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095678047 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095678049 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095678052 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO ZINC000095678338 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO ZINC000095678339 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO ZINC000095678340 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO ZINC000095678341 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO ZINC000095678343 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO ZINC000095678345 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO ZINC000095678346 JD Annotated Anodyne O=C(Cc1cccnc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO ZINC000095678347 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095679558 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095679559 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095679560 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095679561 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095679562 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095679563 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095679564 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095679565 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095679813 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095679815 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095679817 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095679819 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095679821 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C ZINC000095679822 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095679823 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095679824 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)COC)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680064 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)COC)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680065 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)COC)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095680066 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)COC)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680067 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)COC)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095680068 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)COC)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095680069 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)COC)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680070 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C ZINC000095680484 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C ZINC000095680485 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C ZINC000095680486 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C ZINC000095680487 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C ZINC000095680488 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C ZINC000095680489 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C ZINC000095680491 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095681009 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095681010 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095681012 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095681013 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095681015 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095681016 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095681017 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095686814 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 ZINC000095686815 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 ZINC000095686816 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095686817 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 ZINC000095686818 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095686819 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)NC[C@@H]1C ZINC000095687174 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)NC[C@@H]1C ZINC000095687175 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)NC[C@@H]1C ZINC000095687176 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)NC[C@H]1C ZINC000095687177 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)NC[C@H]1C ZINC000095687178 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(C)C[C@H]1C ZINC000095687297 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(C)C[C@@H]1C ZINC000095687298 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(C)C[C@H]1C ZINC000095687299 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(C)C[C@@H]1C ZINC000095687300 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(C)C[C@H]1C ZINC000095687301 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(C)C[C@@H]1C ZINC000095687302 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(C)C[C@H]1C ZINC000095687303 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095687312 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095687313 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095687314 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095687315 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095687366 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095687367 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095687368 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095687369 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095687370 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095687371 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C ZINC000095687372 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095687410 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095687411 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095687412 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095687413 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095687414 JD Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095687538 JD Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095687539 JD Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095687540 JD Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095687541 JD Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095687542 JD Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095687543 JD Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095687544 JD Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095687545 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095688057 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN(C)C)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688058 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095688059 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688060 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN(C)C)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095688061 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688062 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095688063 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688064 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688257 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688258 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688259 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688260 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688261 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095688309 JD Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095688403 JD Annotated Anodyne CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095688404 JD Annotated Anodyne CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095688405 JD Annotated Anodyne CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095688406 JD Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095688407 JD Annotated Anodyne CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095688408 JD Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095688409 JD Annotated Anodyne CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095688410 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)COC)[C@H](C)CO2 ZINC000095688466 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)COC)[C@@H](C)CO2 ZINC000095688467 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)COC)[C@H](C)CO2 ZINC000095688468 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)COC)[C@@H](C)CO2 ZINC000095688469 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)COC)[C@H](C)CO2 ZINC000095688470 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)COC)[C@@H](C)CO2 ZINC000095688471 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)COC)[C@H](C)CO2 ZINC000095688472 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 ZINC000095688752 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 ZINC000095688753 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 ZINC000095688754 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 ZINC000095688755 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 ZINC000095688756 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 ZINC000095688757 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 ZINC000095688758 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 ZINC000095688759 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095688769 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 ZINC000095688770 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 ZINC000095688771 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095688772 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 ZINC000095688773 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 ZINC000095688774 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095688775 JD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095688776 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095688858 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688859 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688860 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688861 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095688862 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688863 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095688864 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095689078 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095689081 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095689082 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095689085 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095689087 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095689089 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095689091 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095689093 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(C)C[C@H]1C ZINC000095690506 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(C)C[C@@H]1C ZINC000095690507 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(C)C[C@H]1C ZINC000095690509 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(C)C[C@@H]1C ZINC000095690511 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(C)C[C@@H]1C ZINC000095690513 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(C)C[C@H]1C ZINC000095690515 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(C)C[C@H]1C ZINC000095690517 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(C)C[C@@H]1C ZINC000095690519 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095691285 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CN(C)C)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C ZINC000095691549 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C ZINC000095692239 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C ZINC000095692404 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095692770 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)NC[C@@H]1C ZINC000095692803 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095692828 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095692837 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095692840 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095692856 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)NC[C@H]1C ZINC000095692879 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095692887 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095692895 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095692944 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095693120 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C ZINC000095693141 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)NC[C@H]1C ZINC000095693173 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095693246 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)NC[C@H]1C ZINC000095693248 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095693352 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C ZINC000095693354 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095693999 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095694007 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095694009 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095694088 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095694094 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc2cn(nn2)CCCC1=O ZINC000095694106 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccccc1 ZINC000095694117 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F ZINC000095699118 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCc2cn(nn2)CCCC1=O ZINC000095699120 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccccc1 ZINC000095699125 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095699140 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc2cn(nn2)CCCC1=O ZINC000095699141 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095699149 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095699151 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095699152 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095699155 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699601 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699602 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C3=CCCC3)cc2C1=O ZINC000095699603 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699604 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699605 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699606 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C3=CCCC3)cc2C1=O ZINC000095699607 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095699608 JD Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699990 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095699991 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699992 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699993 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699994 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095699995 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095699996 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699997 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095699998 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699999 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700000 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700001 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700002 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095700003 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095700004 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700005 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700080 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700081 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700082 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700083 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700084 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700085 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700086 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700087 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700155 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095700156 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700157 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700158 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095700159 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700160 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700161 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095700162 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095700163 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700164 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700165 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700168 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095700169 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700170 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700171 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095700172 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700181 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700182 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700183 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700184 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700185 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700186 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700187 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700188 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095700210 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095700211 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095700212 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095700213 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095700214 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095700215 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095700216 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095700217 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700262 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700263 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700264 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700265 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700266 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700267 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700268 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700269 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700270 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700271 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700272 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700273 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700274 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700275 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700276 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095701014 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095701015 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095701016 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095701017 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095701018 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095701019 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701078 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701079 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701080 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701081 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701082 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701083 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701084 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701085 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701259 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701260 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095701261 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701262 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701263 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701264 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095701265 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701266 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095701459 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095701460 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095701461 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095701462 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095701463 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095701464 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095701465 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095701466 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701501 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095701502 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701503 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701504 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701505 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095701506 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701507 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701572 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701573 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095701574 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701575 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701576 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701577 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095701578 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701579 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701686 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701687 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701688 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701689 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701690 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095701691 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701692 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701693 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701694 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701695 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701696 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701697 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095701698 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701699 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701700 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701701 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)CC1CC1 ZINC000095701728 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095701729 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095701730 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)CC1CC1 ZINC000095701731 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095701772 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095701773 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095701774 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095701775 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095701776 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095701777 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095701778 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095701779 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701930 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701931 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701932 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701933 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701934 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701935 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095701936 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095701937 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095702010 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095702011 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095702012 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095702013 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095702014 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095702015 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095702016 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095702017 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095702067 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095702068 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095702069 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095702070 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095702071 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095702072 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095702073 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095702074 JD Annotated Anodyne C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702174 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)CC1CC1 ZINC000095702175 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702176 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095702177 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702178 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)CC1CC1 ZINC000095702179 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095702180 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702181 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702182 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702183 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702184 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095702185 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702186 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095702187 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702321 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702322 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702323 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702324 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702325 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702326 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702327 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702328 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095702557 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095702558 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C#CC(C)(C)O)cc2C1=O ZINC000095702559 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095702560 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095702561 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095702562 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C#CC(C)(C)O)cc2C1=O ZINC000095702563 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095702564 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095702773 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095702774 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095702775 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095702776 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095702777 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095702778 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095702779 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095702780 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095702818 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095702819 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095702820 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095702821 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095702822 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095702823 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095702824 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095703048 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095703049 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095703050 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095703051 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095703052 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095703053 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095703054 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095703055 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703117 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703118 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095703119 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703120 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703121 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703122 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095703123 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703124 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095703149 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095703150 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095703151 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095703152 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095703153 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095703154 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095703155 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095703156 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095703278 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095703279 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095703280 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095703281 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095703282 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095703283 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095703579 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095703580 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095703581 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095703582 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095703583 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095703584 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095703585 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095703586 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095708492 JD Annotated Anodyne CCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095708493 JD Annotated Anodyne CCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095708494 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095708495 JD Annotated Anodyne CCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095708496 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095708497 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095708498 JD Annotated Anodyne CCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095708499 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708655 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708656 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708657 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708658 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708659 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708660 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708661 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708662 JD Annotated Anodyne CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095708663 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095708664 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095708665 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095708666 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095708667 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095708668 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095708669 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095708670 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095708731 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095708732 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095708733 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095708734 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095708735 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095708736 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095708737 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095708738 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708984 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708985 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708986 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708987 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708988 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708989 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708990 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2 ZINC000095708991 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095709119 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095709120 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095709121 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095709122 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095709123 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095709124 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095709125 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095709126 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095709299 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095709300 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095709301 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095709302 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095709303 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095709304 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095709305 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095709306 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709587 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709588 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709589 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709591 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709593 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709595 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709597 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709858 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709860 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709862 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709864 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709866 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709868 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709870 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709871 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710148 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710150 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710152 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710153 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710155 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710157 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710159 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710161 JD Annotated Anodyne COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710412 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710414 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710416 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710418 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710420 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710422 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710424 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710426 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710498 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710500 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710502 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710504 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710506 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710508 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710509 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710512 JD Annotated Mild C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095710528 JD Annotated Anodyne C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095710530 JD Annotated Anodyne C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095710532 JD Annotated Anodyne C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095710534 JD Annotated Anodyne C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095710536 JD Annotated Anodyne C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095710538 JD Annotated Anodyne C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095710540 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710542 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710544 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710546 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710548 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710550 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710552 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710554 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710556 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710751 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710754 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710755 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710757 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095710759 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095710762 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095710764 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095710766 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710870 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710872 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710874 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710876 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710879 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710881 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710883 JD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710886 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095711330 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095711332 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095711334 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095711336 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095711338 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095711340 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095711342 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095711343 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095711681 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095711682 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095711684 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095711686 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095711687 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095711688 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095711690 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095711693 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095711849 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095711852 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095711853 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095711855 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095711858 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095711860 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095711861 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095711863 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711892 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711894 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711895 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711898 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711900 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711902 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095711903 JD Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095711906 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095712909 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095712913 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095712916 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095712919 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095712922 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095712926 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095712930 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095712932 JD Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095713170 JD Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095713174 JD Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095713178 JD Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095713180 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095713466 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095713470 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095713474 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095713478 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095713482 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095713485 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095713489 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095713493 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C ZINC000095713774 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C ZINC000095713778 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095713781 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C ZINC000095713784 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C ZINC000095713788 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C ZINC000095713790 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095713794 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C ZINC000095713797 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714359 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccncc1 ZINC000095714362 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095714365 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714367 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccncc1 ZINC000095714369 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714371 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714374 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1ccncc1 ZINC000095714375 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714377 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714379 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095714381 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714382 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714384 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1ccncc1 ZINC000095714386 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714388 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714390 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714392 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714394 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714396 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714398 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714400 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714402 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095714421 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095714423 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095714424 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095714426 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095714429 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095714431 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 ZINC000095714433 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095714563 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095714566 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095714567 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095714569 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095714571 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095714573 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095714575 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095714577 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095714722 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095714723 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095714726 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095714728 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095714730 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095714732 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095714734 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095714735 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095714754 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095714756 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095714757 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095714760 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095714762 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095714764 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095714767 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714856 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714859 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714861 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714863 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714864 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714866 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095715095 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715097 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715107 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715109 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715111 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095715113 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715115 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095715119 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715120 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095715123 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715125 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715127 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095715129 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715130 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715133 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095715135 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715141 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715143 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715145 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715147 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715149 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715151 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715153 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715154 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715764 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715765 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715767 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715770 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715772 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715774 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715776 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715778 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715814 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715816 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715818 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715820 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715822 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715824 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715826 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715828 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715831 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715833 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715835 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715837 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715838 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715841 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715843 JD Annotated Mild C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715890 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715892 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715894 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715896 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715898 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715900 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715902 JD Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715905 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715932 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715934 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715936 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715938 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715940 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715942 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715944 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715946 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095716214 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716216 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716218 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716220 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095716222 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716224 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095716226 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716227 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716229 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095716231 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716232 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716233 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716234 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095716236 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716238 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095716240 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095716247 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095716248 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095716249 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095716251 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095716253 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095716255 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095716257 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095716259 JD Annotated Anodyne CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095716545 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095716547 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095716548 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095716550 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095716553 JD Annotated Mild CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095716555 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095716585 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095716587 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095716589 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095716591 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095716593 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095716595 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095716597 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095716634 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(Br)ccc2S1(=O)=O ZINC000095716636 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095716637 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095716639 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095716641 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095716643 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095716646 JD Annotated Anodyne CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095717250 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095717252 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095717254 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095717255 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095717257 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095717259 JD Annotated Mild CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095717261 JD Annotated Mild CCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095717263 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095717264 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2ncc(C#CC(C)(C)O)cc2C1=O ZINC000095717267 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095717269 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095717272 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095717273 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2ncc(C#CC(C)(C)O)cc2C1=O ZINC000095717276 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095717278 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095717351 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095717353 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095717355 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095717357 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095717359 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CC1CC1 ZINC000095717361 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095717363 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)CC1CC1 ZINC000095717365 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095725813 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725814 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725815 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725816 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725817 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095725818 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725819 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095725820 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095725821 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725822 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725823 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725824 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725825 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095725826 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725827 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095725828 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095726100 JD Annotated Anodyne CCCN(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095726190 JD Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095726193 JD Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095726195 JD Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095726197 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095726361 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095726362 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095726364 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095726367 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095726369 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095726371 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095726373 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095726375 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095726392 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095726395 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095726396 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095726398 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095726400 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095726403 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095726404 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095726406 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095726842 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095726845 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095726848 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095726853 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095726856 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095726859 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095726862 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095727097 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095727100 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(Br)ccc2S1(=O)=O ZINC000095727103 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095727104 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095727107 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(Br)ccc2S1(=O)=O ZINC000095727110 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727183 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727186 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727189 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727192 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727194 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727195 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727198 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727201 JD Annotated Anodyne CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727460 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727462 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727465 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727467 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727470 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727473 JD Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727476 JD Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727479 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727872 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727876 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727879 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727882 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727885 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727889 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727892 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727895 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727940 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727943 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727947 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727950 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727953 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727955 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727957 JD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727960 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728087 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728090 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728092 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728095 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728098 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728102 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728106 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728109 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095728488 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728491 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728494 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728498 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728501 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095728502 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728504 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095728506 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728509 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095728511 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728514 JD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728517 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095728520 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095728523 JD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095728528 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095728529 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095728558 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095728562 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095728566 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095728569 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095728573 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095728576 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095728579 JD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095728610 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095728613 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095728615 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095728619 JD Annotated Anodyne COCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095728621 JD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095728623 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)CC1CC1 ZINC000095728663 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095728666 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095728669 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)CC1CC1 ZINC000095728672 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095728675 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095728678 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095728975 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095728977 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095728981 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095728984 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095728987 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095728990 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095728993 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095728996 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729716 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729719 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729722 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729725 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095731254 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#Cc3cccnc3)cc2C1=O ZINC000095731302 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095731350 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095731404 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095731921 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#Cc3cccnc3)cc2C1=O ZINC000095731935 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095732034 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095732066 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732345 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732352 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732380 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732410 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732683 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732717 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732902 JD Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732982 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095733068 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095733090 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095733094 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095733105 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095733210 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095733213 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095733282 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095733381 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095733551 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095733564 JD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095733623 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095733658 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095733803 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095733947 JD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095733976 JD Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095733985 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734009 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095734079 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734089 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734118 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734210 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734216 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734313 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095734337 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734342 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095734529 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095734538 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095734552 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095734596 JD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734597 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095734749 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O ZINC000095734851 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095734856 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCOCC1)O2 ZINC000095734863 JD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095734893 JD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O ZINC000095734899 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCOCC1)O2 ZINC000095734910 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2 ZINC000095734922 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCOCC1)O2 ZINC000095734924 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2 ZINC000095734938 JD Annotated Mild C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCOCC1)O2 ZINC000095734961 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2 ZINC000095735002 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2 ZINC000095735142 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095735170 JD Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCOCC1)O2 ZINC000095735185 JD Annotated Mild C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCOCC1)O2 ZINC000095735224 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735252 JD Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735256 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735261 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735291 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735338 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735343 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735353 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735360 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735377 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735390 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735393 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735400 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735429 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735430 JD Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735461 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735507 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735569 JD Annotated Anodyne CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735650 JD Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735659 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735667 JD Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735673 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735679 JD Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735708 JD Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735753 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccccc3)O2)c1 ZINC000095754274 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N2[C@@H]3Cn4c(cccc4=O)[C@H]2[C@@H](C(=O)NC2CCC2)[C@@H]3CO)c1 ZINC000095755235 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F)N1CCCCC1 ZINC000095755236 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N2[C@@H]3c4cccc(=O)n4C[C@H]2[C@H](CO)[C@H]3C(=O)NC2CCC2)c1 ZINC000095755237 JD Annotated Anodyne O=C([C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F)N1CCCCC1 ZINC000095755240 JD Annotated Anodyne Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](CNC(=O)CCCCCCC(N)=O)C3)c12 ZINC000095755427 JD Annotated Anodyne Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@H](CNC(=O)CCCCCCC(N)=O)C3)c12 ZINC000095755429 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095772479 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095773295 JD Annotated Anodyne COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2nc[nH]n2)oc(C(=O)Cc2ccccc2)c1C(=O)OC ZINC000095783934 JD Annotated Anodyne CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN(C)C)C(=O)N2[C@@H]1c1ccc(O)cc1 ZINC000095784417 JD Annotated Anodyne C=CCOC(=O)[C@]12O[C@@]3(COC[C@H](c4ccccc4)N3C1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000095784855 JD Annotated Mild O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1cccc(OCCO)c1 ZINC000095785347 JD Annotated Anodyne NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O ZINC000095785360 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095793480 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095793490 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC1CCCC1 ZINC000095793498 JD Annotated Anodyne CCN1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21 ZINC000095793518 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCCC2)[C@@H](C(=O)NCCc2cn(C)cn2)[C@@H]1CO ZINC000095793521 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1Cc1nccs1 ZINC000095793523 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCCC3)[C@@H]21 ZINC000095793526 JD Annotated Anodyne CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCN1CCCC1 ZINC000095793530 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095793539 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCCN(C)C ZINC000095793541 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCCC2)[C@@H](C(=O)NCc2ccncn2)[C@@H]1CO ZINC000095793570 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N1Cc1nccs1 ZINC000095793576 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1C(=O)c1ccccc1 ZINC000095793582 JD Annotated Anodyne CC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095793584 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncn3)N(C(=O)C3CCCC3)[C@@H]21 ZINC000095793594 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095793595 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)Cc2cccnc2)C1 ZINC000095793656 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)Cc2cccnc2)C1 ZINC000095793657 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(Cc2cccnc2)C1 ZINC000095793708 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)C2CCC2)C1 ZINC000095793751 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)C2CCC2)C1 ZINC000095793757 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)CN2CCOCC2)C1 ZINC000095793794 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CN(S(C)(=O)=O)C1 ZINC000095793846 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(S(C)(=O)=O)C1 ZINC000095793847 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095793848 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(S(C)(=O)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095794298 JD Annotated Anodyne CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@H]2C1 ZINC000095795688 JD Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H](CO)N12 ZINC000095795807 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H](CO)N12 ZINC000095795832 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H](CO)N12 ZINC000095795833 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H](CO)N12 ZINC000095795834 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H](CO)N12 ZINC000095795835 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H](CO)N12 ZINC000095795836 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H](CO)N12 ZINC000095795837 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H](CO)N12 ZINC000095795838 JD Annotated Mild CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO ZINC000095795915 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O ZINC000095795917 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095795921 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2ccccc2)C1 ZINC000095795936 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2ccccc2)C1 ZINC000095795938 JD Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)c1ccccn1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095795955 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095795988 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095796042 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(S(C)(=O)=O)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095796078 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2ccncc2)C1 ZINC000095796083 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(C)=O)CC1 ZINC000095796102 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(C)=O)CC1 ZINC000095796108 JD Annotated Anodyne COCC(=O)N1CC2(CN(Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095796133 JD Annotated Anodyne COCC(=O)N1CC2(CN(Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095796135 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)NC(C)C)C1 ZINC000095796144 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)NC(C)C)C1 ZINC000095796166 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)COC)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095796179 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C ZINC000095796197 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2cnccn2)C1 ZINC000095796211 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2cnccn2)C1 ZINC000095796212 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(S(C)(=O)=O)[C@@H](C)CO2 ZINC000095796217 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095796219 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2cncnc2)CC1 ZINC000095796227 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CN(S(C)(=O)=O)C1 ZINC000095796234 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(S(C)(=O)=O)C1 ZINC000095796235 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095796302 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(Cc2nccs2)C1 ZINC000095796342 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(Cc2nccs2)C1 ZINC000095796343 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095796369 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095796391 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(S(C)(=O)=O)CC1 ZINC000095796428 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(S(C)(=O)=O)CC1 ZINC000095796429 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095796461 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(C)CC1 ZINC000095796484 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095796486 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CCN(S(C)(=O)=O)CC1 ZINC000095796496 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CCN(S(C)(=O)=O)CC1 ZINC000095796498 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095796532 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095796539 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(C(=O)c3cnccn3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095796657 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(C(=O)c3cnccn3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095796659 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(S(C)(=O)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095796695 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095796710 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095796718 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095796719 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095796858 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095796866 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095796894 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC ZINC000095796932 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095796975 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO ZINC000095797081 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO ZINC000095797082 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 ZINC000095797083 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 ZINC000095797084 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 ZINC000095797085 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 ZINC000095797086 JD Annotated Anodyne CCCN1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]21 ZINC000095797162 JD Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095797165 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095797181 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095797256 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCN(C)C)cc1)[C@@H]2CO ZINC000095797848 JD Annotated Mild Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1 ZINC000095797849 JD Annotated Mild Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCN(C)C)cc1)[C@@H]2CO ZINC000095797850 JD Annotated Mild Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1 ZINC000095797851 JD Annotated Mild O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1C(=O)C1CCC1)N1CCCCC1 ZINC000095797913 JD Annotated Anodyne O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccn1 ZINC000095797918 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1C ZINC000095797934 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095797935 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)[C@@H]2N1C ZINC000095797943 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095797965 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 ZINC000095797975 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)C1CCC1 ZINC000095797977 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]1N2CC1CC1 ZINC000095797979 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095797984 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)C1CCC1 ZINC000095798000 JD Annotated Anodyne COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1C(=O)C1CCC1 ZINC000095798006 JD Annotated Anodyne CCCN1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095798009 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCCN4CCCC4)N(C)[C@@H]32)cc1 ZINC000095798014 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H]3c4cccc(=O)n4C[C@@H]([C@@H]2CO)N3C(=O)C2CCCC2)c1 ZINC000095798017 JD Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(CCCCCCO)[C@H]3C(=O)NCc1ccccc1 ZINC000095798297 JD Annotated Anodyne C=CCOC(=O)[C@@]12O[C@]3(COC[C@H](c4ccccc4)N3C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000095798308 JD Annotated Mild O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccccc1F ZINC000095798382 JD Annotated Anodyne CCN1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 ZINC000095798465 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(=O)NC(C)C)C1 ZINC000095798473 JD Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)COC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095798507 JD Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)COC)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095798509 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccccc1F ZINC000095798511 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095810129 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095810132 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C(=O)O)c2)OCc2cn(nn2)CCCC1=O ZINC000095810133 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095810134 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095810136 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095810137 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095810138 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095810145 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095810152 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095810155 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095810158 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095810162 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095810166 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095810167 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095810173 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095810176 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095810177 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095810178 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095810179 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F ZINC000095810186 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc2cn(nn2)CCCC1=O ZINC000095810188 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095810198 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095810228 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095810230 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C(=O)O)c2)OCc2cnnn2CCCC1=O ZINC000095810232 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)OCc2cnnn2CCCC1=O ZINC000095810236 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095810249 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095810251 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095810257 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095810266 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095810276 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc2cn(nn2)CCCC1=O ZINC000095810278 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095810280 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095810281 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095810282 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095810283 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095810297 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095810352 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000095810358 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095810360 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095810364 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)OCc2cnnn2CCCC1=O ZINC000095810366 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)OCc2cnnn2CCCC1=O ZINC000095810371 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)OCc2cn(nn2)CCCC1=O ZINC000095810373 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095810375 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095810377 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2cn(nn2)CCCC1=O ZINC000095810388 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095810392 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095810395 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000095818330 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000095818364 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095818365 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095818367 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095818371 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095818374 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095818382 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)OCc2cnnn2CCCC1=O ZINC000095818385 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095818386 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095818391 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095818392 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095818394 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095818396 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)OCc2cnnn2CCCC1=O ZINC000095818411 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)OCc2cn(nn2)CCCC1=O ZINC000095818416 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095818417 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095818443 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095818511 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095818513 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095818514 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095818515 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095818517 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095818518 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095818521 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095818522 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095818532 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095818535 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095818542 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095818554 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccccc1 ZINC000095818557 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccccc1 ZINC000095818558 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095818565 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095818566 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095818612 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C(=O)O)c2)OCc2cn(nn2)CCCC1=O ZINC000095818615 JD Annotated Anodyne COc1cccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095818616 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C(=O)O)c2)OCc2cnnn2CCCC1=O ZINC000095818622 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095818623 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095818624 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095818626 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccccc1C(=O)O ZINC000095818634 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)OCc2cn(nn2)CCCC1=O ZINC000095818635 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)OCc2cn(nn2)CCCC1=O ZINC000095818639 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)OCc2cn(nn2)CCCC1=O ZINC000095818644 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095818646 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095818650 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095818651 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095818652 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095818654 JD Annotated Anodyne COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095818659 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccccc1 ZINC000095818662 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095818674 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095818675 JD Annotated Anodyne COc1cccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095834383 JD Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095834390 JD Annotated Anodyne COc1ccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000095834746 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095834751 JD Annotated Anodyne COc1ccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095835127 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)NC1CCCCC1 ZINC000095835742 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095836527 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095837380 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095849640 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F ZINC000095849654 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F ZINC000095850373 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095852423 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095853923 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2cn(nn2)CCCC1=O ZINC000095853931 JD Annotated Anodyne CNC[C@@H]1Oc2ncc(C#Cc3ccc(OC)c(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095854502 JD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095854525 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095856077 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc2cn(nn2)CCCC1=O ZINC000095856082 JD Annotated Anodyne CNC[C@@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095856126 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095856649 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095856665 JD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000095856671 JD Annotated Anodyne CNC[C@@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095856861 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095857451 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095857458 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095857467 JD Annotated Anodyne CNC[C@@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095857610 JD Annotated Anodyne CNC[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095859273 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095859763 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095859777 JD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCc2cn(nn2)CCCC1=O ZINC000095859782 JD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000095859783 JD Annotated Anodyne CNC[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095859925 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095860616 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095860617 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095860626 JD Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095860627 JD Annotated Anodyne CNC[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095860705 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095861303 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095861304 JD Annotated Anodyne COc1ccccc1CN(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095861309 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cccs1 ZINC000095861320 JD Annotated Anodyne CNC[C@@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095861487 JD Annotated Anodyne COc1ccccc1CN(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095862056 JD Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095862059 JD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F ZINC000095862065 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(=O)NC(C)C)C1 ZINC000095864508 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095864551 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095864567 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095864647 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO ZINC000095864828 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(C)=O)CC1 ZINC000095864834 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(C)=O)CC1 ZINC000095864839 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095864888 JD Annotated Anodyne COCC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095864889 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095864915 JD Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C ZINC000095864945 JD Annotated Anodyne COCC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095864955 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)CN2CCOCC2)CC1 ZINC000095864999 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(C)C[C@@H]1C ZINC000095865034 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(S(C)(=O)=O)[C@H](C)CO2 ZINC000095865036 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095865103 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(S(C)(=O)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095865117 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO ZINC000095865124 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095865160 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095865169 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2ccncc2)C1 ZINC000095865226 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2ccncc2)C1 ZINC000095865227 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 ZINC000095865236 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865241 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865242 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(S(C)(=O)=O)[C@@H](C)CO2 ZINC000095865265 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)c2cccnc2)C1 ZINC000095865279 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)c2cccnc2)C1 ZINC000095865281 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)NC[C@@H]1C ZINC000095865290 JD Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865306 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)CN2CCOCC2)CC1 ZINC000095865328 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)CN2CCOCC2)CC1 ZINC000095865329 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2cnccn2)C1 ZINC000095865423 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2cnccn2)C1 ZINC000095865424 JD Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865500 JD Annotated Anodyne CCC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865502 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(CC2CCOCC2)C1 ZINC000095865582 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(CC2CCOCC2)C1 ZINC000095865585 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095865632 JD Annotated Anodyne CCCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865654 JD Annotated Anodyne CCCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865655 JD Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095865671 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2CC3(CN[C@@H](CO)c4c3c3ccc(OC)cc3n4C)C2)c1 ZINC000095865712 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2CC3(CN[C@H](CO)c4c3c3ccc(OC)cc3n4C)C2)c1 ZINC000095865713 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(=O)CC2CC2)C1 ZINC000095865944 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(=O)CC2CC2)C1 ZINC000095865945 JD Annotated Anodyne COCC(=O)N1CC2(CN(C(=O)c3ccccn3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095865951 JD Annotated Anodyne COCC(=O)N1CC2(CN(C(=O)c3ccccn3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095865952 JD Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#CC4CC4)cc3)[C@@H](CO)N12 ZINC000095866129 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#CC4CC4)cc3)[C@H](CO)N12 ZINC000095866150 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#CC4CC4)cc3)[C@H](CO)N12 ZINC000095866151 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H](CO)N12 ZINC000095866154 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#CC4CC4)cc3)[C@H](CO)N12 ZINC000095866155 JD Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#CC4CC4)cc3)[C@H](CO)N12 ZINC000095866156 JD Annotated Mild O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095866477 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccccc1F ZINC000095866484 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccccc1F ZINC000095866704 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095866795 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccccc1F ZINC000095866824 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095866828 JD Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095866865 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccccc1F ZINC000095866942 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F ZINC000095866983 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccccc1F ZINC000095866984 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccc1F ZINC000095867018 JD Annotated Anodyne COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 ZINC000095867086 JD Annotated Mild CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095867122 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095867157 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2 ZINC000095867189 JD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2 ZINC000095867192 JD Annotated Mild COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC1CCCC1)CC31CN(S(C)(=O)=O)C1 ZINC000095867411 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1C=C[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO ZINC000095867412 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC1CCCC1)CC31CN(S(C)(=O)=O)C1 ZINC000095867413 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(S(C)(=O)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095867414 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)CC)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095867426 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)CC)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095867428 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)c2ccncc2)C1 ZINC000095867435 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)c2ccncc2)C1 ZINC000095867436 JD Annotated Anodyne CN1[C@H](C(=O)NCCN2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 ZINC000095867453 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C)CC1 ZINC000095867462 JD Annotated Anodyne CCS(=O)(=O)N1CC2(CN(CC3CCOCC3)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095867486 JD Annotated Anodyne CCS(=O)(=O)N1CC2(CN(CC3CCOCC3)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095867487 JD Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)NC1CCCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867508 JD Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)NC1CCCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867528 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(CC2CCOCC2)C1 ZINC000095867537 JD Annotated Anodyne CCCNC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867583 JD Annotated Anodyne CCCNC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867584 JD Annotated Anodyne COCC(=O)N1CC2(C1)CN(Cc1nccs1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867636 JD Annotated Anodyne COCC(=O)N1CC2(C1)CN(Cc1nccs1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867637 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2cncnc2)CC1 ZINC000095867647 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2cncnc2)CC1 ZINC000095867667 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2cncnc2)CC1 ZINC000095867668 JD Annotated Anodyne CCCNC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095867672 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(C(=O)CN(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095867678 JD Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)Cc3ccccn3)[C@@H](CO)c3[nH]c4cc(OC)ccc4c32)C1 ZINC000095867831 JD Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)Cc3ccccn3)[C@H](CO)c3[nH]c4cc(OC)ccc4c32)C1 ZINC000095867832 JD Annotated Anodyne CCCN1CC2(C1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867857 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2cccnc2)C1 ZINC000095867898 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2cccnc2)C1 ZINC000095867899 JD Annotated Anodyne O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 ZINC000095867935 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(S(C)(=O)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095868021 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095868037 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095868042 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095868083 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)NC[C@H]1C ZINC000095868092 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(S(C)(=O)=O)[C@@H](C)CO2 ZINC000095868096 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095868101 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)NC[C@H]1C ZINC000095868132 JD Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(S(C)(=O)=O)[C@H](C)CO2 ZINC000095868145 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)NC[C@@H]1C ZINC000095868208 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095868230 JD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)NC[C@@H]1C ZINC000095868239 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C ZINC000095868244 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095868262 JD Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C ZINC000095868293 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)NC[C@@H]1C ZINC000095868295 JD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)NC[C@H]1C ZINC000095868364 JD Annotated Anodyne CCC(=O)N1CC2(CCN(C(=O)CN3CCOCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095868412 JD Annotated Anodyne CCC(=O)N1CC2(CCN(C(=O)CN3CCOCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095868413 JD Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868439 JD Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868440 JD Annotated Anodyne COCC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095868499 JD Annotated Anodyne COCC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095868500 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(C(=O)CN(C)C)C1 ZINC000095868505 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(C(=O)CN(C)C)C1 ZINC000095868506 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1 ZINC000095868534 JD Annotated Mild COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095868544 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095868545 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)CC)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095868558 JD Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)CC)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095868559 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@H]2C1 ZINC000095868579 JD Annotated Mild Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@H]2C1 ZINC000095868580 JD Annotated Mild Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1 ZINC000095868581 JD Annotated Mild CCCNC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095868596 JD Annotated Anodyne CCCNC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095868597 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CN(S(C)(=O)=O)C1 ZINC000095868693 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CN(S(C)(=O)=O)C1 ZINC000095868694 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2ccccn2)C1 ZINC000095868698 JD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2ccccn2)C1 ZINC000095868699 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)c2cnccn2)C1 ZINC000095868725 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)c2cnccn2)C1 ZINC000095868726 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Cc2cccnc2)CC1 ZINC000095868816 JD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Cc2cccnc2)CC1 ZINC000095868817 JD Annotated Anodyne COCC(=O)N1CC2(CN(C(=O)c3cccnc3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095868828 JD Annotated Anodyne COCC(=O)N1CC2(CN(C(=O)c3cccnc3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095868829 JD Annotated Anodyne O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cccc(F)c1 ZINC000095868911 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1C(=O)C1CCC1 ZINC000095868914 JD Annotated Anodyne O=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cccc(F)c1 ZINC000095868928 JD Annotated Anodyne O=S(=O)(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cccc(F)c1 ZINC000095868932 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3C(=O)C2CCCC2)c1 ZINC000095868944 JD Annotated Anodyne O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cccc(F)c1 ZINC000095868947 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095868964 JD Annotated Anodyne O=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cccc(F)c1 ZINC000095869007 JD Annotated Anodyne O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cccc(F)c1 ZINC000095869012 JD Annotated Anodyne O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccn1 ZINC000095869033 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095869044 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095869075 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 ZINC000095869099 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C ZINC000095869262 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccccc1F ZINC000095869504 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 ZINC000095869589 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 ZINC000095869590 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 ZINC000095869622 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 ZINC000095869623 JD Annotated Anodyne O=C(CN1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO ZINC000095869624 JD Annotated Anodyne O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 ZINC000095871524 JD Annotated Mild COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@@H]34)cc2)c1 ZINC000095871549 JD Annotated Anodyne COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@H]34)cc2)c1 ZINC000095871550 JD Annotated Anodyne COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)CN5CCOCC5)CC(=O)N4[C@H]3CO)cc2)c1 ZINC000095871551 JD Annotated Anodyne COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@@H]34)cc2)c1 ZINC000095871552 JD Annotated Anodyne COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)CN5CCOCC5)CC(=O)N4[C@H]3CO)cc2)c1 ZINC000095871553 JD Annotated Anodyne COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@@H]34)cc2)c1 ZINC000095871554 JD Annotated Anodyne O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO ZINC000095871606 JD Annotated Mild O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 ZINC000095871607 JD Annotated Mild O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 ZINC000095871608 JD Annotated Mild O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 ZINC000095871609 JD Annotated Mild O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO ZINC000095871610 JD Annotated Mild O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 ZINC000095871611 JD Annotated Mild O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 ZINC000095871612 JD Annotated Mild [N-]=[N+]=NCCOCCNC(=O)CCCn1cc(C[S@](=O)c2nnc(-c3ccc(F)cc3)o2)nn1 ZINC000095872113 JD Annotated Clean [N-]=[N+]=NCCOCCNC(=O)CCCn1cc(C[S@@](=O)c2nnc(-c3ccc(F)cc3)o2)nn1 ZINC000095872114 JD Annotated Clean Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#CC5CC5)cc4)[C@@H]3C2)c1 ZINC000095873135 JD Annotated Mild Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC5CC5)cc4)[C@@H]3C2)c1 ZINC000095873136 JD Annotated Mild Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC5CC5)cc4)[C@H]3C2)c1 ZINC000095873137 JD Annotated Mild Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C#CC5CC5)cc4)[C@@H]3C2)c1 ZINC000095873138 JD Annotated Mild Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(C#CC5CC5)cc4)[C@@H]3C2)c1 ZINC000095873139 JD Annotated Mild Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C#CC4CC4)cc2)[C@@H]3CO)c1 ZINC000095873140 JD Annotated Mild Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#CC5CC5)cc4)[C@H]3C2)c1 ZINC000095873141 JD Annotated Mild Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#CC4CC4)cc2)[C@@H]3CO)c1 ZINC000095873142 JD Annotated Mild O=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 ZINC000095877199 JD Annotated Anodyne O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 ZINC000095877200 JD Annotated Anodyne O=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 ZINC000095877201 JD Annotated Anodyne O=C(CN1CCOCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO ZINC000095877202 JD Annotated Anodyne O=C(CN1CCOCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO ZINC000095877203 JD Annotated Anodyne O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 ZINC000095877204 JD Annotated Anodyne O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 ZINC000095877205 JD Annotated Anodyne COCC(=O)N1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 ZINC000095878899 JD Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1 ZINC000095878900 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]2N1C(=O)C1CCC1 ZINC000095878901 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)[C@@H]2N1C(=O)C1CCC1 ZINC000095878902 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 ZINC000095878940 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO ZINC000095878941 JD Annotated Anodyne COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)C1CC1 ZINC000095879005 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)C1CC1 ZINC000095879006 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cncnc2)[C@@H](C(=O)NCc2ccncc2)[C@@H]1CO ZINC000095879007 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncc3)N(Cc3cncnc3)[C@@H]21 ZINC000095879008 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)C1CCC1)N1CCOCC1 ZINC000095879017 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1)N1CCOCC1 ZINC000095879018 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CCC4)[C@@H]32)c1 ZINC000095879080 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C(=O)C3CCC3)[C@@H](C(=O)N(C)C)[C@@H]2CO)c1 ZINC000095879081 JD Annotated Anodyne CN(C)CC(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 ZINC000095879084 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 ZINC000095879085 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095879151 JD Annotated Anodyne CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095879152 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H]3c4cccc(=O)n4C[C@@H]([C@@H]2CO)N3C(=O)C2CCC2)c1 ZINC000095879161 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3C(=O)C2CCC2)c1 ZINC000095879162 JD Annotated Anodyne O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1 ZINC000095879168 JD Annotated Anodyne O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2C(=O)C1CCC1 ZINC000095879169 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1 ZINC000095879182 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2C(=O)C1CC1 ZINC000095879183 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1)N1CCOCC1 ZINC000095879229 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2Cc1cccnc1)N1CCOCC1 ZINC000095879230 JD Annotated Anodyne O=C(NCCc1ccncc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1C(=O)C1CC1 ZINC000095879233 JD Annotated Anodyne O=C(NCCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1C(=O)C1CC1 ZINC000095879234 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1)N1CCOCC1 ZINC000095879273 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2Cc1cccnc1)N1CCOCC1 ZINC000095879274 JD Annotated Anodyne O=C(NCc1ccncn1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1CC1CC1 ZINC000095879275 JD Annotated Anodyne O=C(NCc1ccncn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1CC1CC1 ZINC000095879276 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1S(C)(=O)=O ZINC000095879293 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1S(C)(=O)=O ZINC000095879294 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(=O)c1ccccn1 ZINC000095879359 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccn1 ZINC000095879360 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1cn(C)cn1 ZINC000095879361 JD Annotated Anodyne CCCN1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)NCCc1cn(C)cn1)[C@@H]2CO ZINC000095879362 JD Annotated Anodyne CCN1[C@H](C(=O)NCCc2cn(C)cn2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 ZINC000095879369 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1cn(C)cn1 ZINC000095879370 JD Annotated Anodyne CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)c1ccccc1F ZINC000095879407 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1C(=O)c1ccccc1F ZINC000095879408 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(F)c3)[C@@H]2N1S(C)(=O)=O ZINC000095879459 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cccc(F)c3)[C@H]2N1S(C)(=O)=O ZINC000095879460 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Nc1ccccc1 ZINC000095879465 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2C(=O)Nc1ccccc1 ZINC000095879466 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(S(C)(=O)=O)[C@@H](C(=O)NCc2ccccc2F)[C@@H]1CO ZINC000095879467 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3F)N(S(C)(=O)=O)[C@@H]21 ZINC000095879468 JD Annotated Anodyne O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)Cc1ccccn1 ZINC000095879479 JD Annotated Anodyne O=C(NCc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Cc1ccccn1 ZINC000095879480 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095879493 JD Annotated Anodyne CCN1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095879494 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccn1 ZINC000095879495 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)c1ccccn1 ZINC000095879496 JD Annotated Anodyne CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO ZINC000095879536 JD Annotated Anodyne O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)Cc1ccccn1 ZINC000095879541 JD Annotated Anodyne O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Cc1ccccn1 ZINC000095879542 JD Annotated Anodyne O=C(NCCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1C(=O)C1CC1 ZINC000095879543 JD Annotated Anodyne O=C(NCCc1ccncc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1C(=O)C1CC1 ZINC000095879544 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 ZINC000095879553 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO ZINC000095879554 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)O)N(C(=O)c3cccnc3)[C@@H]21 ZINC000095879569 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)c2cccnc2)[C@@H](C(=O)O)[C@@H]1CO ZINC000095879570 JD Annotated Anodyne CN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1 ZINC000095879575 JD Annotated Anodyne CN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 ZINC000095879576 JD Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1 ZINC000095879598 JD Annotated Anodyne COCC(=O)N1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 ZINC000095879599 JD Annotated Anodyne CCCN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCCc1cn(C)cn1)[C@@H]2CO ZINC000095879604 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1cn(C)cn1 ZINC000095879605 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H]3c4ccc(-c5cccnc5)c(=O)n4C[C@@H]([C@@H]2CO)N3C(C)=O)c1 ZINC000095879606 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cccnc5)c4=O)[C@@H]2N3C(C)=O)c1 ZINC000095879607 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cccnc5)c4=O)[C@H]3N2C)c1 ZINC000095879638 JD Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(-c5cccnc5)c4=O)[C@@H]3N2C)c1 ZINC000095879639 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN1CCOCC1 ZINC000095879674 JD Annotated Anodyne CCCN1[C@H](C(=O)NCCCN2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 ZINC000095879675 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)N(C(C)=O)[C@@H]21 ZINC000095879689 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(C)=O)[C@@H](C(=O)NCCCN(C)C)[C@@H]1CO ZINC000095879690 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1C ZINC000095879704 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1C ZINC000095879705 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1 ZINC000095879708 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)CC1CC1 ZINC000095879709 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC(C)C ZINC000095879713 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2C(=O)NC(C)C ZINC000095879714 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000095879717 JD Annotated Anodyne CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCN(C)CC1)[C@@H]2CO ZINC000095879722 JD Annotated Anodyne CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCN(C)CC1 ZINC000095879723 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(=O)Cc1cccnc1 ZINC000095879724 JD Annotated Anodyne CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO ZINC000095879727 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1 ZINC000095879728 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)N(C(C)=O)[C@@H]21 ZINC000095879733 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(C)=O)[C@@H](C(=O)NC2CCC2)[C@@H]1CO ZINC000095879734 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)NC(C)C ZINC000095879737 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC(C)C ZINC000095879738 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1Cc1ccccc1F ZINC000095879747 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1Cc1ccccc1F ZINC000095879748 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]3N2C(=O)c2cnccn2)c1 ZINC000095879757 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]3N2C(=O)c2cnccn2)c1 ZINC000095879758 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095879765 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095879766 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1C ZINC000095879779 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1C(=O)c1ccccn1 ZINC000095879786 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1C(=O)c1ccccn1 ZINC000095879787 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2S(C)(=O)=O ZINC000095879810 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2S(C)(=O)=O ZINC000095879811 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)O)[C@@H]3N2C(=O)c2cnccn2)c1 ZINC000095879814 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)O)[C@H]3N2C(=O)c2cnccn2)c1 ZINC000095879815 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccncc1 ZINC000095879826 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)c1ccncc1 ZINC000095879827 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)Cc1cccnc1 ZINC000095879836 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1 ZINC000095879848 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1CCC(F)(F)F)N1CCOCC1 ZINC000095879855 JD Annotated Anodyne O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1CCC(F)(F)F)N1CCOCC1 ZINC000095879856 JD Annotated Anodyne CN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1 ZINC000095879871 JD Annotated Anodyne CN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21 ZINC000095879872 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3)[C@H]2N1S(C)(=O)=O ZINC000095879881 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3)[C@@H]2N1S(C)(=O)=O ZINC000095879882 JD Annotated Anodyne CCC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095879889 JD Annotated Anodyne CCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095879890 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F ZINC000095879915 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F ZINC000095879916 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cncnc5)c4=O)[C@H]3N2C)c1 ZINC000095879919 JD Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(-c5cncnc5)c4=O)[C@@H]3N2C)c1 ZINC000095879920 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1C(=O)NC1CCCC1 ZINC000095879929 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)NC1CCCC1 ZINC000095879930 JD Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1C(=O)c1cccnc1 ZINC000095879950 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1C(=O)c1cccnc1 ZINC000095879951 JD Annotated Anodyne CCC(=O)N1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1 ZINC000095879958 JD Annotated Anodyne CCC(=O)N1[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO ZINC000095879959 JD Annotated Anodyne CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1C(=O)CC ZINC000095879980 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1C(=O)CC ZINC000095879981 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095879990 JD Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095879991 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCN(C)CC3)[C@H]2N1CC1CC1 ZINC000095879992 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCN(C)CC3)[C@@H]2N1CC1CC1 ZINC000095879993 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O ZINC000095879996 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO ZINC000095879997 JD Annotated Anodyne COCC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 ZINC000095880002 JD Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 ZINC000095880003 JD Annotated Anodyne CCCN1[C@H](C(=O)NCCCN2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21 ZINC000095880008 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN1CCOCC1 ZINC000095880009 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC(C)C ZINC000095880034 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]1N2C(=O)NC(C)C ZINC000095880035 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(=O)c1ccccn1 ZINC000095880036 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C(=O)c1ccccn1 ZINC000095880037 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095880047 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095880054 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095880055 JD Annotated Anodyne CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@H]3N2Cc2nccs2)CC1 ZINC000095880058 JD Annotated Anodyne CN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@@H]3N2Cc2nccs2)CC1 ZINC000095880059 JD Annotated Anodyne O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1Cc1cocn1 ZINC000095880060 JD Annotated Anodyne O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1Cc1cocn1 ZINC000095880061 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO ZINC000095880104 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC ZINC000095880105 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)c1cccnc1 ZINC000095880114 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cccnc1 ZINC000095880115 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1cccnc1)N1CCOCC1 ZINC000095880124 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cccnc1)N1CCOCC1 ZINC000095880125 JD Annotated Anodyne O=C(O)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F ZINC000095880160 JD Annotated Anodyne O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F ZINC000095880161 JD Annotated Anodyne CCN1[C@H](C(=O)NCc2ccncn2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 ZINC000095880178 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccncn1 ZINC000095880179 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2C(=O)CC1CC1 ZINC000095880180 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1 ZINC000095880181 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)N(Cc3cocn3)[C@@H]21 ZINC000095880186 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cocn2)[C@@H](C(=O)NCCCN(C)C)[C@@H]1CO ZINC000095880187 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCOC ZINC000095880192 JD Annotated Anodyne CCCN1[C@H](C(=O)NCCOC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]21 ZINC000095880193 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1)N1CCOCC1 ZINC000095880233 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)C1CC1)N1CCOCC1 ZINC000095880234 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2Cc1ccncc1)N1CCOCC1 ZINC000095880253 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1)N1CCOCC1 ZINC000095880254 JD Annotated Anodyne CN1[C@H](C(=O)N2CCc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]21 ZINC000095880273 JD Annotated Anodyne CN1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCc2ccccc2C1 ZINC000095880274 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO ZINC000095880294 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 ZINC000095880295 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]3N2Cc2cncnc2)c1 ZINC000095880310 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]3N2Cc2cncnc2)c1 ZINC000095880311 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCC4)N(S(C)(=O)=O)[C@@H]32)c1 ZINC000095880312 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(S(C)(=O)=O)[C@@H](C(=O)NC3CCC3)[C@@H]2CO)c1 ZINC000095880313 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095880318 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO ZINC000095880345 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C ZINC000095880346 JD Annotated Anodyne CN(C)CC(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 ZINC000095880355 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 ZINC000095880356 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]1[C@@H](C(=O)NCC)[C@@H]2CO ZINC000095880378 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC ZINC000095880379 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)Cc1cccnc1 ZINC000095880380 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)Cc1cccnc1 ZINC000095880381 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccncc1 ZINC000095880382 JD Annotated Anodyne CCCN1[C@H](C(=O)NCC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(C(=O)N(C)C)cc4)c3=O)[C@@H]21 ZINC000095880385 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccc(C(=O)N(C)C)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC ZINC000095880386 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3)N(S(C)(=O)=O)[C@@H]21 ZINC000095880393 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(S(C)(=O)=O)[C@@H](C(=O)NCc2ccccc2)[C@@H]1CO ZINC000095880394 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC1CCCC1 ZINC000095880397 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2C(=O)NC1CCCC1 ZINC000095880398 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(C(=O)C3CCOCC3)[C@@H]21 ZINC000095880399 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCOCC2)[C@@H](C(=O)NCC2CC2)[C@@H]1CO ZINC000095880400 JD Annotated Anodyne O=C(NCC1CCCCC1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccncc1 ZINC000095880401 JD Annotated Anodyne O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccncc1 ZINC000095880402 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N2[C@@H]3Cn4c(ccc(-c5ccncc5)c4=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CO)c1 ZINC000095880405 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N2[C@@H]3c4ccc(-c5ccncc5)c(=O)n4C[C@H]2[C@H](CO)[C@H]3C(=O)O)c1 ZINC000095880406 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F ZINC000095880407 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F ZINC000095880408 JD Annotated Anodyne CS(=O)(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 ZINC000095880446 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 ZINC000095880447 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCCC1 ZINC000095880455 JD Annotated Anodyne CN(C)CC(=O)N1[C@H](C(=O)NC2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 ZINC000095880456 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095880457 JD Annotated Anodyne CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095880458 JD Annotated Anodyne CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095880491 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095880492 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)N(Cc3cncnc3)[C@@H]21 ZINC000095880519 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cncnc2)[C@@H](C(=O)NCCc2ccncc2)[C@@H]1CO ZINC000095880520 JD Annotated Anodyne O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2Cc1cocn1 ZINC000095880543 JD Annotated Anodyne O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 ZINC000095880544 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1cocn1 ZINC000095880560 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 ZINC000095880561 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1cn(C)cn1 ZINC000095880633 JD Annotated Anodyne CCCN1[C@H](C(=O)NCCc2cn(C)cn2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 ZINC000095880634 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1C(=O)c1ccccc1F ZINC000095880677 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)c1ccccc1F ZINC000095880678 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1cccnc1 ZINC000095880692 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1cccnc1 ZINC000095880693 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC(C)C ZINC000095880698 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]1N2C(=O)NC(C)C ZINC000095880699 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)C1CCCC1 ZINC000095880700 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)C1CCCC1 ZINC000095880701 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1 ZINC000095880742 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2C(=O)C1CCC1 ZINC000095880743 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)C1CC1 ZINC000095880772 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCN1CCCC1 ZINC000095880779 JD Annotated Anodyne CCCN1[C@H](C(=O)NCCN2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21 ZINC000095880780 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(=O)c1cnccn1 ZINC000095880797 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 ZINC000095880798 JD Annotated Anodyne O=C(NCc1ccncc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1C(=O)C1CC1 ZINC000095880801 JD Annotated Anodyne O=C(NCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1C(=O)C1CC1 ZINC000095880802 JD Annotated Anodyne O=C(NCCN1CCCCC1)[C@@H]1N[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@H]1CO ZINC000095880807 JD Annotated Anodyne O=C(NCCN1CCCCC1)[C@H]1N[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]2[C@@H]1CO ZINC000095880808 JD Annotated Anodyne CN1[C@H](C(=O)NCCN2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 ZINC000095880897 JD Annotated Anodyne CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCN1CCCCC1 ZINC000095880898 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]2N1C(=O)NC(C)C ZINC000095880899 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1C(=O)NC(C)C ZINC000095880900 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 ZINC000095880931 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO ZINC000095880932 JD Annotated Anodyne O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1cocn1 ZINC000095881013 JD Annotated Anodyne O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1Cc1cocn1 ZINC000095881014 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1 ZINC000095881031 JD Annotated Anodyne CC(=O)N1[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO ZINC000095881032 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 ZINC000095881043 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]1N2C(=O)c1cnccn1 ZINC000095881044 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1 ZINC000095881092 JD Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)CC1CC1 ZINC000095881093 JD Annotated Anodyne CCN1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)NCCCN(C)C)[C@@H]2CO ZINC000095881126 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCCN(C)C ZINC000095881127 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095881128 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095881129 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]3N2C(=O)c2ccccn2)c1 ZINC000095881166 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]3N2C(=O)c2ccccn2)c1 ZINC000095881167 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)c1ccccn1 ZINC000095881180 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)c1ccccn1 ZINC000095881181 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C(C)=O)[C@@H](C(=O)NCC3CC3)[C@@H]2CO)c1 ZINC000095881217 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCC4CC4)N(C(C)=O)[C@@H]32)c1 ZINC000095881218 JD Annotated Anodyne O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095881223 JD Annotated Anodyne O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095881224 JD Annotated Anodyne CC(=O)N1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 ZINC000095881239 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1 ZINC000095881240 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)c2cccnc2)[C@@H](C(=O)N(C)C)[C@@H]1CO ZINC000095881298 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)c3cccnc3)[C@@H]21 ZINC000095881299 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 ZINC000095881332 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO ZINC000095881333 JD Annotated Anodyne O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095881338 JD Annotated Anodyne O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095881339 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]3N2Cc2cncnc2)cc1 ZINC000095881378 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]3N2Cc2cncnc2)cc1 ZINC000095881379 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1Cc1nccs1)N1CCOCC1 ZINC000095881427 JD Annotated Anodyne O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1Cc1nccs1)N1CCOCC1 ZINC000095881428 JD Annotated Anodyne O=C(O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F ZINC000095881460 JD Annotated Anodyne O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F ZINC000095881461 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)c2cccnc2)[C@@H](C(=O)NCC(F)(F)F)[C@@H]1CO ZINC000095881483 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@@H]21 ZINC000095881484 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N1C(=O)c1ccccc1F ZINC000095881513 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1C(=O)c1ccccc1F ZINC000095881514 JD Annotated Anodyne CN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]21 ZINC000095881547 JD Annotated Anodyne CN1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1 ZINC000095881548 JD Annotated Anodyne O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)NC1CCCC1 ZINC000095881555 JD Annotated Anodyne O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1C(=O)NC1CCCC1 ZINC000095881556 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCC4)N(S(C)(=O)=O)[C@@H]32)cc1 ZINC000095881563 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(S(C)(=O)=O)[C@@H](C(=O)NC3CCC3)[C@@H]2CO)cc1 ZINC000095881564 JD Annotated Anodyne CC(C)NC(=O)N1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O ZINC000095881565 JD Annotated Anodyne CC(C)NC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO ZINC000095881566 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C ZINC000095881571 JD Annotated Anodyne CCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]21 ZINC000095881572 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccc(C(=O)N(C)C)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCOC ZINC000095881584 JD Annotated Anodyne CCCN1[C@H](C(=O)NCCOC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(C(=O)N(C)C)cc4)c3=O)[C@@H]21 ZINC000095881585 JD Annotated Anodyne O=C(NCC1CCCCC1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cccnc1 ZINC000095881598 JD Annotated Anodyne O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1cccnc1 ZINC000095881599 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)NC(C)C)[C@@H](C(=O)NCCN2CCCC2)[C@@H]1CO ZINC000095881608 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@@H]21 ZINC000095881609 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cc(F)cc(F)c3)[C@H]2N1S(C)(=O)=O ZINC000095881624 JD Annotated Anodyne CCN1[C@H](C(=O)NCCc2cn(C)cn2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 ZINC000095881625 JD Annotated Anodyne CCN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1cn(C)cn1 ZINC000095881626 JD Annotated Anodyne CCC(=O)N1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21 ZINC000095881627 JD Annotated Anodyne CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C ZINC000095881628 JD Annotated Anodyne CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]3N2C)c1 ZINC000095881645 JD Annotated Anodyne CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)[C@@H]3N2C)c1 ZINC000095881646 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1C(=O)Cc1cccnc1 ZINC000095881650 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1C(=O)Cc1cccnc1 ZINC000095881651 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C(=O)C3CC3)[C@@H](C(=O)N(C)C)[C@@H]2CO)c1 ZINC000095881658 JD Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CC4)[C@@H]32)c1 ZINC000095881659 JD Annotated Anodyne COCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO ZINC000095881660 JD Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1 ZINC000095881661 JD Annotated Anodyne O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 ZINC000095881663 JD Annotated Anodyne O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1cnccn1 ZINC000095881664 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000095881691 JD Annotated Anodyne CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000095881692 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2Cc1cccnc1)N1CCOCC1 ZINC000095881730 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1)N1CCOCC1 ZINC000095881731 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCC2)[C@@H](C(=O)NCCc2cn(C)cn2)[C@@H]1CO ZINC000095881736 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@@H]21 ZINC000095881737 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccn1 ZINC000095881744 JD Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2C(=O)c1ccccn1 ZINC000095881745 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN1CCOCC1 ZINC000095881770 JD Annotated Anodyne CCCN1[C@H](C(=O)NCCCN2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 ZINC000095881771 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C ZINC000095881783 JD Annotated Anodyne CC(=O)N1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 ZINC000095881784 JD Annotated Anodyne CC(=O)N1[C@H](C(=O)NCc2ccccc2Cl)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]21 ZINC000095881805 JD Annotated Anodyne CC(=O)N1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl ZINC000095881806 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]3N2C(=O)c2cnccn2)cc1 ZINC000095881851 JD Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]3N2C(=O)c2cnccn2)cc1 ZINC000095881852 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC ZINC000095881860 JD Annotated Anodyne CCCN1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO ZINC000095881861 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@@H]21 ZINC000095881866 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(S(C)(=O)=O)[C@@H](C(=O)NCc2ccccc2Cl)[C@@H]1CO ZINC000095881867 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCOCC3)[C@H]2N1CC1CC1 ZINC000095884507 JD Annotated Anodyne COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)[C@@H]2N1CC1CC1 ZINC000095884508 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC(C)C ZINC000095884509 JD Annotated Anodyne COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(=O)NC(C)C ZINC000095884510 JD Annotated Anodyne CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F ZINC000095884511 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1Cc1cc(F)ccc1F ZINC000095884512 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)CC1CC1 ZINC000095884517 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1 ZINC000095884518 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2C(=O)NC1CCCC1 ZINC000095884526 JD Annotated Anodyne CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC1CCCC1 ZINC000095884527 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 ZINC000095884530 JD Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1cocn1 ZINC000095884531 JD Annotated Anodyne COCC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21 ZINC000095884534 JD Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 ZINC000095884535 JD Annotated Anodyne CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN1CCOCC1 ZINC000095884540 JD Annotated Anodyne CN1[C@H](C(=O)NCCCN2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 ZINC000095884541 JD Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)Cc1ccccn1 ZINC000095884559 JD Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Cc1ccccn1 ZINC000095884560 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)NC2CCCC2)[C@@H](C(=O)NCc2ccncn2)[C@@H]1CO ZINC000095884561 JD Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@@H]21 ZINC000095884562 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1C ZINC000095884563 JD Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1C ZINC000095884564 JD Annotated Anodyne CS(=O)(=O)N1[C@H](C(=O)NCCc2ccncc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 ZINC000095884571 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1ccncc1 ZINC000095884572 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC ZINC000095884573 JD Annotated Anodyne CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)NCC)[C@@H]2CO ZINC000095884574 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1ccncc1)N1CCOCC1 ZINC000095884581 JD Annotated Anodyne O=C([C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccncc1)N1CCOCC1 ZINC000095884582 JD Annotated Anodyne CCCN1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)NCCc1cn(C)cn1)[C@@H]2CO ZINC000095884593 JD Annotated Anodyne CCCN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1cn(C)cn1 ZINC000095884594 JD Annotated Anodyne O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1CCC(F)(F)F)N1CCOCC1 ZINC000095884604 JD Annotated Anodyne O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1CCC(F)(F)F)N1CCOCC1 ZINC000095884605 JD Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1C(=O)c1cnccn1 ZINC000095884622 JD Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1C(=O)c1cnccn1 ZINC000095884623 JD Annotated Anodyne CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@@H]2N[C@H]3[C@H](C(=O)NC3CCC3)[C@H]2CO)c1 ZINC000095884634 JD Annotated Anodyne CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@H]2N[C@@H]3[C@@H](C(=O)NC3CCC3)[C@@H]2CO)c1 ZINC000095884635 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H]3c4ccc(-c5cncnc5)c(=O)n4C[C@@H]([C@@H]2CO)N3C(C)=O)c1 ZINC000095884636 JD Annotated Anodyne COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cncnc5)c4=O)[C@@H]2N3C(C)=O)c1 ZINC000095884637 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO ZINC000095884646 JD Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 ZINC000095884647 JD Annotated Anodyne CN(C)CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1 ZINC000095884648 JD Annotated Anodyne CN(C)CC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 ZINC000095884649 JD Annotated Anodyne COCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 ZINC000095884658 JD Annotated Anodyne COCC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO ZINC000095884659 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NC1CCC1 ZINC000095884711 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NC1CCC1 ZINC000095884712 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NC1CCC1 ZINC000095884713 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CC1 ZINC000095884817 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CC1 ZINC000095884818 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CC1 ZINC000095884819 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CC1 ZINC000095884820 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CC1 ZINC000095884821 JD Annotated Anodyne CS(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@H]21 ZINC000095884942 JD Annotated Anodyne CS(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@@H]21 ZINC000095884943 JD Annotated Anodyne CS(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@H]21 ZINC000095884944 JD Annotated Anodyne CS(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@@H]21 ZINC000095884945 JD Annotated Anodyne CS(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@H]21 ZINC000095884946 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@H]32)cc1 ZINC000095885061 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@@H]32)cc1 ZINC000095885062 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@H]32)cc1 ZINC000095885063 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@@H]32)cc1 ZINC000095885064 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@@H]32)cc1 ZINC000095885065 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@H]32)cc1 ZINC000095885066 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@H]32)cc1 ZINC000095885067 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@@H]32)cc1 ZINC000095885068 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095885191 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095885192 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095885193 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095885194 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095885195 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095885196 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]21 ZINC000095885197 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21 ZINC000095885198 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885298 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885299 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885300 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885301 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885302 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885303 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885304 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 ZINC000095885305 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 ZINC000095885316 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 ZINC000095885317 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 ZINC000095885318 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 ZINC000095885319 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 ZINC000095885320 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 ZINC000095885321 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885340 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885341 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885342 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885343 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885344 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885345 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885346 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885347 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)cc1 ZINC000095885391 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)cc1 ZINC000095885392 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)cc1 ZINC000095885393 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)cc1 ZINC000095885394 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)cc1 ZINC000095885395 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)cc1 ZINC000095885396 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)cc1 ZINC000095885397 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)cc1 ZINC000095885398 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCc1ccncn1 ZINC000095885429 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCc1ccncn1 ZINC000095885460 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCc1ccncn1 ZINC000095885461 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCc1ccncn1 ZINC000095885462 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCc1ccncn1 ZINC000095885463 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885506 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885507 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885508 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885509 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885510 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885511 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885512 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 ZINC000095885513 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885514 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885515 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885516 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885517 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885518 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885519 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885520 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095885521 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885530 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885531 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885532 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885533 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885534 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885535 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885536 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 ZINC000095885537 JD Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1 ZINC000095885607 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885757 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885758 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885759 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885760 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885761 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885762 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885763 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 ZINC000095885764 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885765 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885766 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885767 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885768 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885769 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885770 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885771 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 ZINC000095885772 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885886 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885887 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885888 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885889 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885890 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885891 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885892 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 ZINC000095885893 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885973 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885974 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885975 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885976 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885977 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885978 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885979 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 ZINC000095885980 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccccc3)O2)c1 ZINC000095886044 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccccc3)O2)c1 ZINC000095886045 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccccc3)O2)c1 ZINC000095886046 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccccc3)O2)c1 ZINC000095886047 JD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccccc3)O2)c1 ZINC000095886048 JD Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1 ZINC000095886064 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)cc1 ZINC000095886118 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccncn4)CC[C@H]32)cc1 ZINC000095886119 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 ZINC000095886120 JD Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 ZINC000095886121 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCCCC4)CC[C@@H]32)c1 ZINC000095886146 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCCCC4)CC[C@H]32)c1 ZINC000095886147 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCCCC4)CC[C@H]32)c1 ZINC000095886148 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCCCC4)CC[C@H]32)c1 ZINC000095886149 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCCCC4)CC[C@H]32)c1 ZINC000095886150 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCCCC4)CC[C@@H]32)c1 ZINC000095886151 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCCCC4)CC[C@@H]32)c1 ZINC000095886152 JD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCCCC4)CC[C@@H]32)c1 ZINC000095886153 JD Annotated Anodyne COc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)cc1 ZINC000095886154 JD Annotated Anodyne COc1ccc(CN2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 ZINC000095886155 JD Annotated Anodyne COc1ccc(CN2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 ZINC000095886156 JD Annotated Anodyne COc1ccc(CN2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 ZINC000095886157 JD Annotated Anodyne COc1ccc(CN2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 ZINC000095886158 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886605 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886606 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886607 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886608 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886609 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886610 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886611 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 ZINC000095886612 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NC1Cc2ccccc2C1 ZINC000095886621 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NC1Cc2ccccc2C1 ZINC000095886622 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NC1Cc2ccccc2C1 ZINC000095886623 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NC1Cc2ccccc2C1 ZINC000095886624 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NC1Cc2ccccc2C1 ZINC000095886625 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095886665 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095886666 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095886667 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095886668 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095886669 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095886670 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1 ZINC000095886671 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NC1CCC1 ZINC000095886965 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NC1CCC1 ZINC000095886966 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NC1CCC1 ZINC000095886967 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NC1CCC1 ZINC000095886968 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NC1CCC1 ZINC000095886969 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887156 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887157 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887158 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887159 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887160 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887161 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887162 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 ZINC000095887163 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095887314 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095887316 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095887319 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095887322 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095887323 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095887324 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095887325 JD Annotated Anodyne COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095887327 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccncn1 ZINC000095887442 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccncn1 ZINC000095887443 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccncn1 ZINC000095887445 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccncn1 ZINC000095887447 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccncn1 ZINC000095887448 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887467 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887470 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887471 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887472 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887473 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887475 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887477 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 ZINC000095887479 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 ZINC000095887635 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 ZINC000095887636 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 ZINC000095887637 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 ZINC000095887638 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 ZINC000095887639 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 ZINC000095887640 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 ZINC000095887641 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)CCN2CCCCC2)O1)NCc1ccncc1 ZINC000095887791 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCCC1 ZINC000095887906 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCCC1 ZINC000095887907 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCCC1 ZINC000095887908 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCCC1 ZINC000095887909 JD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCCC1 ZINC000095887910 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888012 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888013 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888014 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888015 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888016 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888017 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888018 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 ZINC000095888019 JD Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888073 JD Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888074 JD Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888075 JD Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888076 JD Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888077 JD Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888078 JD Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888079 JD Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888080 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 ZINC000095888330 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095888331 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 ZINC000095888332 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 ZINC000095888333 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095888334 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 ZINC000095888335 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095888336 JD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095888337 JD Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888695 JD Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888696 JD Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888697 JD Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888698 JD Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888699 JD Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888700 JD Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888701 JD Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095888702 JD Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095889132 JD Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095889133 JD Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095889134 JD Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095889135 JD Annotated Anodyne CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095889136 JD Annotated Anodyne CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095889137 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@H]1CO2 ZINC000095889224 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2 ZINC000095889225 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2 ZINC000095889226 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@H]1CO2 ZINC000095889227 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2 ZINC000095889228 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@H]1CO2 ZINC000095889229 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@H]1CO2 ZINC000095889230 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCC3)O[C@@H]1CO2 ZINC000095891531 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCC3)O[C@H]1CO2 ZINC000095891532 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCN3CCCC3)O[C@@H]1CO2 ZINC000095891533 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCC3)O[C@H]1CO2 ZINC000095891534 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCN3CCCC3)O[C@H]1CO2 ZINC000095891535 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCN3CCCC3)O[C@H]1CO2 ZINC000095891536 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCC3)O[C@@H]1CO2 ZINC000095891537 JD Annotated Anodyne CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCN3CCCC3)O[C@@H]1CO2 ZINC000095891538 JD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@@H]1CO2 ZINC000095891831 JD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@@H]1CO2 ZINC000095891832 JD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@@H]1CO2 ZINC000095891833 JD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@H]1CO2 ZINC000095891834 JD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@H]1CO2 ZINC000095891835 JD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@H]1CO2 ZINC000095891836 JD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@H]1CO2 ZINC000095891837 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095892037 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095892038 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095892039 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 ZINC000095892040 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 ZINC000095892041 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 ZINC000095892042 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 ZINC000095892043 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892074 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892075 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892076 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892077 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892078 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892079 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892080 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892081 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095892082 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095892083 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095892084 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095892085 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095892086 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 ZINC000095892087 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1 ZINC000095892088 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1 ZINC000095892089 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 ZINC000095892111 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 ZINC000095892112 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 ZINC000095892113 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 ZINC000095892114 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 ZINC000095892115 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 ZINC000095892116 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 ZINC000095892117 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 ZINC000095892118 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095892153 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 ZINC000095892154 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095892155 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 ZINC000095892156 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 ZINC000095892157 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095892158 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095892159 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892393 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892394 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892395 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892396 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892397 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892398 JD Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892399 JD Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 ZINC000095892400 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898923 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898924 JD Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898925 JD Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898926 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898927 JD Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898928 JD Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898929 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095898930 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898959 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898960 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898961 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898962 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898963 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898964 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898965 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 ZINC000095898966 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899082 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899083 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899084 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899085 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899086 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899087 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899088 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899089 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899090 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899091 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899092 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899093 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899094 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899095 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 ZINC000095899096 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899097 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899098 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899099 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899100 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899101 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899102 JD Annotated Anodyne CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899103 JD Annotated Anodyne CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 ZINC000095899104 JD Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO ZINC000095899224 JD Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO ZINC000095899225 JD Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO ZINC000095899226 JD Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO ZINC000095899227 JD Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO ZINC000095899228 JD Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO ZINC000095899229 JD Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO ZINC000095899230 JD Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO ZINC000095899231 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)C1CCOCC1 ZINC000095899409 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095899410 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095899411 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095899412 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)C1CCOCC1 ZINC000095899413 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095899414 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)C1CCOCC1 ZINC000095899415 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@H]1O2 ZINC000095899423 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@@H]1O2 ZINC000095899424 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@H]1O2 ZINC000095899425 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@@H]1O2 ZINC000095899426 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@@H]1O2 ZINC000095899427 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@H]1O2 ZINC000095899428 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@@H]1O2 ZINC000095899429 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@H]1O2 ZINC000095899430 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095899657 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095899658 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095899659 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095899660 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@H]3[C@H](CO)O2)CC1 ZINC000095899661 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095899662 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@H]3[C@H](CO)O2)CC1 ZINC000095899663 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095899664 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095899882 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095899883 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095899884 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095899885 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095899886 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095899887 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095899888 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095900000 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095900001 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095900002 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095900003 JD Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 ZINC000095900070 JD Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 ZINC000095900071 JD Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095900072 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900073 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900074 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900075 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900076 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900077 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900078 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900079 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2 ZINC000095900080 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]2O3)c1 ZINC000095900270 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)c1 ZINC000095900271 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]2O3)c1 ZINC000095900272 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095900273 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)c1 ZINC000095900274 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095900275 JD Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)c1 ZINC000095900276 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccnc3)O[C@@H](CO)[C@H]1O2 ZINC000095900412 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@@H]1O2 ZINC000095900413 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@@H](CO)[C@H]1O2 ZINC000095900414 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@@H]1O2 ZINC000095900415 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cccnc3)O[C@@H](CO)[C@@H]1O2 ZINC000095900416 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@H]1O2 ZINC000095900417 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@@H](CO)[C@@H]1O2 ZINC000095900418 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@H]1O2 ZINC000095900419 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3OC)O[C@@H](CO)[C@H]1O2 ZINC000095900449 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3OC)O[C@H](CO)[C@@H]1O2 ZINC000095900450 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3OC)O[C@@H](CO)[C@H]1O2 ZINC000095900451 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3OC)O[C@H](CO)[C@@H]1O2 ZINC000095900452 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3OC)O[C@@H](CO)[C@@H]1O2 ZINC000095900453 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3OC)O[C@H](CO)[C@H]1O2 ZINC000095900454 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3OC)O[C@@H](CO)[C@@H]1O2 ZINC000095900455 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3OC)O[C@H](CO)[C@H]1O2 ZINC000095900456 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 ZINC000095900519 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2 ZINC000095900520 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 ZINC000095900521 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2 ZINC000095900522 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095900523 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@H]1O2 ZINC000095900524 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095900525 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@H]1O2 ZINC000095900526 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@@H]3[C@H](CO)O2)cc1 ZINC000095900535 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@H]3[C@@H](CO)O2)cc1 ZINC000095900536 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@@H]3[C@H](CO)O2)cc1 ZINC000095900537 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@H]3[C@@H](CO)O2)cc1 ZINC000095900538 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@H]3[C@H](CO)O2)cc1 ZINC000095900539 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@@H]3[C@@H](CO)O2)cc1 ZINC000095900540 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@H]3[C@H](CO)O2)cc1 ZINC000095900541 JD Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)CN(C)C)ccc4O[C@@H]3[C@@H](CO)O2)cc1 ZINC000095900542 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1cccnc1 ZINC000095900948 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)c1cccnc1 ZINC000095900949 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1cccnc1 ZINC000095900950 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)c1cccnc1 ZINC000095900951 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)c1cccnc1 ZINC000095900952 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)c1cccnc1 ZINC000095900953 JD Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)c1cccnc1 ZINC000095900954 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccncc3)O[C@@H](CO)[C@H]1O2 ZINC000095900966 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccncc3)O[C@H](CO)[C@@H]1O2 ZINC000095900967 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccncc3)O[C@@H](CO)[C@H]1O2 ZINC000095900968 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccncc3)O[C@H](CO)[C@@H]1O2 ZINC000095900969 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccncc3)O[C@@H](CO)[C@@H]1O2 ZINC000095900970 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccncc3)O[C@H](CO)[C@H]1O2 ZINC000095900971 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccncc3)O[C@@H](CO)[C@@H]1O2 ZINC000095900972 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccncc3)O[C@H](CO)[C@H]1O2 ZINC000095900973 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H](CO)[C@H]1O2 ZINC000095901018 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@H](CO)[C@@H]1O2 ZINC000095901019 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H](CO)[C@H]1O2 ZINC000095901020 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@H](CO)[C@@H]1O2 ZINC000095901021 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H](CO)[C@@H]1O2 ZINC000095901022 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@H](CO)[C@H]1O2 ZINC000095901023 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H](CO)[C@@H]1O2 ZINC000095901024 JD Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@H](CO)[C@H]1O2 ZINC000095901025 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901103 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901104 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901250 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901251 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901252 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901253 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901254 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901255 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901256 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 ZINC000095901265 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2 ZINC000095901266 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 ZINC000095901267 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2 ZINC000095901268 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095901269 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@H]1O2 ZINC000095901270 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095901271 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@H]1O2 ZINC000095901272 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@H]1O2 ZINC000095901273 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@@H]1O2 ZINC000095901274 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@H]1O2 ZINC000095901275 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@@H]1O2 ZINC000095901276 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@@H]1O2 ZINC000095901277 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@H]1O2 ZINC000095901278 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@@H]1O2 ZINC000095901279 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@H]1O2 ZINC000095901280 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 ZINC000095901295 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2 ZINC000095901296 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 ZINC000095901297 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2 ZINC000095901298 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@H]1O2 ZINC000095901299 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095901300 JD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@H]1O2 ZINC000095901301 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@H]1O2 ZINC000095901378 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@@H]1O2 ZINC000095901379 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@H]1O2 ZINC000095901380 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@@H]1O2 ZINC000095901381 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@@H]1O2 ZINC000095901382 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2 ZINC000095901383 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@@H]1O2 ZINC000095901384 JD Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2 ZINC000095901385 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901483 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901484 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901485 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901486 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901487 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901488 JD Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901489 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901547 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901548 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901549 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901550 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901551 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901552 JD Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901553 JD Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901554 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095901607 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095901608 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095901609 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095901610 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@H]3[C@H](CO)O2)CC1 ZINC000095901611 JD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095901612 JD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095901613 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095902032 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095902033 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095902034 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095902035 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095902036 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095902037 JD Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)cc1 ZINC000095902038 JD Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCOCC1 ZINC000095902156 JD Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCOCC1 ZINC000095902157 JD Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1 ZINC000095902158 JD Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCOCC1 ZINC000095902159 JD Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1 ZINC000095902160 JD Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCOCC1 ZINC000095902161 JD Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCOCC1 ZINC000095903183 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cccc(F)c1 ZINC000095904690 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095904691 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095904692 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cccc(F)c1 ZINC000095904693 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cccc(F)c1 ZINC000095904694 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095904695 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cccc(F)c1 ZINC000095904696 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccc(F)c1 ZINC000095904697 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095904910 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095904911 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095904912 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095904914 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095904915 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095904916 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO ZINC000095904917 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO ZINC000095904918 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 ZINC000095905033 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 ZINC000095905034 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 ZINC000095905035 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 ZINC000095905036 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 ZINC000095905037 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 ZINC000095905038 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 ZINC000095905039 JD Annotated Anodyne O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 ZINC000095905040 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO ZINC000095905212 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO ZINC000095905213 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO ZINC000095905214 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO ZINC000095905215 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO ZINC000095905216 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO ZINC000095905217 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO ZINC000095905218 JD Annotated Anodyne COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO ZINC000095905219 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@H]2CO)cc1 ZINC000095905535 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4(O)CCCC4)nn3)O[C@@H]2CO)cc1 ZINC000095905536 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@@H]2CO)cc1 ZINC000095905537 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@H]2CO)cc1 ZINC000095905538 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4(O)CCCC4)nn3)O[C@@H]2CO)cc1 ZINC000095905539 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4(O)CCCC4)nn3)O[C@H]2CO)cc1 ZINC000095905540 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4(O)CCCC4)nn3)O[C@H]2CO)cc1 ZINC000095905541 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@@H]2CO)cc1 ZINC000095905542 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(F)cc1 ZINC000095905548 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(F)cc1 ZINC000095905549 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(F)cc1 ZINC000095905550 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(F)cc1 ZINC000095905551 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(F)cc1 ZINC000095905552 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(F)cc1 ZINC000095905553 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(F)cc1 ZINC000095905554 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1 ZINC000095905624 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1 ZINC000095905625 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1 ZINC000095905626 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1 ZINC000095905627 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1 ZINC000095905628 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1 ZINC000095905629 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1 ZINC000095905630 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1 ZINC000095905631 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905653 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905654 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905655 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905656 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905657 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905658 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095905659 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095905660 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905661 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905662 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905663 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905664 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905665 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905666 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905667 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095905668 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO ZINC000095905715 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO ZINC000095905716 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO ZINC000095905717 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO ZINC000095905718 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO ZINC000095905719 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO ZINC000095905720 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO ZINC000095905721 JD Annotated Anodyne O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO ZINC000095905722 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 ZINC000095905766 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 ZINC000095905767 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 ZINC000095905768 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 ZINC000095905769 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 ZINC000095905770 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 ZINC000095905771 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 ZINC000095905772 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 ZINC000095905773 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905809 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905810 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905811 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905812 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905813 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905814 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905815 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905816 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095905900 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095905901 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095905902 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095905903 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095905904 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095905905 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 ZINC000095905906 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 ZINC000095905907 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)cc1 ZINC000095905956 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)cc1 ZINC000095905957 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)cc1 ZINC000095905958 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)cc1 ZINC000095905959 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)cc1 ZINC000095905960 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)cc1 ZINC000095905961 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)cc1 ZINC000095905962 JD Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)cc1 ZINC000095905963 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1 ZINC000095906050 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1 ZINC000095906051 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1 ZINC000095906052 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1 ZINC000095906053 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1 ZINC000095906054 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1 ZINC000095906055 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1 ZINC000095906056 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1 ZINC000095906057 JD Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906113 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906114 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906115 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906116 JD Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906117 JD Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906118 JD Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1 ZINC000095906119 JD Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095906120 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3OC)[C@H](CO)O2)c1 ZINC000095906175 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3OC)[C@@H](CO)O2)c1 ZINC000095906176 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3OC)[C@H](CO)O2)c1 ZINC000095906177 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3OC)[C@@H](CO)O2)c1 ZINC000095906178 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3OC)[C@H](CO)O2)c1 ZINC000095906179 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3OC)[C@@H](CO)O2)c1 ZINC000095906180 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3OC)[C@H](CO)O2)c1 ZINC000095906181 JD Annotated Anodyne COc1cccc(CNC(=O)C[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3OC)[C@@H](CO)O2)c1 ZINC000095906182 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095906262 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095906263 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095906264 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095906265 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095906266 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095906267 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 ZINC000095906268 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 ZINC000095906269 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095906396 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095906397 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095906398 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095906399 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095906400 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 ZINC000095906489 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 ZINC000095906490 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906491 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906492 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 ZINC000095906493 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906494 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 ZINC000095906495 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906496 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)Cc3ccccc3)O[C@H]2CO)cc1 ZINC000095906497 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 ZINC000095906498 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)Cc3ccccc3)O[C@H]2CO)cc1 ZINC000095906499 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 ZINC000095906500 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)Cc3ccccc3)O[C@H]2CO)cc1 ZINC000095906501 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 ZINC000095906502 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 ZINC000095906503 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1 ZINC000095906559 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1 ZINC000095906560 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1 ZINC000095906561 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1 ZINC000095906562 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1 ZINC000095906563 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1 ZINC000095906564 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1 ZINC000095906565 JD Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1 ZINC000095906566 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)c1 ZINC000095906567 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)c1 ZINC000095906568 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)c1 ZINC000095906569 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)c1 ZINC000095906570 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)c1 ZINC000095906571 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)c1 ZINC000095906572 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)c1 ZINC000095906573 JD Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)c1 ZINC000095906574 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906575 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906576 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906577 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906578 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906579 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906580 JD Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906581 JD Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906582 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095906619 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906620 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095906621 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906622 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095906623 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906624 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 ZINC000095906625 JD Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 ZINC000095906626 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2CO)c1 ZINC000095906713 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2CO)c1 ZINC000095906714 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2CO)c1 ZINC000095906715 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2CO)c1 ZINC000095906716 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2CO)c1 ZINC000095906717 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2CO)c1 ZINC000095906718 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2CO)c1 ZINC000095906719 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2CO)c1 ZINC000095906720 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO)c1ccccc1 ZINC000095906774 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO)c1ccccc1 ZINC000095906775 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 ZINC000095906776 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 ZINC000095906777 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 ZINC000095906778 JD Annotated Anodyne O=S(=O)(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO)c1ccccc1 ZINC000095906779 JD Annotated Anodyne O=S(=O)(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 ZINC000095906780 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906966 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906967 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906968 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906969 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906970 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906971 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906972 JD Annotated Anodyne O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906973 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCc2ccccc2C1 ZINC000095907077 JD Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095907078 JD Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCc2ccccc2C1 ZINC000095907079 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCc2ccccc2C1 ZINC000095907080 JD Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCc2ccccc2C1 ZINC000095907081 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095907150 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095907151 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095907152 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095907153 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095907154 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095907155 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 ZINC000095907156 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 ZINC000095907157 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095907342 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095907343 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095907344 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095907345 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095907346 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO ZINC000095907347 JD Annotated Anodyne Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO ZINC000095907348 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1 ZINC000095907531 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Cc3ccncc3)O[C@@H]2CO)c1 ZINC000095907532 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1 ZINC000095907533 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1 ZINC000095907534 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@@H]2CO)c1 ZINC000095907535 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Cc3ccncc3)O[C@@H]2CO)c1 ZINC000095907536 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1 ZINC000095907537 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@@H]2CO)c1 ZINC000095907538 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccccc1F ZINC000095907926 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccccc1F ZINC000095907927 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccccc1F ZINC000095907928 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccccc1F ZINC000095907929 JD Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccccc1F ZINC000095907930 JD Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccccc1F ZINC000095907931 JD Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccccc1F ZINC000095907932 JD Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccccc1F ZINC000095907933 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO ZINC000095907957 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@H]1C=C[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO ZINC000095907958 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1C=C[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO ZINC000095907959 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO ZINC000095907960 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO ZINC000095907961 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@H]1C=C[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO ZINC000095907962 JD Annotated Anodyne O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO ZINC000095907963 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095908074 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095908075 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095908076 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095908077 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095908078 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095908079 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 ZINC000095908080 JD Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 ZINC000095908081 JD Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4C(=O)[C@H](OC(C)=O)[C@]3(C2)[C@H]1O ZINC000095909327 JD Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4C(=O)[C@H](O)[C@]3(C2)[C@H]1OC(C)=O ZINC000095909328 JD Annotated Mild in-vitro biogenic COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000095909329 JD Annotated Anodyne in-vitro biogenic CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(OC(C)(C)O[C@@H]5[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000095909906 JD Annotated Anodyne in-vitro biogenic COc1cc(C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1C ZINC000095909911 JD Annotated Anodyne in-vitro biogenic C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095910092 JD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H](O)/C2=C/[C@H](OC(C)=O)[C@@H]3C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C ZINC000095910467 JD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000095910468 JD Annotated Anodyne in-vitro biogenic CCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095911204 JD Annotated Anodyne in-vitro biogenic C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C ZINC000095911282 JD Annotated Mild in-vitro biogenic C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C ZINC000095911283 JD Annotated Mild in-vitro biogenic C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000095911427 JD Annotated Reactive in-vitro biogenic C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1O ZINC000095911521 JD Annotated Mild in-vitro biogenic C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O ZINC000095911523 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095911632 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000095911633 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095911634 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095911635 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095911636 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095911637 JD Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H](O)C[C@]13C ZINC000095911639 JD Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000095911640 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O ZINC000095911644 JD Annotated Mild in-vitro biogenic C=C1[C@@H](O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@H]1O[C@H]13 ZINC000095911648 JD Annotated Mild in-vitro biogenic 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)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000095911720 JD Annotated Mild in-vitro biogenic C=C1CC[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]1CCC1=CCOC1=O ZINC000095911726 JD Annotated Mild in-vitro biogenic CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@]23CO[C@@]1(O)[C@]12[C@H]3CC[C@H]([C@H]1OC(C)=O)[C@]1(CO1)[C@@H]2O ZINC000095912538 JD Annotated Anodyne in-vitro biogenic CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@@H]3O[C@@]321 ZINC000095912639 JD Annotated Anodyne in-vitro biogenic COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000095912672 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O ZINC000095912807 JD Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4C(=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000095912809 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095912810 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000095913360 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2[C@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O ZINC000095913411 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000095913477 JD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095913478 JD Annotated Mild in-vitro biogenic CCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000095913480 JD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@@H](OC(C)=O)[C@H](O)[C@]34C[C@H]5C[C@H](O[C@@]5(CO)[C@H]3O)[C@@H]24)C1(C)C ZINC000095913482 JD Annotated Anodyne in-vitro biogenic COc1cc(/C=C/C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000095913566 JD Annotated Anodyne in-vitro biogenic C=C(C(=O)CC)[C@H]1[C@H](O)[C@@]2(O)C(C)=CC(=O)C2=C(C)[C@@H](OC(=O)[C@]2(C)O[C@H]2C)[C@@H]1OC(C)=O ZINC000095913640 JD Annotated Mild in-vitro biogenic O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000095914039 JD Annotated Clean in-vitro biogenic CO[C@H]1CC(=O)O[C@@H](/C=C\[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O ZINC000095914228 JD Annotated Anodyne in-vitro biogenic C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[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 ZINC000095914257 JD Annotated Mild C=C1C2=C(C=C[C@@]34C[C@@H](CC[C@@H]13)[C@](C)(O)C4)C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000095914397 JD Annotated Mild in-vitro biogenic CC(=O)C[C@@H]1[C@@H](CO)O[C@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@@H]1O ZINC000095914409 JD Annotated Anodyne in-vitro biogenic C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)[C@@H](O)C[C@H]5O)[C@]3(C2)[C@@H]1OC(C)=O ZINC000095914749 JD Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@@](C2)([C@@H]1OC(C)=O)[C@]1(O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2[C@@H]1O ZINC000095914752 JD Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@]1(O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2[C@@H]1O ZINC000095914757 JD Annotated Mild in-vitro biogenic CC1=CCC[C@@H]2[C@@](C)(CC/C(=C/CO)CO)[C@H](C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C ZINC000095915002 JD Annotated Anodyne in-vitro biogenic C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2C(=O)O)[C@@H]1OC(C)=O ZINC000095918637 JD Annotated Mild in-vitro biogenic CC1(C)O[C@@](C)(O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000095918817 JD Annotated Anodyne in-vitro biogenic CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000095918818 JD Annotated Reactive in-vitro biogenic CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](OC(C)=O)[C@]21CO1 ZINC000095919016 JD Annotated Anodyne in-vitro biogenic COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095919443 JD Annotated Anodyne in-vitro biogenic C[C@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO ZINC000095920552 JD Annotated Mild Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](O)c3ccc(O)cc3)cc2)cc1 ZINC000095920729 JD Annotated Mild CC(C)CCN1C(=O)[C@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3S(=O)(=O)N2)C(=O)c2ccccc21 ZINC000095921007 JD Annotated Anodyne C[C@H]1N[C@@H](N)CC[C@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O ZINC000095921409 JD Annotated Anodyne O=C1[C@@H]2[C@@H]3C=C[C@@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000095926494 JD Annotated Bother CCCCN1CCS(=O)(=O)N(Cc2cn(Cc3cccc(Cl)c3)nn2)[C@H](C(=O)OC)C1 ZINC000096019085 JD Annotated Anodyne C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccc(Cl)cc3)nn2)CCS1(=O)=O ZINC000096019588 JD Annotated Anodyne C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccc(Cl)cc3)nn2)CCS1(=O)=O ZINC000096019589 JD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(Cc3ccccc3)nn2)CCS(=O)(=O)N1Cc1ccccc1 ZINC000096019654 JD Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(Cc3ccccc3)nn2)CCS(=O)(=O)N1Cc1ccccc1 ZINC000096019656 JD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1cn(Cc2ccccc2)nn1 ZINC000096019711 JD Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1cn(Cc2ccccc2)nn1 ZINC000096019714 JD Annotated Anodyne COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096019765 JD Annotated Anodyne COC(=O)[C@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096019766 JD Annotated Anodyne COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096019785 JD Annotated Anodyne COC(=O)[C@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096019787 JD Annotated Anodyne COC(=O)[C@@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096019788 JD Annotated Anodyne COC(=O)[C@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096019790 JD Annotated Anodyne CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(Cl)cc3)nn2)[C@H](C(=O)OC)C1 ZINC000096019792 JD Annotated Anodyne COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019818 JD Annotated Anodyne COC(=O)[C@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019819 JD Annotated Anodyne COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 ZINC000096019835 JD Annotated Anodyne COC(=O)[C@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 ZINC000096019837 JD Annotated Anodyne C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCO2)nn1 ZINC000096020692 JD Annotated Anodyne C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCO2)nn1 ZINC000096020693 JD Annotated Anodyne O=S1(=O)C[C@@H](N2CCSCC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 ZINC000096020839 JD Annotated Anodyne O=S1(=O)C[C@H](N2CCSCC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 ZINC000096020840 JD Annotated Anodyne O=S1(=O)C[C@@H](N2CCSCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000096020841 JD Annotated Anodyne O=S1(=O)C[C@H](N2CCSCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000096020842 JD Annotated Anodyne CN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000096020942 JD Annotated Anodyne CN1CCN([C@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000096020943 JD Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(CC3CC3)CC2)CN1Cc1cn(Cc2ccccc2C(F)(F)F)nn1 ZINC000096021104 JD Annotated Anodyne O=S1(=O)C[C@H](N2CCN(CC3CC3)CC2)CN1Cc1cn(Cc2ccccc2C(F)(F)F)nn1 ZINC000096021105 JD Annotated Anodyne CN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1 ZINC000096021108 JD Annotated Anodyne CN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1 ZINC000096021109 JD Annotated Anodyne CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C ZINC000096021285 JD Annotated Anodyne COC(=O)[C@H]1C[C@]23C=CC(=O)N2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3 ZINC000096085928 JD Annotated Anodyne COC(=O)[C@@H]1C[C@]23C=CC(=O)N2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3 ZINC000096085931 JD Annotated Anodyne CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@H]1O)C2 ZINC000096167443 JD Annotated Anodyne CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@@H]1O)C2 ZINC000096167444 JD Annotated Anodyne CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@H]1O)C2 ZINC000096167445 JD Annotated Anodyne CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@@H]1O)C2 ZINC000096167446 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(C3CCC3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O ZINC000096167447 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(C3CCC3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O ZINC000096167448 JD Annotated Anodyne CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@@H](F)[C@H]1O)C2 ZINC000096167456 JD Annotated Anodyne CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@@H](F)[C@@H]1O)C2 ZINC000096167457 JD Annotated Anodyne CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@H](F)[C@H]1O)C2 ZINC000096167458 JD Annotated Anodyne CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@H](F)[C@@H]1O)C2 ZINC000096167459 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@@H](F)[C@H]1O ZINC000096167460 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@@H](F)[C@@H]1O ZINC000096167461 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@H](F)[C@H]1O ZINC000096167462 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@H](F)[C@@H]1O ZINC000096167463 JD Annotated Anodyne CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@@H](F)[C@H]1O)C2 ZINC000096167468 JD Annotated Anodyne CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@@H](F)[C@@H]1O)C2 ZINC000096167469 JD Annotated Anodyne CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@H](F)[C@H]1O)C2 ZINC000096167470 JD Annotated Anodyne CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@H](F)[C@@H]1O)C2 ZINC000096167471 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@@H](F)[C@H]1O ZINC000096167472 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@@H](F)[C@@H]1O ZINC000096167473 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@H](F)[C@H]1O ZINC000096167474 JD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CC[C@H](F)[C@@H]1O ZINC000096167475 JD Annotated Anodyne C[C@H]1CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(C)(C)C)nc3C(F)(F)F)C2)C1=O ZINC000096167478 JD Annotated Anodyne Cn1nccc1S(=O)(=O)N1CC[C@@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@H](O)C1 ZINC000096167532 JD Annotated Anodyne Cn1nccc1S(=O)(=O)N1CC[C@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@H](O)C1 ZINC000096167533 JD Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)c3ccc[nH]c3=O)CN12 ZINC000096168537 JD Annotated Anodyne O=C(Nc1cc(N2CCCC2)nc(N2CCCC2)c1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O ZINC000096168626 JD Annotated Mild C/C(=N\NC(=O)CN1CCOCC1)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1 ZINC000096169149 JD Annotated Reactive CC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@@H](C)[C@H]2OCC(=O)[C@H]21 ZINC000096170014 JD Annotated Anodyne C[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21 ZINC000096170015 JD Annotated Anodyne C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12 ZINC000096170017 JD Annotated Anodyne CC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@@H]21 ZINC000096170023 JD Annotated Anodyne CC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12 ZINC000096170025 JD Annotated Anodyne CC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21 ZINC000096170027 JD Annotated Anodyne C/C(=N\OCCO)c1ccc2nnc(Cc3ccc4ncc(N5CCN(C)CC5)cc4c3)n2n1 ZINC000096170369 JD Annotated Mild COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(O)n[nH]c4c3)CC(=O)NC1=O)C2 ZINC000096173506 JD Annotated Mild COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)CC(=O)NC1=O)C2 ZINC000096173508 JD Annotated Mild COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)CC(=O)NC1=O)C2 ZINC000096173544 JD Annotated Mild CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(F)c(F)cc3F)C2)nc(OC)c1F ZINC000096173861 JD Annotated Anodyne COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)cc(F)c(F)c3F)C2)nc(C)c1F ZINC000096173868 JD Annotated Anodyne CC1(C2=CC(Nc3nc(N4C[C@@H](O)C[C@H]4C(=O)Cc4cnccn4)nn4cccc34)=NC2)CC1 ZINC000096177877 JD Annotated Anodyne CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)C2)nc1C ZINC000096272847 JD Annotated Mild CC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000096273256 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@@H]3CCN[C@@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000096273259 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@H]3NCC[C@@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000096273260 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@@H]3CCCN[C@@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000096273261 JD Annotated Anodyne CC(C)=CCn1c(N2C[C@H]3NCCC[C@@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000096273262 JD Annotated Anodyne CC(C)=CCn1c(N2CC[C@H]3CNC[C@@H]32)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000096273263 JD Annotated Anodyne CC(C)=CCn1c(N2CC[C@@H]3CNC[C@@H]32)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000096273264 JD Annotated Anodyne C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cccc(C#N)c4)cc3)CC2)NC(=O)NC1=O ZINC000096273623 JD Annotated Mild C#Cc1ccc(-c2csc(NC(=O)[C@H](Cc3cscn3)NC(=O)[C@H]3O[C@@H]3C(=O)O)n2)cc1 ZINC000096273812 JD Annotated Mild CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C ZINC000096283079 JD Annotated Mild CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 ZINC000096283565 JD Annotated Anodyne COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 ZINC000096284027 JD Annotated Anodyne COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 ZINC000096284029 JD Annotated Anodyne COc1ccc2nccc([C@H](O)[C@@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000096284033 JD Annotated Anodyne COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1 ZINC000096284034 JD Annotated Anodyne COc1ccc2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000096284037 JD Annotated Anodyne COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000096284044 JD Annotated Anodyne COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 ZINC000096284048 JD Annotated Anodyne COc1ccc2nccc([C@H](O)[C@@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000096284054 JD Annotated Anodyne COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000096284055 JD Annotated Anodyne COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)C(F)F)CC3)c(F)c2)C(=O)O1 ZINC000096285286 JD Annotated Anodyne O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2F ZINC000096286283 JD Annotated Anodyne O=C(O)C[C@@H](NC(=O)c1ccc([C@@H]2C[C@@H]2C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000096299886 JD Annotated Anodyne O=C(O)C[C@H](NC(=O)c1ccc([C@@H]2C[C@@H]2C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 ZINC000096299887 JD Annotated Anodyne CSCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O ZINC000096900186 JD Annotated Mild Cc1cc(O)c2c(c1)[C@@H]([C@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000096901499 JD Annotated Anodyne CSCC[C@H](N)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)CCSC ZINC000096902449 JD Annotated Mild CC(C)=C1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C)N[C@H]32)n2c1nc1ccccc1c2=O ZINC000096903228 JD Annotated Anodyne CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@@H](C(=O)c3csc(CN4CCN(C)CC4)n3)[C@@H]21 ZINC000096904369 JD Annotated Anodyne CC(=O)OCC1=C2[C@H](OC(=O)C(C)C)C[C@]3(COC(C)=O)O[C@@H]3/C=C\[C@]3(C)O[C@@H]3[C@@H]2OC1=O ZINC000096905845 JD Annotated Anodyne CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32[C@@H](O)[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1 ZINC000096906152 JD Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000096906191 JD Annotated Mild O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(-n5cc(CO)oc5=O)nc4)ccc3N12 ZINC000096907367 JD Annotated Anodyne CCOC(=O)CCCOc1ccc(CCNc2nc(N)c3nc(-n4nccn4)n(C)c3n2)cc1 ZINC000096907701 JD Annotated Anodyne CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)Nc1ccc(Br)cc12 ZINC000096908922 JD Annotated Anodyne CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)Nc1ccc(Br)cc12 ZINC000096908923 JD Annotated Anodyne Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@H](O)c3ccc(O)cc3)cc2)cc1 ZINC000096914692 JD Annotated Mild C[C@@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO ZINC000096914693 JD Annotated Mild Cc1c([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)csc1C#N ZINC000096921707 JD Annotated Mild Cc1c([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)csc1C#N ZINC000096921708 JD Annotated Mild N#Cc1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1F ZINC000096921709 JD Annotated Mild N#Cc1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1F ZINC000096921710 JD Annotated Mild Cc1c([C@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CN2)ccc(F)c1C#N ZINC000096921717 JD Annotated Mild Cc1c([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CN2)ccc(F)c1C#N ZINC000096921718 JD Annotated Mild Cc1c([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CN2)ccc(F)c1C#N ZINC000096921719 JD Annotated Mild Cc1c([C@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CN2)ccc(F)c1C#N ZINC000096921720 JD Annotated Mild Cc1c([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc(F)c1C#N ZINC000096921721 JD Annotated Mild Cc1c([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc(F)c1C#N ZINC000096921722 JD Annotated Mild O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1 ZINC000096922152 JD Annotated Anodyne O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](Cc3ccc(O)cc3)CO[C@@H]1C2 ZINC000096923815 JD Annotated Anodyne C=C1C2=CC(=O)O[C@]2(OC)C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000096923935 JD Annotated Mild CC(=O)O[C@@H]1CC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@H]3C)[C@@]2(C)[C@H]1OC(C)=O ZINC000096923937 JD Annotated Anodyne CSCC[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 ZINC000096927646 JD Annotated Anodyne CONC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCO1 ZINC000096933620 JD Annotated Anodyne O=C(CO)N1CCN(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CCO1 ZINC000096933624 JD Annotated Anodyne COC(=O)c1nnn([C@@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)c1C(=O)OC ZINC000096934594 JD Annotated Mild COC(=O)c1nnn([C@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)c1C(=O)OC ZINC000096934595 JD Annotated Mild O=c1ccc2ccc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 ZINC000096934614 JD Annotated Anodyne O=c1c(F)cc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 ZINC000096934615 JD Annotated Anodyne O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC[C@@H](CNCc2cc3c(cn2)OCCO3)C1 ZINC000096934616 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cc(N)cnc5n4CC3)c(F)c2)C(=O)O1 ZINC000096937690 JD Annotated Anodyne O=C(C(F)F)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 ZINC000096937695 JD Annotated Anodyne O=C(C(F)F)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 ZINC000096937696 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 ZINC000096937697 JD Annotated Anodyne CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 ZINC000096937698 JD Annotated Anodyne COC(=S)NC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 ZINC000096937699 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N2[C@H](C)[C@@H]2CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1 ZINC000098067413 JD Annotated Anodyne Cc1ccc(S(=O)(=O)N2[C@@H](C)[C@@H]2CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1 ZINC000098067414 JD Annotated Anodyne CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OCCCCO)CN1C ZINC000098082340 JD Annotated Anodyne CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OCCCO)CN1C ZINC000098082344 JD Annotated Anodyne N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@]12C(=O)N(CCCBr)c1ccccc12 ZINC000098083903 JD Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@@]12C(=O)N(CCCBr)c1ccccc12 ZINC000098083904 JD Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)N(CCCCCCBr)c1ccccc12 ZINC000098084681 JD Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(CCCCCCBr)c1ccccc12 ZINC000098084682 JD Annotated Reactive CCOC(=O)c1nn2c(=O)c3ccccc3nc2n1-c1ccc(S(=O)(=O)NC(C)=O)cc1 ZINC000098084800 JD Annotated Anodyne COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C ZINC000098207877 JD Annotated Anodyne C[C@@H]1N[C@@H](N)CC[C@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O ZINC000098208712 JD Annotated Anodyne C[C@@H]1N[C@@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O ZINC000098208713 JD Annotated Anodyne N[C@@H](Cc1ccccc1)[C@]1(O)N=C(C2=N/C(=C\c3ccc(O)cc3)C(=O)N2CC(=O)O)CS1 ZINC000098208740 JD Annotated Anodyne C[C@H]1ON[C@@H](c2c(Cl)cccc2Cl)[C@H]1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)O)C(C)(C)S1 ZINC000098208813 JD Annotated Mild C[C@H]1ON[C@H](c2c(Cl)cccc2Cl)[C@H]1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)O)C(C)(C)S1 ZINC000098208814 JD Annotated Mild C[C@H]1O[C@](O)([C@@H](N)Cc2ccccc2)N=C1C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O ZINC000098209262 JD Annotated Anodyne C[C@@H](OP(=O)(O)O)[C@H](NC(=O)/C=C\CCCCSSCCS(=O)(=O)O)C(=O)O ZINC000098209408 JD Annotated Reactive CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc1ccc(C(=O)NCCOP(=O)(O)O)cc1 ZINC000098209607 JD Annotated Anodyne